***** INTEGRATE ***** (VERSION Jun 1, 2017 BUILT=20170923) 8-Nov-2017 INPUT PARAMETER VALUES ---------------------- MAXIMUM_NUMBER_OF_PROCESSORS= 4 (0: automatic choice of OpenMP threads) number of OpenMP threads used 4 MAXIMUM_NUMBER_OF_JOBS= 1 (0:automatic choice of forked main tasks) number of forked INTEGRATE tasks 1 CLUSTER_NODES= SECONDS= 0 NAME_TEMPLATE_OF_DATA_FRAMES=/Users/jfraser/METHODS/yhsp90-02/collect_2_0????.cbf CBF DATA_RANGE= 1 1685 NUMBER_OF_IMAGES_IN_CACHE= 52 MINIMUM_VALID_PIXEL_VALUE= 0 OVERLOAD= 431730 BACKGROUND_PIXEL= 6.00 SIGNAL_PIXEL= 3.00 MAXIMUM_ERROR_OF_SPOT_POSITION= 3.0 MAXIMUM_ERROR_OF_SPINDLE_POSITION= 2.0 MINPK= 75.00000 CUT= 2.00 PROFILE_FITTING= TRUE SPACE_GROUP_NUMBER= 75 UNIT_CELL_CONSTANTS= 73.92 73.92 109.99 90.000 90.000 90.000 ROTATION_AXIS= 0.99999 -0.00273 0.00440 OSCILLATION_RANGE= 0.100000 DEGREES STARTING_ANGLE= 0.000 STARTING_FRAME= 1 X-RAY_WAVELENGTH= 1.11583 ANGSTROM INCIDENT_BEAM_DIRECTION= -0.003043 -0.000551 0.896189 NUMBER OF DETECTOR SEGMENTS 1 NX= 2463 NY= 2527 QX= 0.17200 QY= 0.17200 ORGX= 1234.59 ORGY= 1253.48 DETECTOR_DISTANCE= 274.890 DIRECTION_OF_DETECTOR_X-AXIS= 1.00000 0.00000 0.00000 DIRECTION_OF_DETECTOR_Y-AXIS= 0.00000 1.00000 0.00000 SEGMENT= 1 2463 1 2527 ! x1,x2,y1,y2 (pixel units) SEGMENT_ORGX= 0.00 SEGMENT_ORGY= 0.00 SEGMENT_DISTANCE= 0.00 DIRECTION_OF_SEGMENT_X-AXIS= 1.000000 0.000000 0.000000 DIRECTION_OF_SEGMENT_Y-AXIS= 0.000000 1.000000 0.000000 RESOLUTION RANGE RECORDED BY DETECTOR (ANGSTROM) 34.557 1.373 NUMBER OF TRUSTED DETECTOR PIXELS 5657318 MEAN CONTENTS OF TRUSTED PIXELS IN BACKGROUND TABLE 1232.005 MEAN VALUE OF NON-XRAY BACKGROUND (OFFSET)= 0.00 NUMBER OF X-RAY COUNTS EQUIVALENT TO PIXEL CONTENTS IN A DATA IMAGE (PIXEL VALUE - OFFSET)/GAIN , WITH GAIN= 0.98 ****************************************************************************** PROCESSING OF IMAGES 1 ... 52 ****************************************************************************** USING 4 PROCESSORS *** DEFINITION OF SYMBOLS *** IER = ERROR CODE AFTER ACCESSING DATA IMAGE 0: NO ERROR -1: CANNOT OPEN OR READ IMAGE FILE -3: WRONG DATA FORMAT SCALE = SCALING FACTOR FOR THIS DATA IMAGE NBKG = NUMBER OF BACKGROUND PIXELS ON DATA IMAGE NOVL = NUMBER OF OVERLOADED REFLECTIONS ON DATA IMAGE NEWALD = NUMBER OF REFLECTIONS CLOSE TO THE EWALD SPHERE NSTRONG = NUMBER OF STRONG REFLECTIONS ON DATA IMAGE NREJ = NUMBER OF UNEXPECTED REFLECTIONS SIGMAB = BEAM_DIVERGENCE_E.S.D.=SIGMAB SIGMAR = REFLECTING_RANGE_E.S.D.=SIGMAR (MOSAICITY) IMAGE IER SCALE NBKG NOVL NEWALD NSTRONG NREJ SIGMAB SIGMAR 1 0 1.145 5580655 0 5645 833 19 0.04810 0.27828 2 0 1.151 5579772 0 5665 830 14 0.04878 0.29063 3 0 1.146 5579175 0 5683 839 13 0.04859 0.29906 4 0 1.145 5579397 0 5686 824 11 0.04873 0.30972 5 0 1.154 5578516 0 5688 842 9 0.04837 0.31183 6 0 1.147 5579256 0 5641 840 8 0.04820 0.31415 7 0 1.151 5577732 0 5653 864 11 0.04865 0.30810 8 0 1.149 5579470 0 5672 846 13 0.04844 0.30701 9 0 1.143 5579984 0 5676 841 13 0.04844 0.29475 10 0 1.148 5582768 0 5637 822 10 0.04822 0.31342 11 0 1.154 5583322 0 5636 809 11 0.04766 0.31650 12 0 1.160 5581053 0 5632 815 9 0.04877 0.33730 13 0 1.150 5578155 0 5622 831 6 0.04993 0.36579 14 0 1.159 5585003 0 5611 773 9 0.04846 0.32576 15 0 1.157 5583344 0 5646 802 8 0.04812 0.32612 16 0 1.154 5584564 0 5642 793 11 0.04795 0.31843 17 0 1.163 5582134 0 5594 821 8 0.04859 0.34253 18 0 1.165 5586055 0 5620 774 19 0.04769 0.31201 19 0 1.159 5587120 0 5577 757 23 0.04745 0.29339 20 0 1.161 5584541 0 5575 781 18 0.04772 0.31170 21 0 1.165 5586940 0 5597 767 17 0.04699 0.30613 22 0 1.155 5585289 0 5545 778 13 0.04745 0.32882 23 0 1.164 5585838 0 5553 777 13 0.04835 0.32725 24 0 1.166 5588675 0 5568 759 18 0.04756 0.32449 25 0 1.160 5590199 0 5585 748 13 0.04703 0.32311 26 0 1.166 5588959 0 5590 756 11 0.04813 0.33300 27 0 1.166 5587851 0 5564 767 8 0.04804 0.35777 28 0 1.161 5588553 0 5585 751 11 0.04832 0.34042 29 0 1.165 5589967 0 5560 730 9 0.04761 0.34026 30 0 1.174 5585858 0 5600 779 13 0.04820 0.33061 31 0 1.174 5585057 0 5624 779 6 0.04813 0.32745 32 0 1.160 5583935 0 5648 785 11 0.04789 0.32291 33 0 1.171 5584050 0 5678 777 17 0.04792 0.29327 34 0 1.167 5583775 0 5687 787 15 0.04793 0.28502 35 0 1.168 5579509 0 5669 839 16 0.04789 0.28591 36 0 1.175 5577982 0 5662 868 11 0.04752 0.30028 37 0 1.173 5580161 0 5681 834 12 0.04803 0.28360 38 0 1.162 5581887 0 5677 812 10 0.04721 0.27979 39 0 1.173 5578905 0 5691 855 2 0.04794 0.32036 40 0 1.173 5581805 0 5701 814 8 0.04752 0.29383 41 0 1.167 5583510 0 5708 782 9 0.04836 0.29943 42 0 1.175 5581343 0 5670 799 6 0.04822 0.31764 43 0 1.178 5583467 0 5635 772 10 0.04752 0.29455 44 0 1.172 5577424 0 5617 857 6 0.04823 0.33385 45 0 1.182 5576997 0 5629 873 5 0.04836 0.34070 46 0 1.184 5581419 0 5597 814 7 0.04820 0.31419 47 0 1.180 5580062 0 5590 843 6 0.04836 0.32468 48 0 1.195 5580130 0 5561 844 9 0.04775 0.32414 49 0 1.186 5585038 0 5569 790 10 0.04763 0.30785 50 0 1.188 5585708 0 5561 794 6 0.04705 0.31811 51 0 1.184 5585927 0 5568 782 9 0.04729 0.31796 52 0 1.188 5590493 0 5555 722 9 0.04751 0.29931 5095 OUT OF 5335 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 1.17 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.24 SPACE GROUP NUMBER 75 UNIT CELL PARAMETERS 73.969 73.969 109.847 90.000 90.000 90.000 REC. CELL PARAMETERS 0.013519 0.013519 0.009104 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS -8.783 16.064 -71.667 COORDINATES OF UNIT CELL B-AXIS -13.103 70.677 17.448 COORDINATES OF UNIT CELL C-AXIS 107.320 21.930 -8.237 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION -0.001 -0.038 -0.088 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.159 LAB COORDINATES OF ROTATION AXIS 0.999987 -0.002728 0.004401 DIRECT BEAM COORDINATES (REC. ANGSTROEM) -0.003043 -0.000551 0.896189 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1229.17 1252.50 DETECTOR ORIGIN (PIXELS) AT 1234.59 1253.48 CRYSTAL TO DETECTOR DISTANCE (mm) 274.89 LAB COORDINATES OF DETECTOR X-AXIS 1.000000 0.000000 0.000000 LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 STANDARD DEVIATIONS OF BEAM DIVERGENCE AND REFLECTING RANGE OBTAINED FROM 5095 REFLECTION PROFILES AT 9 POSITIONS ON THE DETECTOR SURFACE. POSITION NUMBER 1 2 3 4 5 6 7 8 9 X-COORDINATE (pixel) 1231.0 2148.9 1880.1 1231.0 582.0 313.1 581.9 1231.0 1880.0 Y-COORDINATE (pixel) 1263.0 1263.0 1928.9 2204.8 1928.9 1263.0 597.1 321.2 597.0 NUMBER 1129 327 525 716 493 289 407 605 523 SIGMAB (degree) 0.059 0.056 0.058 0.060 0.060 0.063 0.062 0.059 0.057 SIGMAR (degree) 0.156 0.155 0.134 0.130 0.146 0.159 0.151 0.151 0.157 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 5095 STRONG REFLECTIONS ***** 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 -1 0 0 0 0 0 0 -1 -1 -1 -1 -1 -1 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 -1 -1 0 0 0 -1 -1 -1 -1 -1 -1 0 -1 -1 -2 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 1 1 -1 -2 -2 0 0 0 0 0 0 0 0 1 0 0 0 -1 0 -1 0 0 0 0 0 1 2 1 0 0 -1 0 -1 -1 -1 -1 0 1 3 6 3 0 -1 -2 0 0 0 0 0 0 0 1 1 1 0 0 -1 -1 0 0 0 0 0 1 3 4 2 1 0 -1 -2 -1 -1 -1 0 1 4 11 13 6 1 -1 -2 -2 0 0 0 0 0 1 2 3 2 1 0 -1 -1 -1 0 0 0 0 2 5 6 4 1 0 -1 -1 -1 -1 0 0 2 9 20 18 8 1 -1 -2 -2 0 0 0 0 0 1 3 4 2 1 0 -1 -1 0 0 0 0 1 3 7 7 4 1 0 -1 -1 0 -1 0 0 3 9 17 16 7 2 -1 -2 -2 0 0 0 0 0 1 4 4 3 1 0 -1 0 0 0 0 0 1 2 5 6 4 2 0 -1 -1 0 -1 0 0 2 6 10 11 6 2 0 -2 -2 0 0 0 0 0 1 2 3 2 1 0 -1 -1 0 0 0 0 0 1 3 4 3 1 0 -1 -1 -1 -1 0 0 1 3 5 6 4 1 -1 -2 -2 0 0 0 0 0 1 1 2 1 0 0 -1 0 -1 0 0 0 0 1 2 2 1 0 -1 -1 0 -1 -1 -1 0 0 1 2 3 2 0 -1 -2 0 0 -1 0 0 0 0 0 1 0 0 -1 -1 0 0 0 0 0 0 0 0 1 0 0 -1 -1 0 0 -1 -1 0 0 0 0 1 0 -1 -2 -2 0 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 0 0 -1 -1 0 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 -2 0 0 0 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 -1 -1 -1 -1 -1 -1 -1 0 0 0 0 0 0 -2 -2 -2 -2 -2 -2 -2 0 0 0 0 0 0 -2 -2 -2 -2 -2 -3 -3 0 0 0 0 0 0 -2 -2 -2 -2 -2 -3 -2 0 0 0 0 -2 -2 -2 -2 -2 -1 -1 -1 -2 -2 0 0 0 -2 -2 -2 -2 -2 -1 -1 -2 -3 -3 0 0 0 -2 -2 -2 -2 -1 -1 -1 -2 -3 -3 0 0 0 -2 -2 -2 -1 0 2 3 1 -1 -2 -2 0 0 -2 -2 -2 -1 1 3 4 1 -1 -3 -3 0 0 -2 -2 -1 -1 1 3 3 1 -2 -3 -3 0 -2 -2 -1 -1 0 2 8 11 6 0 -2 -3 0 -2 -2 -2 -1 1 7 12 14 6 0 -2 -4 0 -2 -2 -2 -1 3 9 14 14 6 0 -3 -3 0 -2 -1 -1 -1 3 15 26 26 11 1 -2 -3 -3 -2 -2 -1 0 9 28 41 37 15 2 -2 -3 -3 -2 -2 -1 1 11 28 40 36 15 3 -2 -3 -3 -1 -1 -1 0 10 41 61 43 16 2 -2 -3 -4 -2 -2 -1 3 23 71 94 67 24 4 -1 -3 -4 -2 -2 -1 3 20 50 78 66 25 5 -1 -3 -4 -1 -1 -1 1 13 45 61 43 17 3 -1 -3 -3 -2 -2 -1 4 27 74100 70 26 5 -1 -3 -4 -2 -2 -1 3 18 49 87 74 26 5 -1 -3 -3 -1 -1 -1 1 10 25 33 27 12 3 -1 -2 -3 -2 -1 -1 3 18 41 56 46 20 4 -1 -3 -4 -2 -2 -1 2 11 29 53 49 19 4 -1 -3 -4 -1 -1 -1 0 5 12 16 13 7 1 -1 -3 -3 -1 -2 -1 1 8 20 27 22 10 2 -2 -3 -3 -2 -2 -1 0 4 12 24 24 10 2 -2 -3 -3 -2 -1 -1 -1 1 4 5 4 2 0 -2 -3 0 -2 -2 -1 0 2 6 8 7 3 0 -2 -3 0 -2 -2 -1 -1 0 3 9 10 4 0 -2 -3 0 0 -1 -1 -1 -1 0 0 1 0 -2 -2 -3 0 0 -2 -2 -1 -1 0 1 1 0 -2 -3 -3 0 0 -2 -2 -1 -1 0 2 2 0 -2 -3 -3 0 0 -1 -1 -1 -1 -1 -1 -1 -1 -2 -3 0 0 0 -2 -2 -2 -2 -1 -1 -1 -2 -3 -3 0 0 0 -2 -2 -2 -2 -1 -1 -1 -2 -3 -3 0 0 0 0 0 -1 -1 -2 -1 -2 -2 -2 0 0 0 0 0 0 -2 -2 -2 -2 -2 -2 -2 0 0 0 0 0 0 -2 -2 -2 -2 -2 -2 -2 0 0 0 0 0 0 -2 -2 -1 -1 -1 -2 -2 0 0 0 0 0 0 -1 -1 -1 -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -2 -2 -2 -1 -1 0 0 -1 -2 -2 0 0 0 -1 -1 -1 0 0 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -2 -1 -1 0 1 3 2 0 -2 -2 -2 0 0 -1 -1 -1 0 1 2 1 0 -1 -1 -1 0 0 0 0 0 0 0 1 0 0 0 -1 -1 0 -2 -1 -1 -1 2 7 10 8 3 -1 -2 -3 0 -1 -1 -1 0 1 3 4 2 0 -1 -1 -2 0 0 0 0 0 0 1 1 1 0 0 -1 -1 0 -2 -1 -1 0 6 16 21 15 5 0 -2 -3 -3 -1 -1 0 0 2 5 6 3 1 0 -1 -2 -2 0 0 0 0 1 2 2 2 1 0 0 -1 -1 -2 -1 -1 1 8 22 29 23 8 1 -1 -2 -3 -1 -1 -1 0 2 6 6 4 2 0 -1 -2 -2 -1 0 0 0 1 2 3 2 1 0 -1 -1 -1 -2 -2 -1 1 6 20 35 29 10 2 -1 -2 -3 -1 -1 0 0 2 6 7 5 3 1 0 -1 -2 -1 0 0 0 1 2 3 3 2 1 0 -1 -1 -1 -1 -1 0 4 16 31 25 9 2 -1 -2 -3 -1 -1 -1 0 1 6 9 7 4 1 0 -1 -2 -1 -1 0 0 1 3 4 3 2 1 0 -1 -1 -2 -1 -1 -1 2 9 19 15 6 1 -1 -2 -2 -1 -1 -1 0 1 4 8 6 3 1 0 -1 -1 -1 -1 0 0 1 2 3 3 2 1 0 -1 -1 -2 -1 -1 -1 0 3 8 8 3 0 -1 -2 0 -1 -1 -1 0 0 2 4 4 2 1 -1 -1 0 -1 -1 -1 0 0 1 2 2 1 1 0 -1 0 0 -1 -1 -1 -1 0 3 2 0 -1 -2 -2 0 0 -1 -1 -1 0 1 2 1 1 0 -1 -1 0 0 -1 -1 0 0 0 1 1 1 0 0 -1 0 0 -2 -1 -1 -1 -1 0 0 -2 -2 -2 0 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 -1 -1 0 0 0 0 0 -2 -2 -2 -1 -1 -2 -2 0 0 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 0 0 0 0 0 -1 0 0 0 0 -1 -1 0 0 0 21754 REFLECTION INTENSITIES INTEGRATED ****************************************************************************** PROCESSING OF IMAGES 53 ... 104 ****************************************************************************** USING 4 PROCESSORS *** DEFINITION OF SYMBOLS *** IER = ERROR CODE AFTER ACCESSING DATA IMAGE 0: NO ERROR -1: CANNOT OPEN OR READ IMAGE FILE -3: WRONG DATA FORMAT SCALE = SCALING FACTOR FOR THIS DATA IMAGE NBKG = NUMBER OF BACKGROUND PIXELS ON DATA IMAGE NOVL = NUMBER OF OVERLOADED REFLECTIONS ON DATA IMAGE NEWALD = NUMBER OF REFLECTIONS CLOSE TO THE EWALD SPHERE NSTRONG = NUMBER OF STRONG REFLECTIONS ON DATA IMAGE NREJ = NUMBER OF UNEXPECTED REFLECTIONS SIGMAB = BEAM_DIVERGENCE_E.S.D.=SIGMAB SIGMAR = REFLECTING_RANGE_E.S.D.=SIGMAR (MOSAICITY) IMAGE IER SCALE NBKG NOVL NEWALD NSTRONG NREJ SIGMAB SIGMAR 53 0 1.181 5588342 0 5541 780 7 0.04718 0.32138 54 0 1.198 5588344 0 5533 776 10 0.04710 0.30458 55 0 1.192 5587691 0 5505 781 11 0.04689 0.28829 56 0 1.192 5588480 0 5514 789 8 0.04665 0.29040 57 0 1.194 5588091 0 5541 794 6 0.04723 0.31373 58 0 1.188 5585248 0 5554 819 4 0.04816 0.32766 59 0 1.190 5589316 0 5559 764 10 0.04710 0.30348 60 0 1.200 5589144 0 5578 761 10 0.04745 0.29273 61 0 1.190 5579835 0 5612 879 8 0.04736 0.32602 62 0 1.204 5577935 0 5603 902 10 0.04682 0.32012 63 0 1.207 5581098 0 5585 854 3 0.04681 0.30813 64 0 1.196 5581277 0 5635 864 17 0.04634 0.28512 65 0 1.210 5580609 0 5631 869 18 0.04657 0.28177 66 0 1.205 5581108 0 5642 881 21 0.04679 0.27912 67 0 1.195 5583313 0 5668 845 11 0.04706 0.29237 68 0 1.200 5583796 0 5689 836 13 0.04628 0.29022 69 0 1.201 5582754 0 5690 850 14 0.04648 0.29828 70 0 1.195 5583482 0 5672 863 15 0.04638 0.30262 71 0 1.205 5583452 0 5691 855 13 0.04711 0.31388 72 0 1.206 5584177 0 5664 850 17 0.04592 0.29683 73 0 1.197 5581516 0 5679 888 9 0.04709 0.34505 74 0 1.201 5586335 0 5648 825 12 0.04620 0.31820 75 0 1.206 5587899 0 5625 806 15 0.04569 0.32769 76 0 1.200 5582028 0 5607 872 9 0.04659 0.35158 77 0 1.204 5585570 0 5579 832 9 0.04663 0.33743 78 0 1.209 5584984 0 5568 852 11 0.04627 0.34520 79 0 1.208 5590333 0 5559 771 6 0.04638 0.35058 80 0 1.213 5589423 0 5556 781 7 0.04706 0.35329 81 0 1.219 5592256 0 5538 734 6 0.04654 0.35089 82 0 1.206 5592881 0 5539 724 14 0.04672 0.32272 83 0 1.207 5587881 0 5555 799 8 0.04794 0.36927 84 0 1.212 5592073 0 5561 745 20 0.04661 0.31730 85 0 1.210 5591144 0 5574 755 21 0.04626 0.30355 86 0 1.207 5590101 0 5613 778 16 0.04611 0.30728 87 0 1.214 5588942 0 5600 796 17 0.04659 0.30751 88 0 1.212 5586840 0 5628 820 16 0.04677 0.30502 89 0 1.206 5584652 0 5641 839 9 0.04653 0.31502 90 0 1.214 5586507 0 5642 809 13 0.04611 0.27839 91 0 1.208 5581073 0 5651 890 8 0.04699 0.31708 92 0 1.205 5582396 0 5668 887 7 0.04656 0.30014 93 0 1.223 5583996 0 5670 853 11 0.04678 0.28518 94 0 1.217 5584260 0 5667 846 6 0.04677 0.31207 95 0 1.208 5582856 0 5649 861 3 0.04736 0.32866 96 0 1.223 5589162 0 5680 787 4 0.04639 0.31255 97 0 1.221 5586273 0 5641 819 5 0.04700 0.32401 98 0 1.219 5588079 0 5661 803 10 0.04695 0.30911 99 0 1.216 5589592 0 5617 778 14 0.04696 0.29247 100 0 1.221 5590427 0 5608 777 11 0.04712 0.30695 101 0 1.212 5589597 0 5621 788 7 0.04605 0.30461 102 0 1.224 5588719 0 5577 792 8 0.04637 0.30343 103 0 1.221 5588057 0 5597 820 3 0.04630 0.33311 104 0 1.218 5588584 0 5606 798 6 0.04628 0.32282 5359 OUT OF 5476 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 1.17 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.24 SPACE GROUP NUMBER 75 UNIT CELL PARAMETERS 73.992 73.992 109.844 90.000 90.000 90.000 REC. CELL PARAMETERS 0.013515 0.013515 0.009104 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS -8.781 16.058 -71.692 COORDINATES OF UNIT CELL B-AXIS -13.108 70.702 17.441 COORDINATES OF UNIT CELL C-AXIS 107.318 21.928 -8.233 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION -0.002 -0.037 -0.078 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.159 LAB COORDINATES OF ROTATION AXIS 0.999987 -0.002728 0.004401 DIRECT BEAM COORDINATES (REC. ANGSTROEM) -0.003043 -0.000551 0.896189 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1229.17 1252.50 DETECTOR ORIGIN (PIXELS) AT 1234.59 1253.48 CRYSTAL TO DETECTOR DISTANCE (mm) 274.89 LAB COORDINATES OF DETECTOR X-AXIS 1.000000 0.000000 0.000000 LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 STANDARD DEVIATIONS OF BEAM DIVERGENCE AND REFLECTING RANGE OBTAINED FROM 5359 REFLECTION PROFILES AT 9 POSITIONS ON THE DETECTOR SURFACE. POSITION NUMBER 1 2 3 4 5 6 7 8 9 X-COORDINATE (pixel) 1231.0 2148.9 1880.1 1231.0 582.0 313.1 581.9 1231.0 1880.0 Y-COORDINATE (pixel) 1263.0 1263.0 1928.9 2204.8 1928.9 1263.0 597.1 321.2 597.0 NUMBER 1123 327 551 752 510 295 456 707 545 SIGMAB (degree) 0.057 0.055 0.055 0.058 0.058 0.061 0.061 0.058 0.056 SIGMAR (degree) 0.154 0.154 0.130 0.125 0.144 0.162 0.151 0.150 0.155 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 5359 STRONG REFLECTIONS ***** 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 -1 -1 -1 0 0 0 0 0 0 -1 -1 -1 -1 -2 -1 -2 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 0 -1 -1 0 0 0 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 1 0 -1 -1 -2 0 0 0 0 0 0 0 0 0 1 0 0 -1 0 0 0 -1 0 0 0 1 1 1 0 0 -1 0 -1 -1 -1 -1 0 0 2 5 3 1 -1 -2 0 0 0 0 0 0 0 1 1 1 1 0 -1 -1 -1 0 0 0 0 1 3 3 2 1 0 -1 -2 -1 -1 -1 0 0 3 8 10 6 1 -1 -2 -3 0 0 0 0 0 1 2 3 2 1 0 -1 -1 0 0 0 0 1 2 5 5 3 1 0 -1 -1 -1 -1 0 0 1 8 17 15 7 1 -1 -2 -2 0 0 0 0 0 1 3 4 3 1 0 -1 -1 0 0 0 0 1 3 6 6 4 1 0 -1 -1 -1 0 0 0 2 8 16 14 7 2 -1 -2 -2 0 0 0 0 0 1 3 4 3 1 0 -1 -1 0 0 0 0 1 2 4 5 4 2 0 -1 -1 0 -1 0 0 2 4 8 10 6 2 0 -1 -2 0 0 0 0 0 1 2 3 2 1 0 0 -1 -1 0 0 0 0 1 2 3 3 1 0 -1 -1 -1 -1 0 0 1 2 4 5 4 1 -1 -2 -2 0 0 0 0 0 0 1 1 1 1 0 -1 0 0 0 0 0 0 0 1 2 2 1 0 -1 0 -1 -1 -1 0 0 0 2 2 1 0 -1 -2 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 0 -1 -1 -2 0 0 -1 -1 0 0 0 0 0 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 0 0 0 0 0 0 0 0 0 0 -1 -2 0 0 0 0 0 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 -1 -1 -1 -1 -1 -2 -1 0 0 0 0 0 0 -2 -2 -2 -2 -2 -3 -3 0 0 0 0 0 0 -2 -3 -2 -2 -2 -3 -3 0 0 0 0 0 0 -3 -2 -2 -2 -2 -3 -2 0 0 0 0 -2 -2 -2 -2 -2 -1 -1 -2 -2 -3 0 0 0 -2 -2 -2 -2 -2 -1 -1 -2 -3 -3 0 0 0 -2 -2 -2 -2 -2 -1 -1 -2 -3 -3 0 0 0 -2 -2 -2 -1 -1 1 3 1 -1 -2 -3 0 0 -2 -2 -2 -1 0 2 3 0 -2 -3 -3 0 0 -2 -2 -2 -1 0 2 2 0 -2 -3 -3 0 -2 -2 -1 -1 -1 2 7 10 6 1 -2 -3 0 -2 -2 -2 -1 1 5 11 12 6 0 -2 -4 0 -2 -2 -2 -1 2 8 12 11 4 -1 -3 -4 0 -2 -1 -1 -1 2 11 21 23 11 1 -2 -3 -4 -2 -2 -1 0 7 24 36 34 14 2 -2 -4 -4 -2 -2 -1 1 10 27 39 34 13 2 -2 -3 -3 -1 -1 -1 0 7 35 52 38 16 2 -2 -3 -4 -2 -1 -1 2 22 70 91 64 23 3 -2 -3 -4 -2 -2 -1 3 22 55 83 68 24 4 -1 -3 -4 -1 -1 -1 1 10 38 55 40 16 3 -1 -3 -4 -2 -1 -1 4 27 76100 70 25 5 -1 -3 -4 -2 -2 -1 4 21 55 93 76 25 4 -1 -3 -4 -1 -1 -1 1 7 20 29 24 12 3 -1 -3 -3 -2 -1 -1 3 17 40 55 45 19 4 -1 -3 -4 -2 -2 -1 2 11 29 54 49 18 3 -1 -3 -4 -1 -1 -1 0 3 8 13 11 6 1 -1 -3 -3 -2 -2 -1 1 7 17 24 20 10 2 -2 -3 -3 -2 -2 -1 0 4 11 23 23 10 1 -2 -3 -3 -1 -1 -1 -1 0 2 3 3 2 0 -2 -3 0 -2 -2 -2 -1 1 4 6 6 3 -1 -3 -4 0 -2 -2 -2 -1 0 2 7 8 4 -1 -2 -3 0 0 -1 -1 -1 -1 -1 0 0 0 -2 -3 -3 0 0 -2 -2 -2 -1 -1 0 0 -1 -2 -3 -3 0 0 -2 -2 -2 -1 -1 1 1 0 -2 -3 -3 0 0 -1 -1 -1 -1 -1 -1 -1 -2 -2 -3 0 0 0 -2 -2 -2 -2 -2 -2 -2 -2 -3 -3 0 0 0 -2 -2 -2 -2 -2 -1 -1 -2 -3 -3 0 0 0 0 0 -1 -2 -2 -2 -2 -2 -2 0 0 0 0 0 0 -2 -2 -2 -2 -2 -2 -3 0 0 0 0 0 0 -2 -2 -1 -2 -1 -2 -2 0 0 0 0 0 0 -2 -1 -2 -2 -2 -2 -2 0 0 0 0 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 0 0 -1 0 0 0 -1 0 0 0 0 -2 -2 -2 -1 -1 -1 -1 -2 -2 -2 0 0 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 0 -2 -1 -1 0 1 2 1 0 -2 -3 -3 0 0 -1 -1 0 0 1 1 1 0 -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 -1 -1 0 -2 -2 -1 0 2 6 9 7 2 -1 -3 -3 0 -1 -1 -1 0 1 2 3 2 0 -1 -1 -2 0 0 0 0 0 0 1 1 1 0 0 0 -1 0 -2 -2 -1 0 6 16 21 16 5 0 -2 -2 -3 -1 -1 0 0 2 5 6 3 1 0 -1 -2 -2 -1 0 0 0 1 1 2 1 0 0 -1 -1 -1 -2 -1 -1 1 10 24 33 26 10 2 -1 -2 -3 -1 -1 0 1 3 7 7 4 2 1 -1 -1 -2 -1 0 0 0 1 2 2 2 1 0 0 -1 -1 -2 -1 -1 1 8 22 38 31 10 2 -1 -2 -3 -1 -1 0 0 2 6 8 6 3 1 0 -1 -2 0 0 0 0 1 2 3 2 1 1 0 -1 -1 -1 -1 -1 0 4 16 31 25 9 2 -1 -2 -3 -1 -1 -1 0 2 5 8 6 3 1 0 -1 -1 -1 0 0 0 1 2 3 3 2 1 0 -1 -1 -2 -1 -1 0 1 8 17 14 5 1 -1 -2 -2 -1 -1 -1 0 1 4 6 5 3 1 0 -1 -1 0 0 0 0 0 1 2 3 2 1 0 -1 -1 -2 -1 -1 -1 0 2 7 6 2 0 -1 -2 0 -1 -1 -1 0 0 2 3 3 2 1 0 -1 0 0 0 0 0 0 1 1 2 1 1 0 -1 0 0 -2 -1 -1 -1 0 1 1 -1 -2 -2 -2 0 0 -1 -1 -1 0 0 1 1 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 1 0 0 0 -1 0 0 -2 -2 -2 -2 -1 -1 -1 -2 -2 -2 0 0 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 0 0 0 -2 -2 -2 -1 -2 -2 -3 0 0 0 0 0 0 -1 -1 -1 0 -1 -1 -2 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 0 21706 REFLECTION INTENSITIES INTEGRATED ****************************************************************************** PROCESSING OF IMAGES 105 ... 155 ****************************************************************************** USING 4 PROCESSORS *** DEFINITION OF SYMBOLS *** IER = ERROR CODE AFTER ACCESSING DATA IMAGE 0: NO ERROR -1: CANNOT OPEN OR READ IMAGE FILE -3: WRONG DATA FORMAT SCALE = SCALING FACTOR FOR THIS DATA IMAGE NBKG = NUMBER OF BACKGROUND PIXELS ON DATA IMAGE NOVL = NUMBER OF OVERLOADED REFLECTIONS ON DATA IMAGE NEWALD = NUMBER OF REFLECTIONS CLOSE TO THE EWALD SPHERE NSTRONG = NUMBER OF STRONG REFLECTIONS ON DATA IMAGE NREJ = NUMBER OF UNEXPECTED REFLECTIONS SIGMAB = BEAM_DIVERGENCE_E.S.D.=SIGMAB SIGMAR = REFLECTING_RANGE_E.S.D.=SIGMAR (MOSAICITY) IMAGE IER SCALE NBKG NOVL NEWALD NSTRONG NREJ SIGMAB SIGMAR 105 0 1.224 5589630 0 5657 772 6 0.04605 0.32593 106 0 1.228 5588795 0 5613 781 10 0.04634 0.29824 107 0 1.216 5587596 0 5605 797 10 0.04703 0.31195 108 0 1.221 5586366 0 5589 810 7 0.04657 0.30319 109 0 1.232 5583720 0 5603 846 9 0.04722 0.29812 110 0 1.221 5583561 0 5618 839 13 0.04665 0.28333 111 0 1.223 5583133 0 5640 852 9 0.04634 0.29145 112 0 1.237 5584577 0 5597 853 9 0.04602 0.29071 113 0 1.223 5585423 0 5616 844 7 0.04557 0.30304 114 0 1.231 5585621 0 5641 838 7 0.04573 0.30718 115 0 1.240 5586536 0 5658 833 10 0.04614 0.31102 116 0 1.238 5580004 0 5641 893 2 0.04703 0.35608 117 0 1.229 5584273 0 5660 841 12 0.04647 0.29961 118 0 1.235 5587351 0 5650 798 13 0.04692 0.29579 119 0 1.231 5585095 0 5621 828 12 0.04686 0.30515 120 0 1.222 5582114 0 5640 870 10 0.04729 0.32612 121 0 1.235 5582483 0 5665 866 5 0.04690 0.32844 122 0 1.227 5581139 0 5684 881 5 0.04765 0.34121 123 0 1.231 5579786 0 5656 901 5 0.04716 0.35294 124 0 1.231 5579941 0 5645 894 4 0.04679 0.35346 125 0 1.236 5582840 0 5619 858 2 0.04638 0.33722 126 0 1.232 5583766 0 5614 850 11 0.04636 0.31006 127 0 1.241 5581791 0 5589 865 11 0.04698 0.31640 128 0 1.236 5581066 0 5618 869 8 0.04667 0.32507 129 0 1.240 5586479 0 5642 807 15 0.04580 0.28623 130 0 1.248 5587395 0 5607 794 14 0.04566 0.28956 131 0 1.231 5583867 0 5634 849 9 0.04635 0.31531 132 0 1.242 5582320 0 5641 875 11 0.04660 0.32107 133 0 1.241 5586326 0 5628 821 17 0.04697 0.28934 134 0 1.233 5584533 0 5620 844 16 0.04666 0.29455 135 0 1.239 5583319 0 5598 863 11 0.04631 0.30951 136 0 1.241 5584717 0 5666 838 8 0.04684 0.30755 137 0 1.233 5586101 0 5652 817 8 0.04681 0.29506 138 0 1.240 5583000 0 5668 851 4 0.04761 0.32299 139 0 1.247 5589279 0 5630 769 9 0.04596 0.29110 140 0 1.241 5586424 0 5639 802 8 0.04643 0.30601 141 0 1.237 5587800 0 5564 794 5 0.04716 0.31712 142 0 1.237 5585154 0 5607 838 10 0.04647 0.31593 143 0 1.246 5585606 0 5612 824 14 0.04685 0.31029 144 0 1.239 5585913 0 5649 815 11 0.04669 0.30864 145 0 1.241 5584824 0 5596 833 11 0.04599 0.31067 146 0 1.252 5586954 0 5551 817 11 0.04631 0.29403 147 0 1.248 5585575 0 5583 822 11 0.04606 0.29351 148 0 1.245 5585019 0 5597 820 11 0.04639 0.29791 149 0 1.247 5581551 0 5630 877 9 0.04685 0.31383 150 0 1.248 5584338 0 5630 840 14 0.04593 0.28771 151 0 1.239 5582650 0 5665 864 8 0.04639 0.30358 152 0 1.253 5582691 0 5658 875 7 0.04686 0.30385 153 0 1.245 5579353 0 5623 932 5 0.04664 0.33439 154 0 1.242 5585431 0 5630 837 11 0.04620 0.29883 155 0 1.246 5585973 0 5627 826 7 0.04624 0.30875 5432 OUT OF 5558 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 1.08 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.25 SPACE GROUP NUMBER 75 UNIT CELL PARAMETERS 74.012 74.012 109.845 90.000 90.000 90.000 REC. CELL PARAMETERS 0.013511 0.013511 0.009104 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS -8.788 16.050 -71.714 COORDINATES OF UNIT CELL B-AXIS -13.114 70.723 17.435 COORDINATES OF UNIT CELL C-AXIS 107.317 21.932 -8.242 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION -0.001 -0.041 -0.069 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.159 LAB COORDINATES OF ROTATION AXIS 0.999987 -0.002728 0.004401 DIRECT BEAM COORDINATES (REC. ANGSTROEM) -0.003043 -0.000551 0.896189 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1229.17 1252.50 DETECTOR ORIGIN (PIXELS) AT 1234.59 1253.48 CRYSTAL TO DETECTOR DISTANCE (mm) 274.89 LAB COORDINATES OF DETECTOR X-AXIS 1.000000 0.000000 0.000000 LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 STANDARD DEVIATIONS OF BEAM DIVERGENCE AND REFLECTING RANGE OBTAINED FROM 5432 REFLECTION PROFILES AT 9 POSITIONS ON THE DETECTOR SURFACE. POSITION NUMBER 1 2 3 4 5 6 7 8 9 X-COORDINATE (pixel) 1231.0 2148.9 1880.1 1231.0 582.0 313.1 581.9 1231.0 1880.0 Y-COORDINATE (pixel) 1263.0 1263.0 1928.9 2204.8 1928.9 1263.0 597.1 321.2 597.0 NUMBER 1119 321 560 765 520 298 472 737 533 SIGMAB (degree) 0.055 0.053 0.053 0.056 0.057 0.059 0.059 0.057 0.055 SIGMAR (degree) 0.153 0.155 0.130 0.125 0.146 0.164 0.151 0.148 0.154 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 5432 STRONG REFLECTIONS ***** 0 0 0 0 0 0 0 0 -1 -1 0 0 0 0 0 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 -1 -1 -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 -1 0 0 0 0 0 0 -1 0 0 0 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 1 1 1 0 -1 0 0 -1 0 0 0 0 2 4 3 0 -1 -2 0 0 0 0 0 0 0 1 1 1 1 0 -1 0 0 0 0 0 0 1 2 3 2 1 0 -1 -1 -1 -1 -1 0 0 2 7 9 5 1 -1 -2 -2 0 0 0 0 0 1 2 2 2 1 0 -1 -1 0 0 0 0 0 2 5 5 3 1 0 -1 -2 -1 0 0 0 1 8 14 13 6 2 -1 -2 -2 0 0 0 0 0 1 3 3 2 1 0 0 0 0 0 0 0 0 2 5 6 3 1 0 -1 -1 -1 0 0 0 2 8 15 14 7 2 0 -1 -2 0 0 0 0 0 0 2 3 3 1 0 0 -1 0 0 0 0 0 1 3 4 3 2 0 -1 -1 -1 0 0 0 1 3 7 9 5 2 0 -1 -2 0 0 0 0 0 0 1 2 2 1 0 0 -1 0 0 0 0 0 1 2 3 2 1 0 -1 -1 0 0 0 0 0 1 3 4 3 1 0 -1 -2 0 0 0 0 0 0 0 1 1 0 0 0 0 -1 0 0 0 0 0 1 1 1 0 0 -1 0 -1 0 0 -1 0 0 1 2 1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 -1 -1 -2 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 0 0 -1 -1 -1 -1 -1 -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 0 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 -1 -1 -1 -1 -1 -1 -1 0 0 0 0 0 0 -2 -2 -2 -2 -2 -3 -2 0 0 0 0 0 0 -2 -2 -2 -2 -2 -3 -2 0 0 0 0 0 0 -2 -2 -2 -2 -2 -3 -2 0 0 0 0 -1 -2 -2 -2 -1 -1 -1 -2 -2 -2 0 0 0 -2 -2 -2 -2 -2 -1 -1 -2 -3 -3 0 0 0 -2 -2 -2 -2 -1 -1 -1 -2 -3 -3 0 0 0 -1 -2 -1 -1 -1 1 2 1 -1 -2 -3 0 0 -2 -2 -2 -1 0 1 2 0 -2 -3 -3 0 0 -2 -2 -2 -1 0 1 1 -1 -2 -3 -3 0 -1 -1 -1 -1 -1 1 6 8 5 1 -2 -3 0 -2 -2 -1 -1 0 3 9 9 4 0 -2 -3 0 -2 -2 -2 -1 1 6 10 8 2 -1 -2 -3 0 -1 -1 -1 -1 1 8 17 19 10 2 -2 -3 -3 -2 -2 -1 0 5 18 30 28 12 2 -2 -3 -3 -2 -2 -1 0 7 24 36 28 10 1 -1 -3 -3 -2 -1 -1 0 6 27 42 33 14 2 -1 -3 -4 -2 -2 -1 1 17 62 83 59 20 3 -2 -3 -4 -2 -2 -1 2 20 57 85 63 19 3 -1 -3 -3 -1 -1 -1 0 7 33 50 36 15 3 -1 -3 -3 -2 -2 -1 2 22 76100 68 23 4 -1 -3 -4 -2 -2 -1 3 22 63100 73 21 3 -1 -3 -3 -1 -1 -1 0 4 16 26 23 11 3 -1 -2 -3 -2 -1 -1 2 13 40 56 43 17 4 -1 -3 -3 -2 -1 -1 2 12 33 58 47 16 3 -1 -3 -3 -1 -1 -1 0 2 6 11 10 5 1 -1 -2 -3 -2 -1 -1 0 5 15 22 18 8 2 -1 -3 -3 -2 -1 -1 0 4 11 23 21 8 1 -2 -3 -3 -1 -1 -1 -1 0 1 2 3 1 0 -2 -3 0 -2 -1 -1 -1 0 3 5 4 2 -1 -2 -3 0 -2 -2 -1 -1 0 2 6 6 2 -1 -2 -3 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 -2 -3 0 0 -2 -2 -1 -1 -1 0 0 -1 -2 -3 -3 0 0 -2 -2 -1 -1 -1 0 1 -1 -2 -3 -3 0 0 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 0 0 0 -2 -2 -2 -2 -2 -2 -2 -2 -3 -3 0 0 0 -2 -2 -2 -2 -2 -1 -1 -2 -3 -3 0 0 0 0 0 -1 -1 -1 -1 -2 -2 -2 0 0 0 0 0 0 -2 -2 -2 -2 -2 -2 -3 0 0 0 0 0 0 -2 -2 -2 -2 -2 -2 -2 0 0 0 0 0 0 -2 -1 -2 -2 -2 -2 -2 0 0 0 0 0 0 -1 0 -1 -1 -1 -1 -1 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 -2 -1 -1 -1 -1 -1 -1 -1 -2 -2 0 0 0 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 0 0 0 -1 0 0 0 0 0 0 0 -1 -1 0 0 0 -2 -1 -1 -1 0 1 0 -1 -1 -2 -2 0 0 -1 -1 0 0 0 0 0 0 -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 -1 -1 0 -2 -2 -1 -1 1 4 7 4 1 -1 -2 -3 0 -1 -1 -1 0 1 2 3 2 0 0 -1 -2 0 0 0 0 0 0 1 1 1 0 0 0 -1 0 -2 -2 -1 0 5 15 20 14 4 0 -1 -2 -2 -1 -1 0 0 2 5 6 3 1 0 -1 -1 -2 0 0 0 0 1 2 2 1 1 0 0 -1 -1 -1 -1 -1 1 10 26 36 27 9 2 -1 -2 -3 -1 -1 0 1 3 8 8 5 2 1 0 -1 -1 0 0 0 0 1 2 3 2 1 0 0 -1 0 -1 -1 -1 2 9 26 42 31 10 2 -1 -2 -3 -1 -1 0 1 3 7 9 7 4 1 0 -1 -1 0 0 0 0 1 2 3 3 2 1 0 -1 -1 -1 -1 -1 0 5 17 32 22 7 2 -1 -2 -3 -1 -1 0 0 2 6 8 6 3 1 0 -1 -1 -1 0 0 0 1 2 3 3 2 1 0 -1 -1 -1 -1 -1 0 2 8 16 12 4 1 -1 -2 -2 -1 -1 0 0 1 3 5 4 3 1 0 -1 -1 -1 0 0 0 1 2 2 2 2 1 0 0 -1 -1 -1 -1 -1 0 2 5 4 1 -1 -2 -2 0 -1 -1 -1 -1 0 1 2 2 1 0 -1 -1 0 0 0 0 0 0 1 1 1 1 0 0 -1 0 0 -2 -1 -1 -1 0 1 0 -1 -2 -2 -2 0 0 -1 -1 -1 0 0 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 0 0 0 0 0 -1 0 0 0 -2 -1 -1 -1 -1 -1 -1 -2 -2 -2 0 0 0 -1 -1 -1 -1 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 -1 -1 -1 0 0 0 0 0 -1 -2 -1 -1 -2 -2 -1 0 0 0 0 0 0 -1 -1 -1 -1 -1 -1 -1 0 0 0 0 0 0 -1 -1 0 0 0 0 -1 0 0 0 21483 REFLECTION INTENSITIES INTEGRATED ****************************************************************************** PROCESSING OF IMAGES 156 ... 206 ****************************************************************************** USING 4 PROCESSORS *** DEFINITION OF SYMBOLS *** IER = ERROR CODE AFTER ACCESSING DATA IMAGE 0: NO ERROR -1: CANNOT OPEN OR READ IMAGE FILE -3: WRONG DATA FORMAT SCALE = SCALING FACTOR FOR THIS DATA IMAGE NBKG = NUMBER OF BACKGROUND PIXELS ON DATA IMAGE NOVL = NUMBER OF OVERLOADED REFLECTIONS ON DATA IMAGE NEWALD = NUMBER OF REFLECTIONS CLOSE TO THE EWALD SPHERE NSTRONG = NUMBER OF STRONG REFLECTIONS ON DATA IMAGE NREJ = NUMBER OF UNEXPECTED REFLECTIONS SIGMAB = BEAM_DIVERGENCE_E.S.D.=SIGMAB SIGMAR = REFLECTING_RANGE_E.S.D.=SIGMAR (MOSAICITY) IMAGE IER SCALE NBKG NOVL NEWALD NSTRONG NREJ SIGMAB SIGMAR 156 0 1.251 5579589 0 5622 917 2 0.04654 0.34936 157 0 1.245 5585142 0 5604 825 5 0.04607 0.31338 158 0 1.252 5587037 0 5622 812 7 0.04576 0.29532 159 0 1.252 5587839 0 5604 801 5 0.04605 0.29681 160 0 1.248 5586412 0 5640 822 3 0.04606 0.31106 161 0 1.251 5586851 0 5571 811 2 0.04627 0.31290 162 0 1.258 5584252 0 5531 849 3 0.04645 0.32074 163 0 1.251 5583627 0 5514 838 4 0.04667 0.31177 164 0 1.258 5586861 0 5568 789 5 0.04608 0.30785 165 0 1.260 5585174 0 5591 817 5 0.04630 0.30680 166 0 1.247 5585296 0 5616 812 6 0.04670 0.29251 167 0 1.251 5585135 0 5600 820 5 0.04611 0.29064 168 0 1.258 5580857 0 5580 878 5 0.04619 0.30720 169 0 1.242 5580086 0 5629 880 10 0.04631 0.29985 170 0 1.246 5582353 0 5602 858 5 0.04571 0.30183 171 0 1.254 5582622 0 5623 855 3 0.04534 0.30302 172 0 1.252 5582932 0 5651 859 3 0.04609 0.31158 173 0 1.251 5584028 0 5660 834 8 0.04613 0.29954 174 0 1.255 5584668 0 5650 830 7 0.04615 0.32208 175 0 1.254 5583997 0 5653 836 7 0.04649 0.32071 176 0 1.249 5583636 0 5647 847 6 0.04601 0.31546 177 0 1.256 5585778 0 5614 822 7 0.04598 0.30782 178 0 1.255 5585514 0 5574 828 7 0.04619 0.29724 179 0 1.261 5586441 0 5548 815 10 0.04590 0.28544 180 0 1.259 5583901 0 5517 845 6 0.04602 0.31443 181 0 1.256 5588296 0 5532 795 8 0.04586 0.28742 182 0 1.256 5591102 0 5571 760 12 0.04578 0.27515 183 0 1.267 5588491 0 5575 797 7 0.04661 0.29936 184 0 1.258 5585242 0 5543 846 8 0.04630 0.30402 185 0 1.258 5584839 0 5580 846 9 0.04603 0.30252 186 0 1.258 5585215 0 5576 835 7 0.04666 0.30551 187 0 1.261 5586847 0 5624 811 8 0.04606 0.29724 188 0 1.251 5582340 0 5638 866 6 0.04688 0.31605 189 0 1.253 5582170 0 5650 864 5 0.04704 0.31409 190 0 1.253 5584649 0 5646 831 6 0.04723 0.29830 191 0 1.254 5584565 0 5689 838 11 0.04631 0.28490 192 0 1.256 5584539 0 5669 846 12 0.04600 0.26800 193 0 1.258 5583507 0 5686 867 11 0.04571 0.27398 194 0 1.258 5580329 0 5664 900 11 0.04659 0.28875 195 0 1.257 5579266 0 5661 903 9 0.04703 0.30135 196 0 1.269 5579321 0 5640 912 8 0.04648 0.31557 197 0 1.249 5582933 0 5585 848 8 0.04691 0.29754 198 0 1.258 5583399 0 5611 848 7 0.04608 0.29883 199 0 1.264 5585319 0 5583 820 4 0.04695 0.29578 200 0 1.253 5580014 0 5577 891 3 0.04643 0.32567 201 0 1.258 5584599 0 5589 852 3 0.04667 0.31144 202 0 1.262 5586427 0 5599 826 5 0.04577 0.30356 203 0 1.250 5587780 0 5586 811 6 0.04612 0.30026 204 0 1.253 5584742 0 5584 853 4 0.04619 0.32133 205 0 1.261 5587365 0 5612 824 5 0.04648 0.29626 206 0 1.252 5587223 0 5620 819 3 0.04617 0.28995 5456 OUT OF 5560 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 1.00 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.25 SPACE GROUP NUMBER 75 UNIT CELL PARAMETERS 74.027 74.027 109.845 90.000 90.000 90.000 REC. CELL PARAMETERS 0.013508 0.013508 0.009104 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS -8.789 16.034 -71.734 COORDINATES OF UNIT CELL B-AXIS -13.125 70.741 17.420 COORDINATES OF UNIT CELL C-AXIS 107.315 21.941 -8.245 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION 0.003 -0.044 -0.055 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.159 LAB COORDINATES OF ROTATION AXIS 0.999987 -0.002728 0.004401 DIRECT BEAM COORDINATES (REC. ANGSTROEM) -0.003043 -0.000551 0.896189 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1229.17 1252.50 DETECTOR ORIGIN (PIXELS) AT 1234.59 1253.48 CRYSTAL TO DETECTOR DISTANCE (mm) 274.89 LAB COORDINATES OF DETECTOR X-AXIS 1.000000 0.000000 0.000000 LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 STANDARD DEVIATIONS OF BEAM DIVERGENCE AND REFLECTING RANGE OBTAINED FROM 5456 REFLECTION PROFILES AT 9 POSITIONS ON THE DETECTOR SURFACE. POSITION NUMBER 1 2 3 4 5 6 7 8 9 X-COORDINATE (pixel) 1231.0 2148.9 1880.1 1231.0 582.0 313.1 581.9 1231.0 1880.0 Y-COORDINATE (pixel) 1263.0 1263.0 1928.9 2204.8 1928.9 1263.0 597.1 321.2 597.0 NUMBER 1122 345 568 744 498 292 496 758 555 SIGMAB (degree) 0.054 0.053 0.051 0.055 0.057 0.057 0.057 0.056 0.055 SIGMAR (degree) 0.155 0.158 0.132 0.127 0.148 0.166 0.150 0.146 0.154 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 5456 STRONG REFLECTIONS ***** 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 -1 -1 -1 -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 -1 0 0 0 0 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 -1 0 0 -1 -1 -1 0 0 0 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 1 1 1 0 -1 0 0 -1 -1 0 0 0 1 3 2 1 0 -1 0 0 0 0 0 0 0 1 1 1 1 0 0 -1 0 0 0 0 0 1 2 3 2 1 0 -1 -1 -1 0 0 0 0 2 5 7 4 1 -1 -2 -2 0 0 0 0 0 0 2 2 2 1 0 0 -1 0 0 0 0 0 2 4 5 3 1 0 -1 -1 0 0 0 0 1 6 12 10 5 1 0 -1 -2 0 0 0 0 0 0 2 3 2 1 0 0 -1 0 0 0 0 0 2 5 5 3 1 0 -1 -1 -1 0 0 0 1 7 13 12 6 2 0 -1 -2 0 0 0 0 0 0 1 2 2 1 0 0 -1 0 0 0 0 0 1 3 4 3 1 0 -1 -1 0 0 0 0 1 3 7 8 5 2 0 -1 -2 0 0 0 0 0 0 1 1 1 1 0 0 -1 0 0 0 0 0 0 1 2 2 1 0 -1 -1 0 0 0 0 0 1 2 4 3 1 0 -1 -1 0 0 0 0 0 0 0 0 1 0 0 -1 0 0 0 0 0 0 0 0 1 1 0 0 -1 0 -1 -1 0 0 0 0 1 1 1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 -1 -1 -1 -1 0 0 0 0 0 0 -2 -2 -2 -2 -2 -2 -2 0 0 0 0 0 0 -2 -2 -2 -2 -2 -3 -2 0 0 0 0 0 0 -2 -2 -2 -2 -2 -2 -2 0 0 0 0 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 0 0 0 -2 -2 -2 -2 -1 -1 -2 -2 -2 -3 0 0 0 -2 -2 -2 -2 -1 -1 -1 -2 -2 -2 0 0 0 -1 -1 -1 -1 -1 0 1 0 -1 -2 -2 0 0 -2 -1 -1 -1 0 1 1 0 -2 -3 -2 0 0 -2 -2 -1 -1 0 1 0 -1 -2 -2 -3 0 -1 -1 -1 -1 0 1 4 6 3 1 -1 -2 0 -1 -1 -1 -1 0 3 7 6 3 0 -2 -3 0 -2 -2 -1 -1 0 4 7 5 1 -1 -2 -3 0 -1 -1 -1 0 1 6 14 15 8 2 -1 -3 -3 -1 -1 -1 0 3 14 25 21 9 2 -1 -3 -3 -2 -1 -1 0 5 18 29 20 7 1 -1 -2 -2 -1 -1 -1 0 4 20 34 27 12 2 -1 -3 -3 -1 -1 -1 0 12 50 72 48 16 3 -1 -3 -3 -2 -1 -1 1 16 54 80 51 14 3 -1 -2 -3 -1 -1 -1 0 5 27 44 32 13 3 -1 -2 -3 -1 -1 -1 1 16 67 94 61 20 4 -1 -2 -3 -1 -1 -1 2 20 66100 63 16 3 -1 -2 -3 -1 -1 -1 0 3 13 24 21 10 3 0 -2 -3 -1 -1 -1 1 9 35 53 40 16 3 -1 -2 -3 -1 -1 -1 1 11 35 58 42 13 3 -1 -2 -3 0 -1 -1 0 1 4 9 8 4 1 -1 -2 -2 -1 -1 -1 0 3 12 19 15 7 1 -1 -3 -3 -1 -1 -1 0 4 11 20 17 6 1 -1 -2 -2 -1 -1 -1 -1 0 1 2 2 1 0 -1 -2 0 -1 -1 -1 -1 0 2 4 3 1 -1 -2 -3 0 -2 -1 -1 -1 0 2 4 4 1 -1 -2 -3 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 -2 -2 0 0 -1 -1 -1 -1 -1 0 -1 -1 -2 -3 -3 0 0 -2 -1 -1 -1 -1 0 0 -1 -2 -3 -2 0 0 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 0 0 0 -1 -1 -1 -1 -2 -2 -2 -2 -2 -3 0 0 0 -2 -1 -1 -1 -1 -1 -1 -2 -2 -2 0 0 0 0 0 -1 -1 -1 -1 -1 -2 -2 0 0 0 0 0 0 -1 -1 -2 -2 -2 -3 -2 0 0 0 0 0 0 -1 -1 -2 -2 -1 -2 -2 0 0 0 0 0 0 -1 -2 -1 -1 -1 -2 -2 0 0 0 0 0 0 -1 -1 -1 -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 -1 -1 -1 -1 0 0 0 0 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 0 0 0 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 -1 -1 0 0 0 -1 -1 -2 -2 0 0 -1 -1 0 0 0 0 0 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 -1 -1 -1 -1 1 3 4 3 0 -1 -2 -2 0 -1 -1 0 0 0 1 2 1 0 -1 -1 -1 0 0 0 0 0 0 1 0 0 0 0 -1 -1 0 -1 -1 -1 0 3 11 17 10 3 1 -1 -2 -2 -1 -1 0 0 2 4 5 3 1 0 0 -1 -1 0 0 0 0 1 1 1 1 0 0 0 0 -1 -1 -1 -1 1 8 25 36 24 8 2 0 -2 -2 -1 -1 0 1 3 7 8 5 3 1 0 -1 -1 0 0 0 0 1 2 2 2 1 1 0 0 -1 -1 -1 -1 1 10 29 44 28 8 2 -1 -2 -2 -1 -1 -1 1 3 8 10 7 4 1 0 -1 -1 -1 0 0 0 1 2 3 2 2 1 0 0 0 -2 -1 -1 1 6 18 30 19 6 2 0 -2 -2 -1 -1 0 0 2 6 7 5 3 1 0 -1 -1 0 0 0 0 1 2 2 2 2 1 0 0 -1 -1 -1 -1 0 2 7 13 9 3 1 -1 -2 -2 -1 -1 0 0 1 3 4 3 2 1 0 -1 -1 0 0 0 0 1 1 2 2 1 1 0 0 -1 -2 -1 -1 -1 0 2 4 2 0 -1 -2 -2 0 -1 -1 0 0 0 1 1 1 0 0 -1 -1 0 -1 -1 0 0 0 0 1 0 0 0 0 0 0 0 -1 -1 -1 -1 0 0 0 -1 -2 -2 -2 0 0 -1 0 0 0 0 0 0 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 0 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 -1 -1 -1 0 0 0 0 0 -1 -1 -1 -1 -1 -2 -2 0 0 0 0 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 -1 0 0 0 -1 -1 -1 0 0 0 21463 REFLECTION INTENSITIES INTEGRATED ****************************************************************************** PROCESSING OF IMAGES 207 ... 257 ****************************************************************************** USING 4 PROCESSORS *** DEFINITION OF SYMBOLS *** IER = ERROR CODE AFTER ACCESSING DATA IMAGE 0: NO ERROR -1: CANNOT OPEN OR READ IMAGE FILE -3: WRONG DATA FORMAT SCALE = SCALING FACTOR FOR THIS DATA IMAGE NBKG = NUMBER OF BACKGROUND PIXELS ON DATA IMAGE NOVL = NUMBER OF OVERLOADED REFLECTIONS ON DATA IMAGE NEWALD = NUMBER OF REFLECTIONS CLOSE TO THE EWALD SPHERE NSTRONG = NUMBER OF STRONG REFLECTIONS ON DATA IMAGE NREJ = NUMBER OF UNEXPECTED REFLECTIONS SIGMAB = BEAM_DIVERGENCE_E.S.D.=SIGMAB SIGMAR = REFLECTING_RANGE_E.S.D.=SIGMAR (MOSAICITY) IMAGE IER SCALE NBKG NOVL NEWALD NSTRONG NREJ SIGMAB SIGMAR 207 0 1.253 5591570 0 5651 754 8 0.04669 0.26363 208 0 1.260 5586922 0 5621 835 4 0.04678 0.30958 209 0 1.255 5588278 0 5609 824 6 0.04662 0.29388 210 0 1.253 5588654 0 5622 814 3 0.04692 0.28807 211 0 1.263 5587773 0 5624 821 7 0.04608 0.27484 212 0 1.266 5585278 0 5579 843 5 0.04708 0.28437 213 0 1.261 5584860 0 5543 857 6 0.04597 0.27097 214 0 1.268 5585359 0 5556 837 7 0.04635 0.27409 215 0 1.263 5584623 0 5560 850 6 0.04579 0.28545 216 0 1.255 5587319 0 5552 821 8 0.04636 0.27312 217 0 1.267 5585716 0 5568 831 10 0.04605 0.26874 218 0 1.267 5584669 0 5569 859 6 0.04637 0.29112 219 0 1.257 5581672 0 5611 910 3 0.04567 0.31649 220 0 1.261 5585414 0 5629 845 6 0.04560 0.27927 221 0 1.250 5581085 0 5636 910 3 0.04570 0.32285 222 0 1.254 5586915 0 5606 832 9 0.04522 0.26348 223 0 1.263 5585478 0 5590 840 7 0.04577 0.26848 224 0 1.251 5582230 0 5641 884 7 0.04608 0.27949 225 0 1.255 5584350 0 5658 848 6 0.04577 0.26225 226 0 1.262 5581253 0 5679 912 4 0.04543 0.30111 227 0 1.258 5583036 0 5644 887 4 0.04520 0.28952 228 0 1.260 5585719 0 5648 835 2 0.04536 0.27858 229 0 1.273 5587868 0 5660 804 1 0.04520 0.28119 230 0 1.262 5586211 0 5694 826 2 0.04576 0.27785 231 0 1.259 5587152 0 5677 817 5 0.04522 0.27419 232 0 1.269 5587289 0 5645 816 8 0.04588 0.26984 233 0 1.260 5586078 0 5644 844 8 0.04560 0.26474 234 0 1.262 5586975 0 5643 836 9 0.04510 0.26290 235 0 1.268 5585926 0 5619 852 7 0.04531 0.27420 236 0 1.263 5589566 0 5652 798 5 0.04503 0.27017 237 0 1.263 5587038 0 5655 832 3 0.04594 0.29085 238 0 1.267 5588143 0 5658 811 1 0.04568 0.28666 239 0 1.262 5589671 0 5640 793 7 0.04596 0.27255 240 0 1.260 5587809 0 5619 830 5 0.04586 0.28538 241 0 1.265 5593260 0 5576 735 5 0.04615 0.24812 242 0 1.273 5587446 0 5522 832 2 0.04576 0.28273 243 0 1.256 5588016 0 5547 828 1 0.04536 0.28751 244 0 1.269 5592254 0 5542 769 8 0.04530 0.25103 245 0 1.269 5592325 0 5564 764 5 0.04583 0.26385 246 0 1.263 5589114 0 5560 814 3 0.04654 0.27609 247 0 1.268 5586052 0 5592 833 3 0.04696 0.29376 248 0 1.269 5590491 0 5575 760 5 0.04697 0.24866 249 0 1.262 5584601 0 5574 846 3 0.04656 0.29785 250 0 1.262 5579582 0 5555 923 1 0.04698 0.34764 251 0 1.270 5585296 0 5542 824 4 0.04589 0.26182 252 0 1.257 5586488 0 5571 806 2 0.04611 0.26466 253 0 1.266 5586726 0 5592 804 3 0.04570 0.26567 254 0 1.263 5585410 0 5617 840 2 0.04613 0.28352 255 0 1.258 5586874 0 5602 839 1 0.04531 0.29019 256 0 1.270 5588631 0 5601 808 2 0.04541 0.27891 257 0 1.272 5584291 0 5591 859 0 0.04646 0.30911 5705 OUT OF 5814 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.93 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.24 SPACE GROUP NUMBER 75 UNIT CELL PARAMETERS 74.039 74.039 109.851 90.000 90.000 90.000 REC. CELL PARAMETERS 0.013506 0.013506 0.009103 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS -8.770 16.008 -71.753 COORDINATES OF UNIT CELL B-AXIS -13.152 70.755 17.393 COORDINATES OF UNIT CELL C-AXIS 107.318 21.968 -8.216 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION 0.018 -0.035 -0.029 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.159 LAB COORDINATES OF ROTATION AXIS 0.999987 -0.002728 0.004401 DIRECT BEAM COORDINATES (REC. ANGSTROEM) -0.003043 -0.000551 0.896189 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1229.17 1252.50 DETECTOR ORIGIN (PIXELS) AT 1234.59 1253.48 CRYSTAL TO DETECTOR DISTANCE (mm) 274.89 LAB COORDINATES OF DETECTOR X-AXIS 1.000000 0.000000 0.000000 LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 STANDARD DEVIATIONS OF BEAM DIVERGENCE AND REFLECTING RANGE OBTAINED FROM 5705 REFLECTION PROFILES AT 9 POSITIONS ON THE DETECTOR SURFACE. POSITION NUMBER 1 2 3 4 5 6 7 8 9 X-COORDINATE (pixel) 1231.0 2148.9 1880.1 1231.0 582.0 313.1 581.9 1231.0 1880.0 Y-COORDINATE (pixel) 1263.0 1263.0 1928.9 2204.8 1928.9 1263.0 597.1 321.2 597.0 NUMBER 1128 345 593 781 537 321 538 799 560 SIGMAB (degree) 0.053 0.052 0.051 0.055 0.057 0.056 0.056 0.055 0.054 SIGMAR (degree) 0.155 0.159 0.132 0.129 0.152 0.169 0.150 0.143 0.154 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 5705 STRONG REFLECTIONS ***** 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 -1 -1 -1 -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 -1 -1 -1 -1 -1 -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 -1 -1 -1 0 0 0 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 1 1 0 -1 0 0 0 0 0 0 0 1 2 2 1 0 -1 0 0 0 0 0 0 0 1 1 1 1 0 0 -1 0 0 0 0 0 1 2 3 2 1 0 -1 -1 0 0 0 0 0 2 5 6 4 1 0 -1 -2 0 0 0 0 0 1 2 2 2 1 0 0 -1 0 0 0 0 0 2 3 4 3 1 0 -1 -1 0 0 0 0 1 5 10 9 4 1 0 -1 -2 0 0 0 0 0 1 2 3 2 1 0 0 -1 0 0 0 0 0 2 4 5 3 1 0 -1 -1 -1 0 0 0 1 6 12 11 5 2 0 -1 -2 0 0 0 0 0 0 1 2 2 1 0 0 0 0 0 0 0 0 1 2 3 3 1 0 0 -1 0 0 0 0 1 3 6 7 5 2 0 -1 -1 0 0 0 0 0 0 0 1 1 1 0 0 -1 0 0 0 0 0 0 1 1 1 1 0 0 -1 0 0 0 0 0 1 2 3 2 1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 0 -1 -1 -1 -1 -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 -1 0 0 0 0 0 0 0 0 -1 -1 -1 -1 -1 -1 -1 0 0 0 0 0 0 -1 -1 -1 -1 -2 -2 -2 0 0 0 0 0 0 -2 -2 -2 -2 -2 -2 -2 0 0 0 0 0 0 -1 -1 -2 -1 -2 -2 -2 0 0 0 0 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 0 0 0 -1 -2 -1 -2 -1 -1 -2 -2 -2 -3 0 0 0 -2 -2 -2 -1 -1 -1 -1 -2 -2 -2 0 0 0 -1 -1 -1 -1 -1 0 1 0 -1 -2 -2 0 0 -1 -1 -1 -1 0 0 0 -1 -2 -2 -3 0 0 -2 -1 -1 -1 0 0 0 -1 -2 -2 -2 0 -1 -1 -1 -1 0 1 4 5 3 1 -1 -2 0 -1 -1 -1 -1 0 3 6 5 2 0 -1 -2 0 -2 -1 -1 -1 0 3 5 3 1 -1 -1 -2 0 -1 -1 -1 -1 1 6 13 12 6 1 -1 -2 -3 -1 -1 -1 -1 3 13 22 17 7 1 -1 -3 -3 -2 -1 -1 0 4 17 25 15 5 1 -1 -2 -2 -1 -1 -1 0 3 16 27 21 9 2 -1 -2 -3 -1 -1 -1 0 9 43 63 40 13 2 -1 -3 -3 -1 -1 -1 1 13 53 76 41 11 2 -1 -2 -3 -1 -1 -1 0 4 22 38 27 11 3 -1 -2 -3 -1 -1 -1 0 12 58 87 55 18 3 -1 -3 -3 -1 -1 -1 1 17 68100 55 13 2 -1 -2 -3 -1 -1 -1 0 2 11 22 20 9 3 0 -2 -3 -1 -1 -1 0 7 30 51 39 15 3 -1 -2 -3 -2 -1 -1 1 10 36 58 38 11 2 -1 -2 -3 -1 -1 -1 0 1 3 8 8 4 1 0 -2 -2 -1 -1 -1 0 2 9 17 14 6 1 -1 -2 -3 -1 -1 -1 0 3 11 19 15 5 1 -1 -2 -3 -1 -1 -1 -1 0 0 1 2 1 0 -1 -2 0 -1 -1 -1 -1 0 2 3 3 1 -1 -2 -2 0 -1 -1 -1 -1 0 2 4 3 0 -1 -2 -2 0 0 -1 -1 -1 -1 -1 0 -1 -1 -1 -2 -2 0 0 -1 -1 -1 -1 -1 0 -1 -1 -2 -2 -2 0 0 -1 -1 -1 -1 -1 0 0 -1 -2 -2 -2 0 0 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 0 0 0 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 0 0 0 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 0 0 0 0 0 -1 -1 -1 -1 -2 -2 -2 0 0 0 0 0 0 -2 -1 -2 -2 -2 -2 -2 0 0 0 0 0 0 -2 -1 -1 -1 -2 -2 -2 0 0 0 0 0 0 -1 -1 -1 -1 -1 -2 -1 0 0 0 0 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 0 0 0 -1 -1 -1 -1 0 -1 -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 0 -1 -1 -1 -1 0 0 0 -1 -1 -2 -2 0 0 -1 -1 -1 0 0 0 0 -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 -2 -1 -1 -1 0 2 3 1 0 -1 -1 -2 0 -1 -1 0 0 0 1 1 1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 -1 0 -1 -1 -1 0 2 9 13 7 3 1 0 -1 -2 -1 -1 0 0 1 3 4 2 1 0 0 -1 -1 0 0 0 0 0 1 1 1 0 0 0 0 0 -1 -1 -1 1 7 24 35 21 7 2 0 -2 -2 -1 -1 0 1 2 7 8 6 3 1 0 -1 -1 0 0 0 0 1 2 2 2 1 1 0 0 -1 -1 -1 -1 1 10 31 45 25 7 2 -1 -2 -2 -1 -1 0 1 3 9 10 7 3 1 0 -1 -1 -1 0 0 0 1 2 3 2 2 1 0 0 0 -1 -1 -1 1 6 20 29 17 5 1 0 -1 -2 -1 -1 0 0 3 6 7 5 3 1 0 -1 -1 0 0 0 0 1 2 2 2 1 1 0 0 0 -1 -1 -1 0 2 7 12 7 2 0 -1 -2 -2 -1 -1 0 0 1 3 3 2 1 0 0 -1 -1 -1 0 0 0 1 1 1 1 1 0 0 0 0 -1 -1 -1 -1 0 2 3 1 0 -1 -2 -2 0 -1 -1 0 0 0 1 1 0 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 -1 -1 0 0 0 -1 -2 -2 -2 0 0 -1 -1 0 0 0 0 0 -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -2 -1 -1 -1 -1 -1 -1 -2 -2 -2 0 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 -1 0 0 0 -1 0 0 0 0 0 0 -1 -1 -1 0 0 0 0 0 -1 -1 -1 -1 -2 -2 -2 0 0 0 0 0 0 -1 -1 -1 -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 21439 REFLECTION INTENSITIES INTEGRATED ****************************************************************************** PROCESSING OF IMAGES 258 ... 308 ****************************************************************************** USING 4 PROCESSORS *** DEFINITION OF SYMBOLS *** IER = ERROR CODE AFTER ACCESSING DATA IMAGE 0: NO ERROR -1: CANNOT OPEN OR READ IMAGE FILE -3: WRONG DATA FORMAT SCALE = SCALING FACTOR FOR THIS DATA IMAGE NBKG = NUMBER OF BACKGROUND PIXELS ON DATA IMAGE NOVL = NUMBER OF OVERLOADED REFLECTIONS ON DATA IMAGE NEWALD = NUMBER OF REFLECTIONS CLOSE TO THE EWALD SPHERE NSTRONG = NUMBER OF STRONG REFLECTIONS ON DATA IMAGE NREJ = NUMBER OF UNEXPECTED REFLECTIONS SIGMAB = BEAM_DIVERGENCE_E.S.D.=SIGMAB SIGMAR = REFLECTING_RANGE_E.S.D.=SIGMAR (MOSAICITY) IMAGE IER SCALE NBKG NOVL NEWALD NSTRONG NREJ SIGMAB SIGMAR 258 0 1.258 5589115 0 5589 770 2 0.04571 0.26979 259 0 1.271 5587179 0 5596 814 1 0.04549 0.28550 260 0 1.267 5588640 0 5580 793 1 0.04534 0.27855 261 0 1.264 5590161 0 5582 767 2 0.04600 0.27394 262 0 1.270 5588823 0 5635 788 4 0.04583 0.26623 263 0 1.275 5585981 0 5607 824 4 0.04525 0.27329 264 0 1.265 5590007 0 5604 771 8 0.04540 0.24348 265 0 1.277 5587165 0 5642 807 3 0.04562 0.28303 266 0 1.265 5589186 0 5629 781 6 0.04595 0.24951 267 0 1.266 5587164 0 5657 799 2 0.04581 0.26413 268 0 1.273 5587899 0 5648 798 1 0.04611 0.26708 269 0 1.261 5587709 0 5666 799 4 0.04499 0.26682 270 0 1.265 5588634 0 5620 784 3 0.04550 0.27007 271 0 1.272 5580679 0 5650 888 1 0.04561 0.30327 272 0 1.265 5585601 0 5626 806 4 0.04601 0.26129 273 0 1.267 5584771 0 5646 838 5 0.04526 0.27339 274 0 1.271 5586018 0 5630 820 7 0.04545 0.25977 275 0 1.262 5579473 0 5656 913 4 0.04655 0.31350 276 0 1.265 5581501 0 5675 898 2 0.04594 0.30707 277 0 1.268 5586314 0 5631 816 3 0.04646 0.27888 278 0 1.264 5582487 0 5628 889 2 0.04645 0.31666 279 0 1.275 5580171 0 5593 908 1 0.04655 0.31287 280 0 1.275 5583232 0 5611 869 2 0.04600 0.28452 281 0 1.260 5583281 0 5640 862 3 0.04557 0.26840 282 0 1.268 5580933 0 5651 883 3 0.04591 0.28725 283 0 1.273 5587326 0 5654 782 3 0.04538 0.25944 284 0 1.266 5582370 0 5651 848 3 0.04686 0.28627 285 0 1.272 5581146 0 5630 887 0 0.04621 0.29627 286 0 1.270 5587432 0 5607 782 1 0.04568 0.26305 287 0 1.269 5587477 0 5653 802 0 0.04559 0.27105 288 0 1.274 5586119 0 5645 812 1 0.04676 0.27037 289 0 1.275 5587343 0 5623 810 1 0.04543 0.27310 290 0 1.261 5584879 0 5622 850 1 0.04550 0.29473 291 0 1.271 5587888 0 5596 823 1 0.04459 0.26749 292 0 1.276 5587127 0 5572 822 2 0.04529 0.25771 293 0 1.273 5587344 0 5600 802 6 0.04577 0.25468 294 0 1.278 5588581 0 5589 780 5 0.04623 0.24721 295 0 1.293 5589194 0 5619 786 4 0.04482 0.24953 296 0 1.272 5586821 0 5656 822 1 0.04621 0.27607 297 0 1.283 5589510 0 5612 782 0 0.04651 0.26456 298 0 1.280 5582141 0 5603 891 2 0.04666 0.31481 299 0 1.271 5588501 0 5640 782 0 0.04677 0.26880 300 0 1.277 5588525 0 5606 779 3 0.04629 0.25329 301 0 1.274 5585287 0 5635 820 0 0.04623 0.26915 302 0 1.269 5583975 0 5616 837 0 0.04582 0.27229 303 0 1.281 5587311 0 5631 774 1 0.04632 0.25479 304 0 1.267 5587261 0 5630 779 1 0.04594 0.25021 305 0 1.273 5582778 0 5627 861 2 0.04652 0.29474 306 0 1.274 5587187 0 5599 793 2 0.04556 0.26096 307 0 1.266 5581970 0 5592 873 3 0.04624 0.29935 308 0 1.272 5589140 0 5597 774 4 0.04560 0.25520 5721 OUT OF 5818 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.85 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.25 SPACE GROUP NUMBER 75 UNIT CELL PARAMETERS 74.046 74.046 109.853 90.000 90.000 90.000 REC. CELL PARAMETERS 0.013505 0.013505 0.009103 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS -8.774 15.998 -71.763 COORDINATES OF UNIT CELL B-AXIS -13.158 70.764 17.384 COORDINATES OF UNIT CELL C-AXIS 107.318 21.975 -8.222 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION 0.021 -0.038 -0.020 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.159 LAB COORDINATES OF ROTATION AXIS 0.999987 -0.002728 0.004401 DIRECT BEAM COORDINATES (REC. ANGSTROEM) -0.003043 -0.000551 0.896189 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1229.17 1252.50 DETECTOR ORIGIN (PIXELS) AT 1234.59 1253.48 CRYSTAL TO DETECTOR DISTANCE (mm) 274.89 LAB COORDINATES OF DETECTOR X-AXIS 1.000000 0.000000 0.000000 LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 STANDARD DEVIATIONS OF BEAM DIVERGENCE AND REFLECTING RANGE OBTAINED FROM 5721 REFLECTION PROFILES AT 9 POSITIONS ON THE DETECTOR SURFACE. POSITION NUMBER 1 2 3 4 5 6 7 8 9 X-COORDINATE (pixel) 1231.0 2148.9 1880.1 1231.0 582.0 313.1 581.9 1231.0 1880.0 Y-COORDINATE (pixel) 1263.0 1263.0 1928.9 2204.8 1928.9 1263.0 597.1 321.2 597.0 NUMBER 1142 349 594 776 530 321 554 808 557 SIGMAB (degree) 0.052 0.052 0.051 0.055 0.056 0.055 0.053 0.054 0.054 SIGMAR (degree) 0.151 0.153 0.129 0.130 0.153 0.166 0.145 0.136 0.146 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 5721 STRONG REFLECTIONS ***** 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 -1 0 0 0 0 0 0 -1 -1 -1 -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 1 1 1 0 -1 0 0 0 0 0 0 0 1 2 1 1 0 -1 0 0 0 0 0 0 0 1 1 1 1 0 0 0 0 0 0 0 0 0 2 2 2 1 0 -1 -1 0 0 0 0 0 2 4 5 3 1 0 -1 -1 0 0 0 0 0 0 1 2 2 1 0 0 0 0 0 0 0 0 1 3 4 2 1 0 -1 -1 0 0 0 0 1 3 8 8 4 1 0 -1 -2 0 0 0 0 0 0 1 2 2 1 0 0 0 0 0 0 0 0 1 3 4 3 1 0 0 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-1 -1 0 3 14 21 12 5 2 0 -2 -2 -1 -1 -1 0 2 12 23 19 8 2 -1 -2 -2 -1 -1 -1 0 5 34 56 34 11 2 -1 -3 -3 -1 -1 -1 0 9 50 71 34 9 2 -1 -2 -2 -1 -1 -1 0 3 18 33 24 10 2 -1 -2 -2 -1 -1 -1 0 9 51 83 50 16 3 -1 -2 -3 -1 -1 -1 1 14 70100 47 10 2 -1 -2 -2 -1 -1 -1 0 2 10 21 18 8 2 0 -2 -2 -1 -1 -1 0 5 28 51 37 13 3 -1 -2 -2 -1 -1 -1 0 9 39 59 33 9 2 -1 -2 -2 -1 -1 -1 0 0 3 7 7 4 1 0 -2 -2 -1 -1 -1 0 1 8 16 14 5 1 -1 -2 -2 -1 -1 -1 0 3 12 19 12 4 0 -1 -2 -2 -1 -1 -1 -1 0 0 1 1 0 0 -1 -2 0 -1 -1 -1 -1 0 1 3 3 0 -1 -2 -2 0 -1 -1 -1 -1 0 2 4 2 0 -1 -2 -2 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 -2 -2 0 0 -1 -1 -1 -1 -1 0 -1 -1 -2 -2 -2 0 0 -1 -1 -1 -1 0 0 0 -1 -2 -2 -2 0 0 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 0 0 0 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 0 0 0 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 0 0 0 0 0 -1 -1 -1 -1 -1 -1 -2 0 0 0 0 0 0 -1 -1 -2 -2 -2 -2 -2 0 0 0 0 0 0 -1 -1 -2 -1 -2 -2 -2 0 0 0 0 0 0 -1 -1 -1 -1 -2 -1 -1 0 0 0 0 0 0 0 -1 -1 -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 0 0 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 -2 -2 0 0 -1 -1 0 0 0 0 0 -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 -1 -1 0 1 2 1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 -1 0 2 7 10 6 3 1 0 -1 -2 -1 -1 0 0 1 2 2 2 2 1 0 0 -1 -1 0 0 0 0 0 1 1 1 1 0 0 0 -1 -1 -1 0 5 22 32 18 6 2 0 -1 -2 -1 -1 0 0 2 5 7 6 4 2 0 -1 -1 0 0 0 0 1 1 2 2 2 1 0 0 -1 -1 -1 -1 1 9 32 42 20 5 1 0 -1 -2 -1 -1 0 1 3 8 9 6 3 1 0 -1 -1 -1 0 0 1 1 2 2 2 1 1 0 0 0 -1 -1 -1 0 7 21 25 13 4 1 0 -1 -2 0 -1 0 1 3 6 6 4 2 1 0 -1 -1 0 0 0 0 1 2 2 1 1 1 0 0 0 -1 -1 -1 0 3 8 9 5 1 0 -1 -2 -2 -1 -1 0 0 1 2 2 1 1 0 0 -1 -1 -1 0 0 0 1 1 1 1 0 0 0 0 0 -1 -1 -1 -1 0 2 2 1 -1 -1 -2 -2 0 -1 -1 0 0 0 1 1 0 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 -1 -1 0 0 0 -1 -1 -2 -2 0 0 -1 0 0 0 0 0 0 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 -1 -1 -1 -1 -1 0 0 0 0 0 0 -1 -1 -1 -1 -1 -1 -1 0 0 0 0 0 0 -1 -1 0 0 0 0 0 0 0 0 21449 REFLECTION INTENSITIES INTEGRATED ****************************************************************************** PROCESSING OF IMAGES 309 ... 359 ****************************************************************************** USING 4 PROCESSORS *** DEFINITION OF SYMBOLS *** IER = ERROR CODE AFTER ACCESSING DATA IMAGE 0: NO ERROR -1: CANNOT OPEN OR READ IMAGE FILE -3: WRONG DATA FORMAT SCALE = SCALING FACTOR FOR THIS DATA IMAGE NBKG = NUMBER OF BACKGROUND PIXELS ON DATA IMAGE NOVL = NUMBER OF OVERLOADED REFLECTIONS ON DATA IMAGE NEWALD = NUMBER OF REFLECTIONS CLOSE TO THE EWALD SPHERE NSTRONG = NUMBER OF STRONG REFLECTIONS ON DATA IMAGE NREJ = NUMBER OF UNEXPECTED REFLECTIONS SIGMAB = BEAM_DIVERGENCE_E.S.D.=SIGMAB SIGMAR = REFLECTING_RANGE_E.S.D.=SIGMAR (MOSAICITY) IMAGE IER SCALE NBKG NOVL NEWALD NSTRONG NREJ SIGMAB SIGMAR 309 0 1.276 5585519 0 5599 838 4 0.04568 0.27959 310 0 1.270 5588045 0 5616 805 4 0.04534 0.27264 311 0 1.274 5589609 0 5648 772 4 0.04562 0.25688 312 0 1.283 5584965 0 5630 850 5 0.04543 0.27193 313 0 1.271 5585261 0 5646 823 6 0.04570 0.26250 314 0 1.271 5585910 0 5607 807 4 0.04575 0.25643 315 0 1.276 5583670 0 5620 838 4 0.04648 0.25835 316 0 1.273 5580945 0 5599 880 1 0.04653 0.28646 317 0 1.274 5582871 0 5593 859 1 0.04636 0.28335 318 0 1.286 5585657 0 5596 820 2 0.04616 0.27088 319 0 1.274 5583328 0 5634 862 1 0.04624 0.29484 320 0 1.274 5585039 0 5629 844 1 0.04620 0.29582 321 0 1.280 5589661 0 5631 759 3 0.04644 0.26062 322 0 1.269 5588804 0 5609 783 3 0.04664 0.26631 323 0 1.268 5586381 0 5618 820 1 0.04654 0.29088 324 0 1.271 5580037 0 5608 913 1 0.04697 0.33421 325 0 1.264 5583674 0 5619 836 2 0.04615 0.27178 326 0 1.276 5586138 0 5622 799 4 0.04572 0.24176 327 0 1.276 5581315 0 5643 860 2 0.04667 0.26157 328 0 1.267 5582442 0 5621 842 3 0.04566 0.24910 329 0 1.283 5584390 0 5614 818 5 0.04606 0.23805 330 0 1.280 5582942 0 5625 853 0 0.04636 0.26855 331 0 1.270 5577576 0 5616 936 1 0.04637 0.31722 332 0 1.281 5582400 0 5640 875 0 0.04600 0.29599 333 0 1.275 5581426 0 5620 887 1 0.04721 0.31536 334 0 1.266 5586148 0 5572 809 3 0.04620 0.27485 335 0 1.273 5587130 0 5593 807 1 0.04619 0.27263 336 0 1.275 5586984 0 5627 798 0 0.04567 0.26542 337 0 1.263 5582835 0 5563 836 0 0.04691 0.28481 338 0 1.281 5585880 0 5577 806 1 0.04572 0.26432 339 0 1.275 5585584 0 5594 806 0 0.04511 0.26859 340 0 1.269 5584443 0 5569 817 4 0.04573 0.26533 341 0 1.281 5584698 0 5590 818 3 0.04542 0.26036 342 0 1.267 5582223 0 5634 844 2 0.04640 0.27388 343 0 1.275 5581798 0 5647 848 2 0.04623 0.28409 344 0 1.278 5586170 0 5613 781 2 0.04573 0.24261 345 0 1.273 5585242 0 5607 794 1 0.04598 0.25841 346 0 1.273 5587249 0 5597 771 0 0.04610 0.25976 347 0 1.270 5587592 0 5624 776 1 0.04614 0.25428 348 0 1.269 5585679 0 5570 802 1 0.04586 0.26430 349 0 1.278 5588947 0 5589 751 4 0.04666 0.23212 350 0 1.275 5585673 0 5585 804 1 0.04635 0.27079 351 0 1.267 5584691 0 5643 816 0 0.04593 0.28593 352 0 1.276 5585588 0 5628 813 0 0.04617 0.28091 353 0 1.267 5586167 0 5609 784 0 0.04672 0.27268 354 0 1.266 5585590 0 5612 787 3 0.04603 0.25311 355 0 1.275 5582885 0 5639 829 3 0.04657 0.26461 356 0 1.261 5582282 0 5642 845 3 0.04635 0.27262 357 0 1.268 5582076 0 5650 857 3 0.04590 0.27336 358 0 1.269 5583463 0 5674 824 3 0.04617 0.25825 359 0 1.263 5585196 0 5672 796 3 0.04659 0.24879 5615 OUT OF 5710 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.81 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.24 SPACE GROUP NUMBER 75 UNIT CELL PARAMETERS 74.047 74.047 109.856 90.000 90.000 90.000 REC. CELL PARAMETERS 0.013505 0.013505 0.009103 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS -8.774 15.978 -71.768 COORDINATES OF UNIT CELL B-AXIS -13.164 70.768 17.365 COORDINATES OF UNIT CELL C-AXIS 107.320 21.982 -8.227 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION 0.023 -0.040 -0.005 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.159 LAB COORDINATES OF ROTATION AXIS 0.999987 -0.002728 0.004401 DIRECT BEAM COORDINATES (REC. ANGSTROEM) -0.003043 -0.000551 0.896189 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1229.17 1252.50 DETECTOR ORIGIN (PIXELS) AT 1234.59 1253.48 CRYSTAL TO DETECTOR DISTANCE (mm) 274.89 LAB COORDINATES OF DETECTOR X-AXIS 1.000000 0.000000 0.000000 LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 STANDARD DEVIATIONS OF BEAM DIVERGENCE AND REFLECTING RANGE OBTAINED FROM 5615 REFLECTION PROFILES AT 9 POSITIONS ON THE DETECTOR SURFACE. POSITION NUMBER 1 2 3 4 5 6 7 8 9 X-COORDINATE (pixel) 1231.0 2148.9 1880.1 1231.0 582.0 313.1 581.9 1231.0 1880.0 Y-COORDINATE (pixel) 1263.0 1263.0 1928.9 2204.8 1928.9 1263.0 597.1 321.2 597.0 NUMBER 1132 335 580 762 526 324 564 789 526 SIGMAB (degree) 0.052 0.052 0.053 0.056 0.057 0.054 0.053 0.054 0.055 SIGMAR (degree) 0.153 0.154 0.132 0.137 0.158 0.168 0.145 0.134 0.146 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 5615 STRONG REFLECTIONS ***** 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 -1 -1 -1 -1 0 0 0 0 0 0 -1 -1 -1 -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 -1 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 0 0 0 0 -1 -1 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 -1 0 0 0 0 0 0 0 2 2 2 1 0 -1 0 0 0 0 0 0 0 1 1 1 1 0 0 0 0 0 0 0 0 1 2 2 2 1 0 -1 -1 0 0 0 0 0 2 4 5 3 1 0 -1 -1 0 0 0 0 0 0 1 2 2 1 0 0 0 0 0 0 0 0 1 3 4 2 1 0 -1 -1 0 0 0 0 0 3 8 8 4 1 0 -1 -1 0 0 0 0 0 0 1 2 2 1 0 0 0 0 0 0 0 0 1 3 4 3 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-1 -2 -3 -1 -1 -1 0 2 14 22 12 5 2 0 -2 -2 -1 -1 -1 0 2 12 24 18 7 1 -1 -2 -2 -1 -1 -1 0 5 33 56 32 10 2 -1 -2 -3 -1 -1 -1 0 8 49 70 31 8 2 -1 -2 -2 -1 -1 -1 0 3 18 34 25 9 2 -1 -2 -2 -1 -1 -1 0 8 50 84 48 15 2 -1 -2 -3 -1 -1 -1 0 12 70100 44 10 2 -1 -2 -2 -1 -1 -1 0 2 11 24 20 9 2 0 -2 -2 -1 -1 -1 0 5 29 54 38 13 3 -1 -2 -3 -1 -1 -1 0 9 41 62 32 9 2 0 -2 -2 -1 -1 -1 0 0 3 8 8 4 1 0 -1 -2 -1 -1 -1 0 1 8 17 14 6 1 -1 -2 -2 -1 -1 -1 0 3 13 20 12 3 0 -1 -2 -2 -1 -1 -1 -1 0 0 1 2 0 0 -1 -1 0 -1 -1 -1 -1 0 1 3 3 1 -1 -2 -2 0 -1 -1 -1 -1 0 3 4 2 0 -1 -2 -2 0 0 -1 -1 -1 -1 -1 0 -1 -1 -1 -2 -2 0 0 -1 -1 -1 -1 -1 0 0 -1 -2 -2 -2 0 0 -1 -1 -1 -1 0 0 0 -1 -2 -2 -2 0 0 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 0 0 0 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 0 0 0 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 0 0 0 0 0 -1 -1 -1 -1 -1 -1 -2 0 0 0 0 0 0 -1 -1 -1 -1 -1 -2 -2 0 0 0 0 0 0 -1 -1 -1 -1 -2 -2 -1 0 0 0 0 0 0 -1 -1 -1 -1 -1 -1 -2 0 0 0 0 0 0 -1 -1 -1 -1 -1 -1 -1 0 0 0 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 0 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 -1 -1 0 1 2 1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 -1 0 1 6 10 7 4 2 0 -1 -1 -1 -1 0 0 1 1 2 3 3 2 0 0 -1 0 0 0 0 0 1 1 1 1 1 0 0 0 -1 -1 -1 0 4 22 33 17 6 1 0 -1 -2 -1 -1 0 0 1 4 7 6 4 1 0 -1 -1 0 0 0 0 1 1 2 2 2 1 0 0 0 -1 -1 0 1 8 35 44 19 5 1 0 -1 -2 -1 0 0 1 3 9 10 6 3 1 0 -1 -1 0 0 0 1 1 2 2 2 1 0 0 0 0 -1 -1 -1 1 7 23 28 13 4 1 -1 -1 -2 -1 0 0 1 3 7 7 3 2 0 0 -1 -1 0 0 0 1 1 2 1 1 1 0 0 0 0 -1 -1 -1 0 3 8 10 5 1 0 -1 -2 -2 -1 -1 0 0 1 3 3 1 0 0 0 -1 -1 0 0 0 0 1 1 1 0 0 0 0 0 0 -1 -1 -1 0 0 2 2 1 0 -1 -1 -2 0 -1 -1 0 0 0 1 1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 -2 -1 0 0 -1 0 0 0 0 0 0 -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 0 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 -1 -1 -1 -1 -1 0 0 0 0 0 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 -1 0 -1 0 0 0 21477 REFLECTION INTENSITIES INTEGRATED ****************************************************************************** PROCESSING OF IMAGES 360 ... 410 ****************************************************************************** USING 4 PROCESSORS *** DEFINITION OF SYMBOLS *** IER = ERROR CODE AFTER ACCESSING DATA IMAGE 0: NO ERROR -1: CANNOT OPEN OR READ IMAGE FILE -3: WRONG DATA FORMAT SCALE = SCALING FACTOR FOR THIS DATA IMAGE NBKG = NUMBER OF BACKGROUND PIXELS ON DATA IMAGE NOVL = NUMBER OF OVERLOADED REFLECTIONS ON DATA IMAGE NEWALD = NUMBER OF REFLECTIONS CLOSE TO THE EWALD SPHERE NSTRONG = NUMBER OF STRONG REFLECTIONS ON DATA IMAGE NREJ = NUMBER OF UNEXPECTED REFLECTIONS SIGMAB = BEAM_DIVERGENCE_E.S.D.=SIGMAB SIGMAR = REFLECTING_RANGE_E.S.D.=SIGMAR (MOSAICITY) IMAGE IER SCALE NBKG NOVL NEWALD NSTRONG NREJ SIGMAB SIGMAR 360 0 1.277 5585289 0 5669 803 3 0.04610 0.25285 361 0 1.271 5585758 0 5663 804 4 0.04609 0.24873 362 0 1.272 5587496 0 5632 785 4 0.04569 0.24879 363 0 1.274 5584477 0 5649 807 7 0.04619 0.25516 364 0 1.282 5586424 0 5653 782 4 0.04701 0.25802 365 0 1.263 5586506 0 5636 783 4 0.04633 0.25498 366 0 1.265 5584885 0 5680 816 4 0.04670 0.26704 367 0 1.274 5585682 0 5659 803 4 0.04656 0.25832 368 0 1.264 5584881 0 5646 824 2 0.04690 0.26377 369 0 1.266 5583842 0 5666 827 2 0.04720 0.26537 370 0 1.268 5586406 0 5636 792 1 0.04600 0.24492 371 0 1.260 5585266 0 5662 826 2 0.04585 0.25820 372 0 1.274 5581098 0 5645 875 2 0.04660 0.28701 373 0 1.271 5584327 0 5665 831 2 0.04593 0.26952 374 0 1.263 5588710 0 5638 770 5 0.04656 0.23336 375 0 1.275 5587024 0 5633 793 2 0.04679 0.25780 376 0 1.268 5586303 0 5624 796 1 0.04627 0.26047 377 0 1.265 5586991 0 5594 778 7 0.04565 0.23513 378 0 1.275 5588879 0 5597 752 8 0.04632 0.22646 379 0 1.264 5589300 0 5596 759 5 0.04686 0.24880 380 0 1.274 5587966 0 5592 782 6 0.04645 0.24813 381 0 1.275 5587162 0 5571 785 2 0.04623 0.27418 382 0 1.266 5589606 0 5572 772 3 0.04628 0.25427 383 0 1.275 5589236 0 5564 766 3 0.04671 0.26175 384 0 1.268 5593274 0 5568 726 4 0.04552 0.24762 385 0 1.266 5590535 0 5567 760 3 0.04612 0.27036 386 0 1.269 5588432 0 5568 794 2 0.04605 0.28021 387 0 1.264 5591015 0 5562 745 5 0.04617 0.24476 388 0 1.263 5590105 0 5537 753 4 0.04641 0.24071 389 0 1.272 5588958 0 5573 771 2 0.04619 0.24377 390 0 1.264 5586583 0 5538 802 0 0.04624 0.26159 391 0 1.262 5591742 0 5577 728 0 0.04566 0.25108 392 0 1.271 5593049 0 5562 719 0 0.04627 0.24520 393 0 1.262 5590312 0 5583 755 0 0.04705 0.26896 394 0 1.275 5590210 0 5607 757 2 0.04664 0.26517 395 0 1.277 5592157 0 5565 725 3 0.04586 0.24235 396 0 1.260 5585346 0 5555 806 2 0.04670 0.26786 397 0 1.275 5589918 0 5564 744 5 0.04579 0.22469 398 0 1.270 5584750 0 5573 815 1 0.04649 0.26654 399 0 1.262 5583919 0 5553 836 0 0.04677 0.27352 400 0 1.277 5589214 0 5571 767 2 0.04520 0.23607 401 0 1.258 5584807 0 5591 826 1 0.04670 0.26188 402 0 1.268 5589666 0 5622 760 2 0.04600 0.23732 403 0 1.270 5590455 0 5606 745 1 0.04642 0.23762 404 0 1.256 5589117 0 5623 762 2 0.04676 0.24764 405 0 1.266 5590142 0 5632 746 3 0.04589 0.24466 406 0 1.262 5587055 0 5613 784 2 0.04612 0.25102 407 0 1.260 5586970 0 5617 788 5 0.04584 0.24220 408 0 1.271 5589674 0 5598 757 2 0.04562 0.24484 409 0 1.261 5589157 0 5642 765 0 0.04592 0.25892 410 0 1.263 5589442 0 5658 752 1 0.04684 0.25355 5607 OUT OF 5671 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.79 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.22 SPACE GROUP NUMBER 75 UNIT CELL PARAMETERS 74.041 74.041 109.873 90.000 90.000 90.000 REC. CELL PARAMETERS 0.013506 0.013506 0.009101 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS -8.772 15.941 -71.770 COORDINATES OF UNIT CELL B-AXIS -13.158 70.772 17.328 COORDINATES OF UNIT CELL C-AXIS 107.337 21.973 -8.239 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION 0.016 -0.043 0.023 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.159 LAB COORDINATES OF ROTATION AXIS 0.999987 -0.002728 0.004401 DIRECT BEAM COORDINATES (REC. ANGSTROEM) -0.003043 -0.000551 0.896189 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1229.17 1252.50 DETECTOR ORIGIN (PIXELS) AT 1234.59 1253.48 CRYSTAL TO DETECTOR DISTANCE (mm) 274.89 LAB COORDINATES OF DETECTOR X-AXIS 1.000000 0.000000 0.000000 LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 STANDARD DEVIATIONS OF BEAM DIVERGENCE AND REFLECTING RANGE OBTAINED FROM 5607 REFLECTION PROFILES AT 9 POSITIONS ON THE DETECTOR SURFACE. POSITION NUMBER 1 2 3 4 5 6 7 8 9 X-COORDINATE (pixel) 1231.0 2148.9 1880.1 1231.0 582.0 313.1 581.9 1231.0 1880.0 Y-COORDINATE (pixel) 1263.0 1263.0 1928.9 2204.8 1928.9 1263.0 597.1 321.2 597.0 NUMBER 1111 333 579 764 524 320 584 804 526 SIGMAB (degree) 0.052 0.053 0.053 0.056 0.058 0.054 0.053 0.055 0.055 SIGMAR (degree) 0.150 0.145 0.128 0.142 0.158 0.162 0.135 0.128 0.139 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 5607 STRONG REFLECTIONS ***** 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 -1 -1 -1 -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 -1 -1 -1 -1 0 1 1 0 0 -1 -1 0 0 0 0 0 0 0 1 1 1 1 0 0 0 0 0 0 0 0 0 1 2 1 1 0 -1 0 0 0 0 0 0 0 2 2 1 0 0 -1 0 0 0 0 0 0 0 1 1 1 1 0 0 -1 0 0 0 0 0 1 2 2 2 1 0 -1 -1 0 0 0 0 0 1 4 4 3 1 0 -1 -1 0 0 0 0 0 0 1 2 2 1 0 0 -1 0 0 0 0 0 1 3 4 3 1 0 -1 -1 0 0 0 0 0 3 8 8 4 1 0 -1 -1 0 0 0 0 0 0 1 2 1 1 0 0 0 0 0 0 0 0 1 2 3 3 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-1 -1 -1 0 2 15 26 15 5 2 -1 -2 -2 -1 -1 -1 0 1 11 24 18 7 1 -1 -2 -3 -1 -1 -1 0 4 33 58 32 9 1 -1 -2 -3 -1 -1 -1 0 7 48 72 32 8 2 -1 -2 -2 0 -1 -1 0 3 17 34 25 10 2 -1 -2 -2 -1 -1 -1 0 9 50 84 49 14 2 -1 -2 -3 -1 -1 -1 0 13 68100 45 10 2 -1 -2 -2 -1 -1 -1 0 2 11 24 21 9 2 0 -2 -2 -1 -1 -1 0 6 29 55 39 13 2 -1 -2 -3 -1 -1 -1 0 10 42 65 33 8 1 -1 -2 -2 -1 -1 -1 -1 0 3 8 9 4 1 -1 -2 -2 -1 -1 -1 -1 1 7 17 15 5 1 -1 -2 -2 -1 -1 -1 0 3 13 21 12 3 0 -1 -2 -2 -1 -1 -1 -1 0 0 1 2 1 -1 -1 -2 0 -1 -1 -1 -1 0 1 3 3 0 -1 -2 -2 0 -1 -1 -1 -1 0 2 4 2 0 -1 -2 -2 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 -2 -2 0 0 -1 -1 -1 -1 0 0 0 -1 -2 -2 -2 0 0 -1 -1 -1 -1 0 0 0 -1 -2 -2 -2 0 0 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 0 0 0 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 0 0 0 -2 -1 -1 -1 -1 -1 -1 -2 -2 -2 0 0 0 0 0 -1 -1 -1 -1 -1 -2 -2 0 0 0 0 0 0 -1 -2 -2 -1 -2 -2 -2 0 0 0 0 0 0 -1 -1 -1 -1 -2 -2 -1 0 0 0 0 0 0 -1 -1 -1 -1 -1 -2 -2 0 0 0 0 0 0 0 -1 -1 -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 0 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 -1 -1 0 1 2 2 1 0 0 -1 0 -1 -1 0 0 0 0 0 1 1 1 0 0 0 -1 0 0 0 0 0 0 0 1 1 0 0 0 -1 -1 -1 0 1 6 12 9 5 2 0 -1 -2 -1 -1 0 0 1 1 3 4 3 2 0 -1 -1 -1 0 0 0 0 0 1 1 2 1 0 0 0 -1 -1 -1 0 4 19 30 16 6 1 -1 -2 -2 -1 -1 0 0 1 3 5 5 3 1 0 -1 -1 0 0 0 0 1 1 1 2 1 0 0 0 0 -1 -1 -1 0 7 32 42 18 5 1 -1 -2 -2 -1 -1 0 0 2 7 8 5 2 1 0 -1 -1 0 0 0 0 1 1 1 1 1 0 0 0 0 -1 -1 -1 0 6 22 29 13 3 1 -1 -2 -2 -1 -1 0 0 2 6 7 3 1 0 0 -1 -1 -1 0 0 0 1 1 1 1 1 0 0 0 -1 -1 -1 -1 0 2 9 11 5 1 0 -1 -2 -2 -1 0 0 0 1 3 3 1 0 0 -1 -1 -1 0 0 0 0 0 1 1 0 0 0 0 0 0 -1 -1 -1 0 0 2 3 1 0 -1 -1 -2 0 -1 0 0 0 1 1 1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 -2 -2 0 0 -1 0 0 0 0 0 0 -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 0 0 0 0 -1 0 0 0 0 -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 -1 -1 -1 -1 -1 0 0 0 0 0 0 0 0 -1 -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21484 REFLECTION INTENSITIES INTEGRATED ****************************************************************************** PROCESSING OF IMAGES 411 ... 461 ****************************************************************************** USING 4 PROCESSORS *** DEFINITION OF SYMBOLS *** IER = ERROR CODE AFTER ACCESSING DATA IMAGE 0: NO ERROR -1: CANNOT OPEN OR READ IMAGE FILE -3: WRONG DATA FORMAT SCALE = SCALING FACTOR FOR THIS DATA IMAGE NBKG = NUMBER OF BACKGROUND PIXELS ON DATA IMAGE NOVL = NUMBER OF OVERLOADED REFLECTIONS ON DATA IMAGE NEWALD = NUMBER OF REFLECTIONS CLOSE TO THE EWALD SPHERE NSTRONG = NUMBER OF STRONG REFLECTIONS ON DATA IMAGE NREJ = NUMBER OF UNEXPECTED REFLECTIONS SIGMAB = BEAM_DIVERGENCE_E.S.D.=SIGMAB SIGMAR = REFLECTING_RANGE_E.S.D.=SIGMAR (MOSAICITY) IMAGE IER SCALE NBKG NOVL NEWALD NSTRONG NREJ SIGMAB SIGMAR 411 0 1.268 5589572 0 5652 744 1 0.04634 0.26061 412 0 1.256 5587214 0 5639 784 2 0.04623 0.26650 413 0 1.261 5587492 0 5613 782 2 0.04632 0.25897 414 0 1.269 5587756 0 5583 768 2 0.04556 0.26043 415 0 1.256 5584659 0 5558 800 1 0.04744 0.27851 416 0 1.262 5588844 0 5561 758 2 0.04646 0.24926 417 0 1.263 5585183 0 5562 803 1 0.04695 0.26968 418 0 1.257 5587850 0 5584 767 3 0.04646 0.24621 419 0 1.266 5588514 0 5622 761 2 0.04645 0.25071 420 0 1.254 5589725 0 5648 748 2 0.04692 0.24576 421 0 1.258 5588184 0 5682 755 2 0.04780 0.25947 422 0 1.265 5588524 0 5628 770 2 0.04710 0.25326 423 0 1.252 5586303 0 5609 798 3 0.04730 0.25828 424 0 1.258 5588901 0 5591 759 5 0.04714 0.23244 425 0 1.259 5590959 0 5595 731 4 0.04658 0.22377 426 0 1.257 5585601 0 5568 807 2 0.04724 0.26988 427 0 1.257 5589592 0 5576 759 4 0.04675 0.24410 428 0 1.270 5590684 0 5590 752 3 0.04583 0.24768 429 0 1.259 5590778 0 5553 743 5 0.04643 0.24743 430 0 1.258 5588878 0 5529 776 6 0.04695 0.26566 431 0 1.267 5589631 0 5514 761 6 0.04630 0.25634 432 0 1.250 5588087 0 5511 769 5 0.04739 0.26835 433 0 1.263 5586674 0 5539 786 4 0.04693 0.25445 434 0 1.251 5587775 0 5541 759 11 0.04663 0.23593 435 0 1.250 5585514 0 5593 792 6 0.04664 0.25280 436 0 1.263 5585592 0 5620 791 5 0.04693 0.25462 437 0 1.250 5582537 0 5646 823 5 0.04699 0.26460 438 0 1.253 5586852 0 5646 774 6 0.04615 0.24828 439 0 1.255 5584720 0 5629 798 5 0.04704 0.26440 440 0 1.253 5586975 0 5645 783 9 0.04615 0.24065 441 0 1.252 5587121 0 5643 768 5 0.04775 0.25774 442 0 1.258 5587989 0 5672 768 5 0.04726 0.24782 443 0 1.248 5585237 0 5654 779 6 0.04726 0.24897 444 0 1.257 5584773 0 5653 785 5 0.04739 0.25711 445 0 1.263 5588302 0 5646 734 6 0.04694 0.24381 446 0 1.252 5587351 0 5571 751 3 0.04738 0.25821 447 0 1.256 5586123 0 5529 782 3 0.04712 0.25788 448 0 1.266 5584157 0 5552 806 6 0.04701 0.26426 449 0 1.250 5584371 0 5583 808 8 0.04686 0.26153 450 0 1.251 5584519 0 5594 794 5 0.04753 0.26595 451 0 1.263 5584958 0 5593 799 6 0.04701 0.27373 452 0 1.246 5590083 0 5617 732 12 0.04548 0.23260 453 0 1.256 5590203 0 5642 747 3 0.04583 0.26617 454 0 1.249 5588851 0 5628 752 2 0.04656 0.25861 455 0 1.247 5589167 0 5639 749 1 0.04601 0.25128 456 0 1.259 5589338 0 5656 751 2 0.04561 0.25604 457 0 1.246 5588905 0 5620 752 2 0.04611 0.25355 458 0 1.250 5585010 0 5670 788 5 0.04745 0.25941 459 0 1.258 5586654 0 5658 766 1 0.04693 0.24963 460 0 1.242 5582590 0 5634 823 2 0.04769 0.26433 461 0 1.249 5583192 0 5633 799 3 0.04781 0.24329 5614 OUT OF 5683 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.83 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.23 SPACE GROUP NUMBER 75 UNIT CELL PARAMETERS 74.032 74.032 109.884 90.000 90.000 90.000 REC. CELL PARAMETERS 0.013508 0.013508 0.009101 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS -8.771 15.919 -71.766 COORDINATES OF UNIT CELL B-AXIS -13.147 70.770 17.305 COORDINATES OF UNIT CELL C-AXIS 107.351 21.960 -8.249 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION 0.008 -0.045 0.039 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.159 LAB COORDINATES OF ROTATION AXIS 0.999987 -0.002728 0.004401 DIRECT BEAM COORDINATES (REC. ANGSTROEM) -0.003043 -0.000551 0.896189 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1229.17 1252.50 DETECTOR ORIGIN (PIXELS) AT 1234.59 1253.48 CRYSTAL TO DETECTOR DISTANCE (mm) 274.89 LAB COORDINATES OF DETECTOR X-AXIS 1.000000 0.000000 0.000000 LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 STANDARD DEVIATIONS OF BEAM DIVERGENCE AND REFLECTING RANGE OBTAINED FROM 5614 REFLECTION PROFILES AT 9 POSITIONS ON THE DETECTOR SURFACE. POSITION NUMBER 1 2 3 4 5 6 7 8 9 X-COORDINATE (pixel) 1231.0 2148.9 1880.1 1231.0 582.0 313.1 581.9 1231.0 1880.0 Y-COORDINATE (pixel) 1263.0 1263.0 1928.9 2204.8 1928.9 1263.0 597.1 321.2 597.0 NUMBER 1122 337 578 775 548 327 574 773 518 SIGMAB (degree) 0.053 0.055 0.055 0.057 0.058 0.055 0.053 0.056 0.057 SIGMAR (degree) 0.152 0.142 0.131 0.147 0.161 0.162 0.132 0.125 0.136 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 5614 STRONG REFLECTIONS ***** 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 1 1 1 0 -1 -1 0 0 -1 -1 -1 -1 0 1 1 1 0 -1 -1 0 0 0 0 0 0 0 1 1 1 0 0 0 0 -1 0 0 0 0 0 2 2 1 0 0 -1 0 -1 -1 -1 -1 0 1 3 3 2 0 0 -1 0 0 0 0 0 0 0 1 2 1 1 0 0 0 0 0 0 0 0 1 3 3 2 1 0 -1 -1 0 0 0 0 0 1 5 5 3 1 -1 -1 -1 0 0 0 0 0 0 1 2 2 1 0 -1 0 0 0 0 0 0 1 3 4 3 1 0 -1 -1 0 0 0 0 0 3 9 9 4 1 0 -1 -2 0 0 0 0 0 0 1 2 1 1 0 0 -1 0 0 0 0 0 1 3 4 3 1 0 0 -1 0 0 0 0 1 4 10 10 5 1 0 -1 -2 0 0 0 0 0 0 1 1 1 0 0 0 -1 0 0 0 0 0 1 2 2 2 1 0 0 -1 0 0 0 0 1 4 7 7 4 2 0 -1 -1 0 0 0 0 0 0 0 1 1 0 0 0 -1 0 0 0 0 0 0 1 2 1 1 0 0 0 0 0 0 0 0 1 3 4 2 1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 1 1 1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 0 -1 -1 -1 -1 -1 -2 -2 0 0 0 0 0 0 -2 -2 -2 -2 -2 -2 -2 0 0 0 0 0 0 -1 -2 -2 -2 -2 -2 -2 0 0 0 0 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 0 0 0 -2 -2 -2 -2 -1 -1 -1 -2 -3 -3 0 0 0 -2 -2 -2 -1 -1 -1 -1 -2 -2 -2 0 0 0 -1 -1 -1 -1 0 1 1 0 -1 -2 -2 0 0 -2 -1 -1 -1 0 1 1 -1 -2 -2 -2 0 0 -2 -2 -1 -1 0 1 0 -1 -2 -2 -2 0 -1 -1 -1 -1 0 2 5 4 2 0 -1 -2 0 -1 -2 -1 -1 0 4 9 6 2 0 -2 -3 0 -1 -2 -1 -1 0 3 8 6 2 0 -1 -2 0 -1 -1 -1 -1 0 5 13 11 4 1 -1 -2 -2 -1 -1 -1 -1 2 15 28 18 6 1 -1 -3 -3 -2 -1 -1 0 3 17 33 20 6 1 -1 -2 -2 -1 -1 -1 0 1 11 26 20 7 1 -1 -2 -3 -1 -1 -1 0 6 36 61 35 9 1 -1 -3 -3 -1 -1 -1 0 9 48 76 35 9 2 -1 -2 -3 -1 -1 -1 0 4 19 36 27 10 2 -1 -2 -3 -1 -1 -1 0 11 53 87 51 13 2 -1 -2 -3 -1 -1 -1 1 14 64100 48 10 2 -1 -2 -3 -1 -1 -1 0 3 13 26 24 10 2 -1 -2 -2 -1 -1 -1 0 8 32 58 41 12 2 -1 -2 -3 -1 -1 -1 1 10 41 68 37 8 1 -1 -2 -3 -1 -1 -1 0 1 3 9 11 5 1 -1 -2 -2 -1 -1 -1 0 2 8 18 16 5 0 -1 -2 -2 -1 -1 -1 0 3 13 24 14 3 0 -1 -2 -2 -1 -1 -1 -1 0 0 2 3 1 -1 -2 -2 0 -1 -1 -1 -1 0 1 4 4 1 -1 -2 -3 0 -2 -1 -1 -1 0 3 5 3 0 -1 -2 -2 0 0 -1 -1 -1 -1 -1 0 0 -1 -2 -2 -2 0 0 -1 -1 -1 -1 0 0 0 -1 -2 -2 -2 0 0 -1 -1 -1 -1 0 0 0 -1 -2 -2 -2 0 0 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 0 0 0 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 0 0 0 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 0 0 0 0 0 -1 -1 -1 -1 -2 -2 -2 0 0 0 0 0 0 -1 -1 -1 -1 -2 -2 -2 0 0 0 0 0 0 -2 -1 -2 -1 -1 -2 -2 0 0 0 0 0 0 -1 -1 -1 -1 -1 -1 -2 0 0 0 0 0 0 0 0 -1 -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 0 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 -1 -1 0 1 4 4 2 1 -1 -2 0 -1 -1 0 0 0 0 1 2 2 1 0 -1 0 0 0 0 0 0 0 0 1 1 1 0 0 0 -1 -1 -1 0 1 6 14 11 5 1 -1 -2 -2 -1 -1 0 0 0 1 3 4 3 1 0 -1 -1 0 0 0 0 0 0 1 2 2 1 0 0 0 -1 -1 -1 0 4 17 29 16 5 1 -1 -2 -2 -1 0 0 0 1 3 5 5 2 1 0 -1 -1 0 0 0 0 1 1 1 2 1 0 0 0 -1 -1 -1 -1 0 6 29 43 18 5 1 -1 -2 -2 -1 0 0 0 2 6 8 5 2 0 0 -1 -1 0 0 0 0 1 1 1 2 1 0 0 0 0 -1 -1 -1 0 5 22 33 14 3 0 -1 -2 -2 -1 -1 0 0 2 7 9 4 1 0 -1 -1 -1 0 0 0 0 1 1 1 1 1 0 0 0 0 -1 -1 -1 0 2 9 14 6 1 0 -1 -2 -2 -1 -1 0 0 1 4 4 2 1 0 -1 -1 -1 0 0 0 0 1 1 1 1 0 0 0 0 0 -1 -1 -1 -1 0 2 4 1 0 -1 -1 -2 0 -1 -1 0 0 0 1 1 1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 -1 0 0 0 0 -1 -1 -2 -2 0 0 -1 -1 0 0 0 0 0 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 0 0 0 0 -1 0 0 0 0 -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 -1 -1 -1 -1 -1 -1 -1 0 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21495 REFLECTION INTENSITIES INTEGRATED ****************************************************************************** PROCESSING OF IMAGES 462 ... 512 ****************************************************************************** USING 4 PROCESSORS *** DEFINITION OF SYMBOLS *** IER = ERROR CODE AFTER ACCESSING DATA IMAGE 0: NO ERROR -1: CANNOT OPEN OR READ IMAGE FILE -3: WRONG DATA FORMAT SCALE = SCALING FACTOR FOR THIS DATA IMAGE NBKG = NUMBER OF BACKGROUND PIXELS ON DATA IMAGE NOVL = NUMBER OF OVERLOADED REFLECTIONS ON DATA IMAGE NEWALD = NUMBER OF REFLECTIONS CLOSE TO THE EWALD SPHERE NSTRONG = NUMBER OF STRONG REFLECTIONS ON DATA IMAGE NREJ = NUMBER OF UNEXPECTED REFLECTIONS SIGMAB = BEAM_DIVERGENCE_E.S.D.=SIGMAB SIGMAR = REFLECTING_RANGE_E.S.D.=SIGMAR (MOSAICITY) IMAGE IER SCALE NBKG NOVL NEWALD NSTRONG NREJ SIGMAB SIGMAR 462 0 1.260 5583607 0 5620 788 6 0.04662 0.23039 463 0 1.248 5584233 0 5679 788 4 0.04681 0.23388 464 0 1.259 5583659 0 5698 792 4 0.04659 0.24842 465 0 1.248 5585393 0 5639 773 3 0.04617 0.24569 466 0 1.253 5585365 0 5640 768 6 0.04718 0.24715 467 0 1.255 5579067 0 5634 864 2 0.04801 0.29312 468 0 1.245 5585208 0 5631 792 3 0.04621 0.25830 469 0 1.257 5584541 0 5647 790 2 0.04774 0.25975 470 0 1.248 5587930 0 5715 738 2 0.04680 0.24297 471 0 1.243 5584777 0 5691 792 3 0.04711 0.25203 472 0 1.251 5588313 0 5679 741 4 0.04675 0.24253 473 0 1.240 5588293 0 5668 751 3 0.04632 0.24619 474 0 1.246 5588306 0 5618 753 2 0.04685 0.24711 475 0 1.255 5586898 0 5606 778 2 0.04734 0.26624 476 0 1.241 5591295 0 5579 725 7 0.04682 0.23376 477 0 1.246 5589984 0 5567 736 7 0.04634 0.25479 478 0 1.253 5592388 0 5566 709 10 0.04548 0.24741 479 0 1.236 5590898 0 5560 724 3 0.04647 0.27535 480 0 1.240 5592511 0 5559 705 2 0.04673 0.27388 481 0 1.249 5591465 0 5523 705 1 0.04702 0.28676 482 0 1.236 5590125 0 5574 734 1 0.04656 0.27927 483 0 1.247 5589109 0 5588 733 2 0.04674 0.26807 484 0 1.244 5583340 0 5586 795 5 0.04728 0.27910 485 0 1.233 5584152 0 5556 779 7 0.04692 0.26176 486 0 1.251 5586006 0 5567 759 6 0.04783 0.25619 487 0 1.234 5584230 0 5617 777 3 0.04807 0.25859 488 0 1.232 5581251 0 5643 807 4 0.04803 0.26190 489 0 1.238 5585686 0 5661 756 9 0.04728 0.23516 490 0 1.235 5585911 0 5666 752 3 0.04771 0.25275 491 0 1.239 5584366 0 5673 800 2 0.04637 0.25807 492 0 1.241 5586972 0 5673 747 2 0.04764 0.24799 493 0 1.231 5587564 0 5656 758 8 0.04714 0.24409 494 0 1.248 5585795 0 5656 779 5 0.04807 0.24882 495 0 1.236 5585020 0 5596 782 8 0.04867 0.25544 496 0 1.242 5589343 0 5581 746 12 0.04752 0.22934 497 0 1.251 5588236 0 5576 768 9 0.04746 0.24294 498 0 1.232 5581877 0 5594 830 1 0.04884 0.29695 499 0 1.234 5589889 0 5549 726 2 0.04749 0.26413 500 0 1.237 5590660 0 5518 712 1 0.04736 0.26176 501 0 1.223 5590273 0 5546 717 4 0.04842 0.26354 502 0 1.233 5590258 0 5560 735 5 0.04701 0.26353 503 0 1.236 5588023 0 5507 751 3 0.04739 0.27083 504 0 1.231 5584287 0 5548 788 0 0.04842 0.27455 505 0 1.229 5582750 0 5569 812 2 0.04892 0.26975 506 0 1.238 5583757 0 5635 794 6 0.04789 0.25551 507 0 1.230 5583159 0 5636 812 8 0.04769 0.25005 508 0 1.238 5584064 0 5652 798 4 0.04809 0.26983 509 0 1.238 5587844 0 5700 737 5 0.04745 0.24493 510 0 1.227 5583646 0 5680 794 7 0.04876 0.26040 511 0 1.235 5584085 0 5716 782 5 0.04867 0.26335 512 0 1.234 5586047 0 5669 788 5 0.04691 0.25949 5635 OUT OF 5699 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.87 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.22 SPACE GROUP NUMBER 75 UNIT CELL PARAMETERS 74.016 74.016 109.900 90.000 90.000 90.000 REC. CELL PARAMETERS 0.013511 0.013511 0.009099 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS -8.754 15.907 -71.754 COORDINATES OF UNIT CELL B-AXIS -13.156 70.755 17.291 COORDINATES OF UNIT CELL C-AXIS 107.366 21.973 -8.227 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION 0.016 -0.036 0.048 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.159 LAB COORDINATES OF ROTATION AXIS 0.999987 -0.002728 0.004401 DIRECT BEAM COORDINATES (REC. ANGSTROEM) -0.003043 -0.000551 0.896189 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1229.17 1252.50 DETECTOR ORIGIN (PIXELS) AT 1234.59 1253.48 CRYSTAL TO DETECTOR DISTANCE (mm) 274.89 LAB COORDINATES OF DETECTOR X-AXIS 1.000000 0.000000 0.000000 LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 STANDARD DEVIATIONS OF BEAM DIVERGENCE AND REFLECTING RANGE OBTAINED FROM 5635 REFLECTION PROFILES AT 9 POSITIONS ON THE DETECTOR SURFACE. POSITION NUMBER 1 2 3 4 5 6 7 8 9 X-COORDINATE (pixel) 1231.0 2148.9 1880.1 1231.0 582.0 313.1 581.9 1231.0 1880.0 Y-COORDINATE (pixel) 1263.0 1263.0 1928.9 2204.8 1928.9 1263.0 597.1 321.2 597.0 NUMBER 1148 351 585 750 525 328 596 771 519 SIGMAB (degree) 0.054 0.056 0.056 0.057 0.058 0.056 0.055 0.058 0.058 SIGMAR (degree) 0.151 0.136 0.133 0.151 0.164 0.159 0.125 0.123 0.134 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 5635 STRONG REFLECTIONS ***** 0 0 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 -1 0 0 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 -1 -1 0 0 -1 -1 -1 -1 0 1 1 1 0 -1 -1 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 2 2 1 0 0 -1 0 0 -1 -1 -1 0 1 3 3 1 0 -1 -1 0 0 0 0 0 0 0 2 2 1 0 0 -1 0 0 0 0 0 0 1 3 3 2 1 0 -1 -1 -1 -1 0 0 0 2 6 6 3 1 -1 -2 -2 0 0 0 0 0 0 2 3 2 1 0 -1 0 0 0 0 0 0 1 3 4 3 1 0 -1 -1 -1 -1 0 0 0 3 9 10 4 1 0 -1 -2 0 0 0 0 0 0 2 2 1 0 0 0 -1 0 0 0 0 0 1 3 4 3 1 0 -1 -1 0 0 0 0 1 4 11 10 5 2 0 -1 -2 0 0 0 0 0 0 1 2 1 0 0 0 -1 0 0 0 0 0 1 2 3 2 1 0 -1 -1 0 0 0 0 1 4 7 8 4 2 0 -1 -2 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 1 2 1 1 0 -1 -1 -1 0 0 0 0 1 3 5 3 1 0 -1 -2 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 1 1 1 0 -1 -1 0 -1 0 0 0 0 0 1 2 1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 -1 0 0 -1 -1 -1 -1 0 0 0 0 0 0 -2 -2 -1 -1 -1 -2 -2 0 0 0 0 0 0 -2 -2 -2 -2 -2 -2 -3 0 0 0 0 0 0 -2 -2 -2 -2 -2 -2 -2 0 0 0 0 -1 -1 -2 -1 -1 -1 0 -1 -2 -2 0 0 0 -2 -2 -2 -2 -2 -1 -1 -2 -3 -3 0 0 0 -2 -2 -2 -2 -1 -1 -1 -2 -3 -3 0 0 0 -1 -1 -1 -1 0 2 1 0 -1 -2 -2 0 0 -2 -2 -2 -1 0 2 1 -1 -2 -2 -2 0 0 -2 -2 -2 -1 0 2 1 -1 -2 -2 -2 0 -1 -1 -1 -1 0 2 6 5 2 0 -1 -2 0 -1 -2 -1 -1 0 5 11 8 2 0 -2 -3 0 -2 -2 -1 -1 0 4 12 9 3 0 -2 -3 0 -1 -1 -1 -1 0 6 15 12 4 0 -1 -3 -3 -1 -2 -1 -1 3 17 31 21 6 1 -2 -3 -3 -2 -2 -1 0 3 18 37 24 7 1 -1 -2 -3 -1 -1 -1 0 1 13 30 22 7 1 -1 -2 -2 -1 -1 -1 0 8 42 65 38 10 1 -2 -3 -3 -2 -1 -1 1 10 44 75 40 10 1 -1 -2 -3 -1 -1 -1 0 4 22 40 30 11 2 -1 -2 -3 -2 -1 -1 1 15 60 94 56 14 2 -1 -3 -3 -2 -2 -1 1 15 57100 53 11 1 -1 -2 -3 -1 -1 -1 0 5 16 29 26 11 2 0 -2 -2 -1 -1 -1 1 12 40 67 47 13 2 -1 -3 -3 -1 -1 -1 1 10 39 72 42 9 0 -2 -3 -3 -1 -1 -1 0 1 4 10 13 6 1 -1 -2 -2 -1 -1 -1 0 3 11 21 19 6 0 -1 -3 -3 -1 -1 -1 0 4 14 27 17 3 0 -2 -3 -3 -1 -1 -1 -1 0 0 2 3 1 -1 -2 -2 0 -1 -1 -1 -1 0 2 4 4 1 -1 -2 -3 0 -1 -1 -1 -1 0 3 6 4 0 -1 -2 -3 0 0 -1 -1 -1 -1 -1 0 0 -1 -2 -2 -2 0 0 -1 -1 -1 -1 -1 0 0 -1 -2 -3 -2 0 0 -1 -1 -1 -1 0 0 0 -1 -2 -2 -2 0 0 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 0 0 0 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 0 0 0 -2 -2 -1 -1 -1 -1 -1 -2 -2 -2 0 0 0 0 0 -1 -1 -1 -2 -2 -2 -2 0 0 0 0 0 0 -2 -2 -2 -2 -2 -2 -2 0 0 0 0 0 0 -2 -2 -1 -1 -2 -2 -2 0 0 0 0 0 0 -2 -1 -1 -1 -1 -2 -1 0 0 0 0 0 0 -1 -1 -1 -1 -1 -1 -1 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 0 0 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 -1 -1 0 1 1 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 1 1 0 0 -1 0 0 0 0 0 0 0 0 1 1 1 0 0 0 -1 -1 -1 -1 0 2 7 6 3 1 -1 -2 0 -1 -1 0 0 0 1 2 3 2 1 0 -1 0 0 0 0 0 0 0 1 2 1 1 0 -1 0 -1 -1 -1 0 1 7 16 12 5 1 -1 -2 -2 0 -1 0 0 1 2 4 4 3 1 0 -1 -1 0 0 0 0 0 1 2 2 1 0 0 -1 0 -1 -1 -1 0 3 14 29 17 5 1 -1 -2 -2 -1 -1 0 0 1 2 5 4 2 0 -1 -1 -1 0 0 0 0 1 1 2 2 1 0 0 -1 -1 -1 -1 -1 0 5 24 44 21 5 0 -1 -2 -2 -1 0 0 0 2 5 8 5 2 0 -1 -1 -1 0 0 0 0 1 1 2 2 1 0 0 -1 -1 -1 -1 -1 0 4 20 35 16 3 0 -1 -2 -2 -1 0 0 0 2 6 9 4 1 0 -1 -1 -1 0 0 0 0 1 1 2 2 1 0 0 -1 -1 -1 -1 -1 0 2 8 16 8 1 -1 -1 -2 -2 0 0 0 0 1 4 6 3 1 0 -1 -1 -1 0 0 0 0 0 1 1 1 1 0 0 -1 -1 -1 -1 -1 -1 0 2 5 3 0 -1 -2 -2 0 -1 -1 -1 0 1 1 2 1 0 0 -1 -1 0 0 0 0 0 0 0 0 1 0 0 0 -1 0 0 -1 -1 -1 0 0 1 0 -1 -1 -2 -2 0 0 -1 -1 0 0 0 0 0 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 0 0 0 -1 -1 0 0 0 -1 -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 -1 -1 -1 -2 -2 0 0 0 0 0 0 0 0 0 -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 21525 REFLECTION INTENSITIES INTEGRATED ****************************************************************************** PROCESSING OF IMAGES 513 ... 563 ****************************************************************************** USING 4 PROCESSORS *** DEFINITION OF SYMBOLS *** IER = ERROR CODE AFTER ACCESSING DATA IMAGE 0: NO ERROR -1: CANNOT OPEN OR READ IMAGE FILE -3: WRONG DATA FORMAT SCALE = SCALING FACTOR FOR THIS DATA IMAGE NBKG = NUMBER OF BACKGROUND PIXELS ON DATA IMAGE NOVL = NUMBER OF OVERLOADED REFLECTIONS ON DATA IMAGE NEWALD = NUMBER OF REFLECTIONS CLOSE TO THE EWALD SPHERE NSTRONG = NUMBER OF STRONG REFLECTIONS ON DATA IMAGE NREJ = NUMBER OF UNEXPECTED REFLECTIONS SIGMAB = BEAM_DIVERGENCE_E.S.D.=SIGMAB SIGMAR = REFLECTING_RANGE_E.S.D.=SIGMAR (MOSAICITY) IMAGE IER SCALE NBKG NOVL NEWALD NSTRONG NREJ SIGMAB SIGMAR 513 0 1.226 5584029 0 5660 798 5 0.04835 0.26464 514 0 1.234 5586361 0 5629 764 6 0.04773 0.24606 515 0 1.234 5586685 0 5608 749 8 0.04764 0.24080 516 0 1.217 5585574 0 5586 756 7 0.04784 0.24952 517 0 1.228 5584440 0 5573 787 9 0.04822 0.27051 518 0 1.234 5588923 0 5595 736 11 0.04713 0.25647 519 0 1.222 5586037 0 5584 769 9 0.04812 0.28276 520 0 1.226 5586068 0 5609 772 8 0.04793 0.28674 521 0 1.229 5588579 0 5636 729 9 0.04883 0.27570 522 0 1.220 5584257 0 5597 774 11 0.04852 0.26970 523 0 1.226 5585828 0 5583 756 13 0.04807 0.25814 524 0 1.221 5583855 0 5573 769 16 0.04879 0.25423 525 0 1.214 5583153 0 5622 787 12 0.04849 0.26530 526 0 1.225 5585278 0 5600 771 18 0.04705 0.23738 527 0 1.228 5584232 0 5615 784 12 0.04785 0.26704 528 0 1.214 5583805 0 5678 790 5 0.04830 0.27690 529 0 1.223 5586174 0 5644 767 5 0.04797 0.27002 530 0 1.224 5584073 0 5619 782 6 0.04815 0.27471 531 0 1.215 5585901 0 5620 782 2 0.04791 0.27280 532 0 1.223 5586159 0 5628 776 5 0.04863 0.26599 533 0 1.222 5586773 0 5612 757 7 0.04850 0.25722 534 0 1.216 5583787 0 5654 795 7 0.04810 0.26559 535 0 1.222 5582842 0 5648 798 6 0.04844 0.26518 536 0 1.215 5583155 0 5633 809 10 0.04876 0.26214 537 0 1.213 5584186 0 5616 785 14 0.04801 0.24455 538 0 1.224 5580415 0 5611 832 5 0.04940 0.28198 539 0 1.208 5581691 0 5591 812 6 0.04867 0.26163 540 0 1.209 5581303 0 5595 818 6 0.04813 0.27225 541 0 1.212 5582724 0 5580 788 7 0.04854 0.26169 542 0 1.216 5585364 0 5599 756 7 0.04817 0.25220 543 0 1.215 5584824 0 5595 755 6 0.04899 0.26229 544 0 1.217 5583901 0 5580 770 9 0.04943 0.26879 545 0 1.211 5587022 0 5554 730 8 0.04869 0.24511 546 0 1.212 5585905 0 5553 761 9 0.04868 0.25262 547 0 1.222 5587368 0 5536 749 12 0.04818 0.25075 548 0 1.206 5584966 0 5541 782 6 0.04911 0.27417 549 0 1.208 5586877 0 5541 751 6 0.04892 0.26049 550 0 1.210 5585634 0 5529 770 6 0.04915 0.27067 551 0 1.197 5587590 0 5558 754 14 0.04831 0.25392 552 0 1.217 5584110 0 5589 780 16 0.04953 0.26072 553 0 1.212 5586074 0 5625 758 18 0.04851 0.24277 554 0 1.198 5585759 0 5612 763 14 0.04862 0.25476 555 0 1.209 5585036 0 5613 781 7 0.04867 0.26914 556 0 1.202 5584586 0 5632 780 8 0.04924 0.26864 557 0 1.210 5584014 0 5618 796 12 0.04913 0.25847 558 0 1.259 5584091 0 5630 774 12 0.04912 0.25144 559 0 1.205 5582124 0 5601 800 10 0.04893 0.25393 560 0 1.202 5579103 0 5593 828 11 0.05005 0.26811 561 0 1.209 5581748 0 5580 795 13 0.04936 0.25415 562 0 1.199 5581016 0 5559 796 5 0.05017 0.28699 563 0 1.208 5585554 0 5539 752 10 0.04796 0.26378 5446 OUT OF 5507 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.91 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.20 SPACE GROUP NUMBER 75 UNIT CELL PARAMETERS 73.995 73.995 109.911 90.000 90.000 90.000 REC. CELL PARAMETERS 0.013514 0.013514 0.009098 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS -8.742 15.889 -71.739 COORDINATES OF UNIT CELL B-AXIS -13.155 70.739 17.271 COORDINATES OF UNIT CELL C-AXIS 107.378 21.975 -8.219 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION 0.016 -0.032 0.060 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.159 LAB COORDINATES OF ROTATION AXIS 0.999987 -0.002728 0.004401 DIRECT BEAM COORDINATES (REC. ANGSTROEM) -0.003043 -0.000551 0.896189 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1229.17 1252.50 DETECTOR ORIGIN (PIXELS) AT 1234.59 1253.48 CRYSTAL TO DETECTOR DISTANCE (mm) 274.89 LAB COORDINATES OF DETECTOR X-AXIS 1.000000 0.000000 0.000000 LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 STANDARD DEVIATIONS OF BEAM DIVERGENCE AND REFLECTING RANGE OBTAINED FROM 5446 REFLECTION PROFILES AT 9 POSITIONS ON THE DETECTOR SURFACE. POSITION NUMBER 1 2 3 4 5 6 7 8 9 X-COORDINATE (pixel) 1231.0 2148.9 1880.1 1231.0 582.0 313.1 581.9 1231.0 1880.0 Y-COORDINATE (pixel) 1263.0 1263.0 1928.9 2204.8 1928.9 1263.0 597.1 321.2 597.0 NUMBER 1118 325 546 715 524 324 584 752 494 SIGMAB (degree) 0.055 0.058 0.057 0.059 0.060 0.057 0.056 0.059 0.059 SIGMAR (degree) 0.153 0.139 0.137 0.156 0.168 0.159 0.125 0.125 0.137 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 5446 STRONG REFLECTIONS ***** 0 0 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 -1 0 0 0 -1 -1 -1 -1 0 1 0 0 -1 -1 0 0 0 -1 -1 -1 -1 0 1 1 0 -1 -2 0 0 0 0 0 0 0 0 1 1 0 0 -1 -1 0 0 -1 -1 -1 0 0 2 2 1 0 -1 -1 0 0 -1 -1 -1 -1 0 2 2 0 -1 -2 -2 0 0 0 0 0 0 1 2 2 1 0 0 -1 0 -1 -1 0 0 0 1 3 3 1 0 -1 -1 0 -1 -1 -1 -1 0 1 4 4 1 0 -1 -2 0 0 0 0 0 0 1 3 2 1 0 0 -1 -1 0 0 0 0 0 1 4 4 2 0 0 -1 -1 -1 -1 -1 -1 0 2 7 7 3 0 -1 -2 -2 0 0 0 0 0 1 3 3 1 0 0 -1 -1 0 0 0 0 0 1 4 5 3 1 0 -1 -1 -1 -1 -1 0 0 3 11 12 5 1 -1 -2 -2 0 0 0 0 0 1 3 3 1 0 0 -1 -1 0 0 0 0 0 1 4 5 3 1 0 -1 -1 0 0 0 0 1 5 13 13 6 1 0 -1 -2 0 0 0 0 0 0 2 3 1 0 0 -1 -1 0 0 0 0 0 1 4 4 2 0 0 -1 -1 0 -1 0 0 2 6 10 10 4 1 0 -1 -2 0 0 0 0 0 0 1 2 1 0 0 -1 -1 0 0 0 0 0 1 2 3 2 0 0 -1 -1 -1 -1 0 0 1 2 5 6 3 1 -1 -1 -1 0 0 0 0 0 0 1 1 1 0 0 -1 0 0 0 0 0 0 0 1 2 1 0 0 -1 0 0 -1 -1 0 0 0 1 3 1 0 -1 -1 0 0 0 0 0 0 0 0 1 0 0 0 -1 0 0 0 0 0 0 0 0 1 0 0 -1 -1 0 0 -1 -1 0 0 0 0 1 0 -1 -2 -2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 -2 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 -1 0 0 0 -1 -1 -1 0 0 0 0 0 0 -1 -1 -1 -1 -1 -1 -1 0 0 0 0 0 0 -2 -2 -2 -1 -1 -2 -2 0 0 0 0 0 0 -2 -2 -2 -1 -2 -2 -2 0 0 0 0 0 0 -2 -2 -2 -2 -2 -3 -3 0 0 0 0 -2 -2 -2 -2 -1 0 0 -1 -2 -3 0 0 0 -2 -2 -2 -2 -1 0 -1 -2 -3 -3 0 0 0 -2 -2 -2 -2 -1 0 -1 -2 -3 -3 0 0 0 -1 -1 -1 -1 0 3 2 0 -1 -2 -3 0 0 -2 -2 -2 -1 1 4 3 0 -2 -3 -3 0 0 -2 -2 -2 -1 0 4 3 0 -2 -3 -2 0 -1 -2 -1 -1 0 4 8 6 2 -1 -2 -3 0 -2 -2 -2 -1 1 7 15 11 3 -1 -2 -3 0 -2 -2 -2 -1 0 6 17 13 3 0 -2 -3 0 -1 -1 -1 -1 1 9 19 14 4 0 -2 -3 -3 -2 -2 -2 -1 5 21 36 25 7 0 -2 -3 -3 -2 -2 -2 -1 4 19 43 29 8 1 -2 -3 -3 -1 -1 -1 0 2 18 36 26 8 1 -1 -3 -3 -2 -2 -1 0 12 47 70 43 11 1 -2 -3 -4 -2 -2 -1 1 11 41 77 47 11 1 -2 -3 -3 -1 -1 -1 0 7 28 48 35 12 2 -1 -3 -3 -2 -2 -1 1 20 65100 59 14 2 -1 -3 -3 -2 -2 -1 1 14 53100 59 12 1 -2 -3 -3 -1 -1 -1 0 7 23 36 30 11 2 -1 -2 -3 -2 -2 -1 1 15 46 75 49 12 1 -1 -3 -4 -2 -2 -1 1 10 39 77 47 9 0 -2 -3 -3 -1 -1 -1 0 2 7 13 16 6 1 -1 -2 -2 -2 -2 -1 0 5 16 26 22 6 0 -2 -3 -3 -1 -2 -1 0 4 16 32 21 4 -1 -2 -3 -3 -1 -1 -1 -1 0 1 3 5 2 -1 -2 -3 0 -2 -1 -1 -1 0 3 6 6 1 -1 -2 -3 0 -2 -2 -1 -1 0 4 8 6 1 -1 -2 -3 0 0 -1 -1 -1 -1 -1 0 1 -1 -2 -3 -3 0 0 -2 -2 -1 -1 0 0 1 -1 -2 -3 -3 0 0 -2 -2 -1 -1 0 1 0 -1 -2 -3 -3 0 0 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 0 0 0 -1 -2 -1 -1 -1 -1 -1 -2 -3 -3 0 0 0 -2 -2 -2 -1 -1 -1 -1 -2 -2 -3 0 0 0 0 0 -1 -1 -1 -1 -2 -2 -2 0 0 0 0 0 0 -1 -2 -1 -2 -2 -2 -2 0 0 0 0 0 0 -1 -2 -2 -1 -2 -2 -2 0 0 0 0 0 0 -1 -2 -1 -1 -1 -2 -2 0 0 0 0 0 0 -1 -1 -1 -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 -1 -2 -2 -1 -1 0 0 -1 -2 -2 0 0 0 -1 -1 -1 -1 0 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 -1 0 0 0 -2 -1 -1 -1 0 3 2 1 0 -2 -2 0 0 -1 -1 -1 0 0 1 2 1 0 0 -1 0 0 0 0 0 0 0 1 1 1 0 0 0 0 -1 -1 -1 -1 0 3 9 8 3 0 -1 -2 0 -1 -1 -1 0 0 1 3 4 2 1 -1 -1 0 -1 0 0 0 0 0 2 2 1 0 0 -1 0 -2 -1 -1 0 1 7 17 13 5 1 -1 -2 -2 -1 -1 0 0 0 2 5 5 2 0 -1 -1 -1 -1 0 0 0 0 1 2 3 1 0 -1 -1 -1 -1 -1 -1 0 3 13 30 20 5 0 -1 -2 -3 0 -1 -1 0 1 2 6 5 2 0 -1 -1 -1 0 0 0 0 0 1 3 3 1 0 -1 -1 -1 -1 -1 -1 0 4 22 45 26 5 0 -2 -2 -3 -1 -1 0 0 1 4 8 5 2 0 -1 -1 -2 0 0 0 0 0 1 3 3 1 0 0 -1 -1 -2 -1 -1 0 4 20 40 20 3 -1 -2 -2 -3 -1 -1 -1 0 2 6 11 5 1 0 -1 -1 -2 0 0 0 0 1 1 3 2 1 0 -1 -1 -1 -1 -1 -1 0 2 10 20 11 2 -1 -2 -2 -2 -1 -1 -1 0 1 4 8 4 1 0 -1 -1 -1 0 0 0 0 0 1 2 2 1 0 -1 -1 -1 -1 -1 -1 -1 0 3 7 4 1 -1 -2 -2 0 -1 -1 0 0 0 2 3 2 0 0 -1 -1 0 0 0 0 0 0 1 1 1 1 0 0 -1 0 0 -1 -1 -1 0 0 1 1 -1 -1 -2 -2 0 0 -1 -1 0 0 0 1 1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 0 0 0 -1 -1 -1 0 0 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 -1 -1 -1 -1 -2 0 0 0 0 0 0 0 -1 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21397 REFLECTION INTENSITIES INTEGRATED ****************************************************************************** PROCESSING OF IMAGES 564 ... 614 ****************************************************************************** USING 4 PROCESSORS *** DEFINITION OF SYMBOLS *** IER = ERROR CODE AFTER ACCESSING DATA IMAGE 0: NO ERROR -1: CANNOT OPEN OR READ IMAGE FILE -3: WRONG DATA FORMAT SCALE = SCALING FACTOR FOR THIS DATA IMAGE NBKG = NUMBER OF BACKGROUND PIXELS ON DATA IMAGE NOVL = NUMBER OF OVERLOADED REFLECTIONS ON DATA IMAGE NEWALD = NUMBER OF REFLECTIONS CLOSE TO THE EWALD SPHERE NSTRONG = NUMBER OF STRONG REFLECTIONS ON DATA IMAGE NREJ = NUMBER OF UNEXPECTED REFLECTIONS SIGMAB = BEAM_DIVERGENCE_E.S.D.=SIGMAB SIGMAR = REFLECTING_RANGE_E.S.D.=SIGMAR (MOSAICITY) IMAGE IER SCALE NBKG NOVL NEWALD NSTRONG NREJ SIGMAB SIGMAR 564 0 1.202 5587176 0 5560 737 9 0.04832 0.26639 565 0 1.197 5587718 0 5556 736 10 0.04838 0.27582 566 0 1.204 5589322 0 5550 701 9 0.04843 0.27409 567 0 1.199 5590195 0 5576 695 8 0.04888 0.28910 568 0 1.192 5589081 0 5552 711 12 0.04892 0.27673 569 0 1.205 5586984 0 5569 740 9 0.04867 0.28340 570 0 1.196 5583699 0 5539 790 9 0.04990 0.28341 571 0 1.187 5583401 0 5525 796 9 0.04924 0.29162 572 0 1.198 5582675 0 5536 790 4 0.04939 0.30488 573 0 1.197 5582042 0 5555 803 8 0.04972 0.29051 574 0 1.192 5580584 0 5539 807 8 0.05082 0.30253 575 0 1.203 5583030 0 5602 782 14 0.04947 0.26309 576 0 1.197 5583930 0 5604 782 8 0.04918 0.27640 577 0 1.188 5582905 0 5568 783 3 0.04988 0.28586 578 0 1.191 5580143 0 5563 811 7 0.05107 0.28773 579 0 1.200 5580954 0 5589 813 9 0.04985 0.27664 580 0 1.187 5583526 0 5625 788 14 0.04993 0.26774 581 0 1.194 5583887 0 5587 774 18 0.04989 0.25321 582 0 1.189 5581614 0 5609 805 13 0.05081 0.28278 583 0 1.181 5582618 0 5612 800 9 0.05011 0.28674 584 0 1.190 5585459 0 5644 778 9 0.04882 0.27325 585 0 1.181 5586472 0 5666 775 13 0.04887 0.27116 586 0 1.181 5587149 0 5626 754 12 0.04903 0.26289 587 0 1.188 5585783 0 5620 789 17 0.04954 0.25856 588 0 1.183 5586504 0 5642 773 22 0.04835 0.24142 589 0 1.176 5587453 0 5624 771 21 0.04854 0.24894 590 0 1.187 5588486 0 5589 766 20 0.04746 0.25723 591 0 1.181 5588954 0 5569 754 12 0.04902 0.28145 592 0 1.177 5588787 0 5591 756 10 0.04915 0.28197 593 0 1.183 5590444 0 5578 723 12 0.04921 0.28675 594 0 1.181 5589722 0 5551 726 9 0.04982 0.29964 595 0 1.177 5590786 0 5544 708 11 0.04977 0.28466 596 0 1.181 5589124 0 5523 720 12 0.05072 0.29603 597 0 1.184 5587437 0 5558 751 11 0.05050 0.28178 598 0 1.171 5587205 0 5559 735 17 0.05016 0.25898 599 0 1.177 5585609 0 5553 765 22 0.05004 0.26198 600 0 1.176 5586189 0 5548 762 13 0.04942 0.27658 601 0 1.170 5585470 0 5560 759 14 0.04921 0.27293 602 0 1.183 5584017 0 5579 778 17 0.05032 0.27861 603 0 1.164 5583179 0 5600 776 20 0.05110 0.27573 604 0 1.172 5582793 0 5600 780 22 0.05069 0.26494 605 0 1.177 5582475 0 5604 775 19 0.05136 0.26444 606 0 1.166 5582912 0 5600 761 14 0.05233 0.27052 607 0 1.162 5585421 0 5608 737 17 0.05073 0.25486 608 0 1.171 5585983 0 5598 749 19 0.04897 0.25801 609 0 1.165 5585141 0 5629 774 10 0.05007 0.29518 610 0 1.161 5582866 0 5622 793 11 0.05036 0.28975 611 0 1.177 5580238 0 5667 823 11 0.05209 0.30100 612 0 1.165 5578783 0 5652 833 17 0.05190 0.29077 613 0 1.166 5576576 0 5667 854 13 0.05332 0.29739 614 0 1.174 5577254 0 5667 866 12 0.05188 0.30030 5420 OUT OF 5481 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.99 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.23 SPACE GROUP NUMBER 75 UNIT CELL PARAMETERS 73.972 73.972 109.929 90.000 90.000 90.000 REC. CELL PARAMETERS 0.013519 0.013519 0.009097 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS -8.739 15.888 -71.715 COORDINATES OF UNIT CELL B-AXIS -13.138 70.719 17.268 COORDINATES OF UNIT CELL C-AXIS 107.399 21.960 -8.222 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION 0.007 -0.030 0.057 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.159 LAB COORDINATES OF ROTATION AXIS 0.999987 -0.002728 0.004401 DIRECT BEAM COORDINATES (REC. ANGSTROEM) -0.003043 -0.000551 0.896189 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1229.17 1252.50 DETECTOR ORIGIN (PIXELS) AT 1234.59 1253.48 CRYSTAL TO DETECTOR DISTANCE (mm) 274.89 LAB COORDINATES OF DETECTOR X-AXIS 1.000000 0.000000 0.000000 LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 STANDARD DEVIATIONS OF BEAM DIVERGENCE AND REFLECTING RANGE OBTAINED FROM 5420 REFLECTION PROFILES AT 9 POSITIONS ON THE DETECTOR SURFACE. POSITION NUMBER 1 2 3 4 5 6 7 8 9 X-COORDINATE (pixel) 1231.0 2148.9 1880.1 1231.0 582.0 313.1 581.9 1231.0 1880.0 Y-COORDINATE (pixel) 1263.0 1263.0 1928.9 2204.8 1928.9 1263.0 597.1 321.2 597.0 NUMBER 1114 335 533 691 489 323 593 746 504 SIGMAB (degree) 0.056 0.059 0.058 0.059 0.060 0.058 0.057 0.060 0.060 SIGMAR (degree) 0.158 0.139 0.141 0.163 0.173 0.160 0.123 0.131 0.141 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 5420 STRONG REFLECTIONS ***** 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 -1 0 0 0 -1 0 0 0 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 -1 -1 0 1 1 0 0 -1 0 0 0 0 -1 -1 -1 0 1 1 0 -1 -1 0 0 0 -1 -1 -1 -1 0 1 1 0 -1 -2 0 0 0 -1 -1 -1 0 1 2 2 1 0 -1 -1 0 0 -1 -1 0 0 0 2 2 1 0 -1 -1 0 0 -1 -1 -1 -1 0 3 2 1 -1 -2 -2 0 0 -1 -1 0 0 1 3 2 1 0 -1 -1 0 -1 -1 0 0 0 1 3 3 1 0 -1 -1 0 -1 -1 -1 -1 0 1 5 4 1 0 -1 -2 0 -1 0 0 0 0 2 3 3 1 0 0 -1 -1 -1 -1 0 0 0 2 4 4 2 0 0 -1 -2 -1 -1 -1 0 0 3 8 7 3 0 -1 -2 -3 0 0 0 0 0 1 4 3 1 0 0 -1 -2 0 -1 0 0 0 2 5 5 2 1 0 -1 -2 -1 -1 -1 0 0 4 13 12 5 1 -1 -2 -2 0 0 0 0 0 1 4 4 1 0 0 -1 -1 -1 0 0 0 0 2 6 6 2 0 0 -1 -2 -1 -1 -1 0 1 7 15 13 5 1 0 -2 -2 -1 0 0 0 0 1 4 4 1 0 -1 -1 -1 0 0 0 0 0 2 5 6 2 0 0 -1 -1 -1 -1 0 0 2 8 12 10 4 1 -1 -2 -2 0 0 0 0 0 1 2 3 1 0 0 -1 -1 0 0 0 0 0 1 3 4 2 0 0 -1 -1 -1 -1 -1 0 1 3 6 7 3 0 -1 -2 -2 0 0 0 0 0 0 2 2 1 0 -1 -1 0 0 0 0 0 0 0 2 3 1 0 -1 -1 0 0 -1 -1 0 0 1 2 3 1 0 -1 -2 0 0 0 0 0 0 0 1 1 0 0 -1 -1 0 0 0 0 0 0 0 1 1 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 1 0 -1 -1 -2 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 -2 -2 -2 -1 -1 -2 -3 0 0 0 0 0 0 -2 -2 -2 -1 -2 -3 -3 0 0 0 0 0 0 -2 -2 -2 -1 -2 -2 -3 0 0 0 0 -2 -2 -2 -2 -1 0 0 -1 -2 -3 0 0 0 -2 -3 -2 -2 -1 0 0 -2 -3 -3 0 0 0 -3 -2 -2 -2 -1 1 0 -2 -3 -3 0 0 0 -2 -2 -2 -1 1 4 2 0 -1 -2 -3 0 0 -2 -2 -2 -1 1 5 4 0 -2 -3 -3 0 0 -3 -2 -2 -1 1 7 5 0 -2 -3 -3 0 -2 -2 -2 -1 0 5 10 7 2 -1 -2 -3 0 -3 -2 -2 -1 2 9 17 13 3 -1 -2 -3 0 -2 -2 -2 -1 0 7 19 15 4 0 -2 -3 0 -2 -2 -1 -1 2 12 23 16 4 0 -2 -3 -3 -2 -2 -2 -1 7 23 37 26 7 0 -2 -3 -3 -2 -2 -2 -1 4 17 40 30 9 1 -2 -3 -4 -1 -1 -1 -1 4 24 41 28 8 0 -2 -3 -3 -2 -2 -2 0 15 48 69 43 11 1 -2 -3 -3 -2 -2 -2 0 9 33 69 48 12 1 -2 -3 -4 -1 -1 -1 0 11 37 54 37 12 1 -1 -3 -3 -2 -2 -2 2 21 64100 59 14 1 -2 -3 -4 -2 -2 -1 1 10 43 91 59 12 1 -2 -3 -3 -1 -1 -1 1 12 31 41 32 11 2 -1 -3 -3 -2 -2 -1 2 15 48 79 49 12 1 -2 -3 -4 -2 -2 -1 0 7 34 73 47 9 0 -2 -3 -3 -1 -1 -1 0 4 10 15 17 6 0 -2 -3 -2 -2 -2 -2 0 6 18 30 22 6 0 -2 -3 -3 -2 -2 -1 -1 3 15 32 22 4 -1 -2 -3 -3 -2 -1 -1 -1 0 1 4 6 2 -1 -2 -3 0 -2 -2 -1 -1 1 4 7 6 1 -1 -2 -3 0 -2 -2 -1 -1 0 4 9 7 1 -1 -3 -3 0 0 -1 -1 -1 -1 -1 0 1 -1 -2 -2 -2 0 0 -2 -2 -2 -1 0 1 1 -1 -2 -3 -3 0 0 -2 -2 -1 -1 0 1 1 -1 -2 -3 -3 0 0 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 0 0 0 -2 -2 -2 -1 -1 -1 -1 -2 -3 -3 0 0 0 -2 -2 -1 -1 -1 -1 -1 -2 -2 -3 0 0 0 0 0 -1 -1 -1 -1 -2 -2 -2 0 0 0 0 0 0 -2 -2 -1 -2 -2 -2 -2 0 0 0 0 0 0 -2 -2 -1 -1 -2 -2 -2 0 0 0 0 0 0 -1 -1 -1 -1 -1 -2 -2 0 0 0 0 0 0 -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -2 -2 -2 -1 -1 0 0 -1 -1 -2 0 0 0 -1 -1 -1 -1 0 0 1 0 0 -1 0 0 0 0 0 -1 0 0 0 1 0 0 0 0 0 0 -2 -2 -1 -1 1 4 3 1 -1 -2 -2 0 0 -1 -1 -1 0 0 2 2 1 0 -1 -1 0 0 -1 0 0 0 0 1 2 1 0 -1 -1 0 -1 -2 -1 -1 0 3 9 8 3 0 -2 -2 0 -1 -1 -1 -1 0 1 3 4 2 0 -1 -1 0 0 0 0 0 0 1 2 3 1 0 -1 -1 0 -2 -1 -1 -1 1 6 17 14 5 0 -2 -2 -2 -1 -1 -1 0 0 2 5 4 2 0 -1 -1 -2 -1 -1 0 0 0 1 3 3 1 0 -1 -1 -1 -1 -1 -1 0 2 11 30 23 6 0 -2 -3 -3 -1 -1 -1 0 0 3 6 5 2 0 -1 -1 -2 -1 0 0 0 0 1 4 4 1 0 -1 -1 -1 -1 -1 -1 0 3 18 44 29 6 0 -2 -2 -3 -1 -1 -1 0 1 4 9 6 2 0 -1 -1 -2 0 0 0 0 0 1 4 3 1 0 -1 -1 -1 -1 -1 -1 0 3 18 38 24 4 0 -2 -2 -3 -1 -1 -1 0 1 5 11 7 2 0 -1 -1 -2 0 0 0 0 0 1 4 3 1 0 -1 -1 -1 -2 -1 -1 -1 2 9 20 13 2 -1 -2 -3 -2 -1 -1 0 0 1 4 9 5 1 0 -1 -1 -1 0 0 0 0 0 1 3 3 1 0 0 -1 -1 -2 -1 -1 -1 0 3 7 6 1 -1 -2 -2 0 -1 -1 -1 0 0 2 4 3 1 0 -1 -1 0 -1 0 0 0 0 1 2 2 1 0 0 -1 0 0 -1 -1 -1 0 0 2 1 0 -1 -2 -2 0 0 -1 -1 0 0 0 1 1 0 -1 -1 -1 0 0 0 0 0 0 0 0 1 0 0 -1 -1 0 0 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 0 0 0 -1 -1 -1 0 0 0 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 -1 -1 -1 -1 -1 -1 -1 0 0 0 0 0 0 -1 -1 -1 -1 -1 -1 -1 0 0 0 0 0 0 -1 -1 0 0 0 0 0 0 0 0 21412 REFLECTION INTENSITIES INTEGRATED ****************************************************************************** PROCESSING OF IMAGES 615 ... 665 ****************************************************************************** USING 4 PROCESSORS *** DEFINITION OF SYMBOLS *** IER = ERROR CODE AFTER ACCESSING DATA IMAGE 0: NO ERROR -1: CANNOT OPEN OR READ IMAGE FILE -3: WRONG DATA FORMAT SCALE = SCALING FACTOR FOR THIS DATA IMAGE NBKG = NUMBER OF BACKGROUND PIXELS ON DATA IMAGE NOVL = NUMBER OF OVERLOADED REFLECTIONS ON DATA IMAGE NEWALD = NUMBER OF REFLECTIONS CLOSE TO THE EWALD SPHERE NSTRONG = NUMBER OF STRONG REFLECTIONS ON DATA IMAGE NREJ = NUMBER OF UNEXPECTED REFLECTIONS SIGMAB = BEAM_DIVERGENCE_E.S.D.=SIGMAB SIGMAR = REFLECTING_RANGE_E.S.D.=SIGMAR (MOSAICITY) IMAGE IER SCALE NBKG NOVL NEWALD NSTRONG NREJ SIGMAB SIGMAR 615 0 1.158 5577231 0 5700 846 17 0.05282 0.28828 616 0 1.161 5576408 0 5674 853 20 0.05346 0.29825 617 0 1.166 5575501 0 5677 849 23 0.05384 0.28794 618 0 1.158 5579019 0 5679 823 19 0.05133 0.28526 619 0 1.161 5578768 0 5679 815 13 0.05230 0.29199 620 0 1.162 5578173 0 5657 821 19 0.05208 0.26738 621 0 1.158 5578620 0 5606 833 22 0.05071 0.26675 622 0 1.150 5578267 0 5621 838 17 0.05085 0.27604 623 0 1.163 5578852 0 5674 829 21 0.05159 0.27099 624 0 1.149 5582465 0 5618 824 17 0.04964 0.27206 625 0 1.155 5583945 0 5543 796 15 0.05000 0.27876 626 0 1.162 5586645 0 5556 770 13 0.05000 0.28504 627 0 1.155 5589194 0 5572 723 19 0.04944 0.26307 628 0 1.149 5585621 0 5551 741 19 0.05100 0.27540 629 0 1.161 5585832 0 5574 755 11 0.05116 0.30261 630 0 1.150 5588248 0 5548 738 15 0.05099 0.29327 631 0 1.148 5588092 0 5567 712 9 0.05227 0.30691 632 0 1.154 5589911 0 5565 697 10 0.05190 0.28758 633 0 1.142 5585719 0 5599 728 9 0.05330 0.30285 634 0 1.152 5585065 0 5565 749 11 0.05295 0.29136 635 0 1.140 5581561 0 5602 755 8 0.05403 0.30560 636 0 1.147 5583616 0 5588 783 10 0.05123 0.28916 637 0 1.143 5582865 0 5562 770 13 0.05238 0.29308 638 0 1.139 5584526 0 5588 762 18 0.05159 0.26465 639 0 1.140 5582625 0 5606 786 18 0.05226 0.27467 640 0 1.148 5584102 0 5627 761 18 0.05122 0.26740 641 0 1.131 5582972 0 5634 752 13 0.05276 0.27505 642 0 1.142 5583055 0 5643 758 13 0.05189 0.27614 643 0 1.137 5581981 0 5670 770 20 0.05238 0.26541 644 0 1.131 5582463 0 5677 755 20 0.05271 0.26698 645 0 1.140 5582414 0 5653 772 9 0.05279 0.29741 646 0 1.143 5581235 0 5653 794 12 0.05267 0.29004 647 0 1.134 5579021 0 5654 814 12 0.05329 0.30213 648 0 1.137 5582050 0 5660 793 14 0.05172 0.28422 649 0 1.137 5580334 0 5627 804 14 0.05258 0.28358 650 0 1.132 5578542 0 5633 820 17 0.05301 0.28462 651 0 1.132 5579890 0 5654 825 20 0.05142 0.27595 652 0 1.136 5579049 0 5665 841 19 0.05123 0.28999 653 0 1.118 5579815 0 5625 811 16 0.05207 0.28862 654 0 1.135 5576855 0 5630 832 19 0.05386 0.28947 655 0 1.121 5578922 0 5648 824 13 0.05281 0.28694 656 0 1.127 5577650 0 5653 824 17 0.05323 0.27195 657 0 1.136 5578754 0 5660 815 19 0.05251 0.27143 658 0 1.122 5580213 0 5640 815 21 0.05315 0.26624 659 0 1.126 5578579 0 5650 832 27 0.05302 0.26021 660 0 1.133 5580224 0 5656 819 24 0.05182 0.25708 661 0 1.120 5581161 0 5632 794 21 0.05250 0.26271 662 0 1.124 5581887 0 5682 792 24 0.05265 0.25673 663 0 1.135 5583521 0 5662 774 20 0.05172 0.25730 664 0 1.119 5582933 0 5659 781 18 0.05234 0.26110 665 0 1.118 5583036 0 5660 797 27 0.05130 0.24891 5403 OUT OF 5460 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.99 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.21 SPACE GROUP NUMBER 75 UNIT CELL PARAMETERS 73.951 73.951 109.945 90.000 90.000 90.000 REC. CELL PARAMETERS 0.013523 0.013523 0.009095 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS -8.720 15.859 -71.702 COORDINATES OF UNIT CELL B-AXIS -13.144 70.703 17.236 COORDINATES OF UNIT CELL C-AXIS 107.415 21.968 -8.204 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION 0.012 -0.022 0.079 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.159 LAB COORDINATES OF ROTATION AXIS 0.999987 -0.002728 0.004401 DIRECT BEAM COORDINATES (REC. ANGSTROEM) -0.003043 -0.000551 0.896189 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1229.17 1252.50 DETECTOR ORIGIN (PIXELS) AT 1234.59 1253.48 CRYSTAL TO DETECTOR DISTANCE (mm) 274.89 LAB COORDINATES OF DETECTOR X-AXIS 1.000000 0.000000 0.000000 LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 STANDARD DEVIATIONS OF BEAM DIVERGENCE AND REFLECTING RANGE OBTAINED FROM 5403 REFLECTION PROFILES AT 9 POSITIONS ON THE DETECTOR SURFACE. POSITION NUMBER 1 2 3 4 5 6 7 8 9 X-COORDINATE (pixel) 1231.0 2148.9 1880.1 1231.0 582.0 313.1 581.9 1231.0 1880.0 Y-COORDINATE (pixel) 1263.0 1263.0 1928.9 2204.8 1928.9 1263.0 597.1 321.2 597.0 NUMBER 1133 329 514 675 499 335 594 739 506 SIGMAB (degree) 0.057 0.060 0.059 0.060 0.061 0.059 0.058 0.060 0.060 SIGMAR (degree) 0.158 0.142 0.141 0.162 0.171 0.156 0.125 0.135 0.146 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 5403 STRONG REFLECTIONS ***** 0 0 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 0 -1 -1 -1 0 0 -1 -2 0 0 0 0 -1 -1 0 0 0 1 0 0 0 -1 0 0 0 -1 -1 -1 -1 0 1 1 0 -1 -1 0 0 0 -1 -1 -1 -1 0 1 1 0 -1 -2 0 0 0 -1 0 0 0 1 1 1 0 0 -1 -1 0 0 -1 -1 -1 0 1 2 1 0 0 -1 -1 0 0 -1 -1 -1 -1 1 3 2 1 -1 -2 -2 0 0 -1 0 0 0 1 2 2 1 0 -1 -1 0 -1 -1 -1 0 0 1 3 2 1 0 -1 -1 0 -1 -1 -1 -1 0 2 5 4 1 0 -1 -2 0 0 0 0 0 0 2 3 2 1 0 -1 -1 -1 -1 -1 0 0 0 2 4 4 2 0 -1 -1 -1 -1 -1 -1 0 0 3 9 8 3 0 -1 -2 -2 0 -1 0 0 0 2 4 3 1 0 -1 -1 -1 0 0 0 0 0 2 5 5 2 0 -1 -1 -1 -1 -1 -1 0 1 5 14 14 5 1 -1 -2 -2 0 0 0 0 0 1 4 3 1 0 0 -1 -1 0 0 0 0 0 2 6 6 2 0 -1 -1 -1 -1 -1 -1 0 1 8 18 15 5 0 -1 -2 -2 -1 0 0 0 0 1 4 4 1 0 -1 -1 -1 0 0 0 0 0 2 6 6 2 0 -1 -1 -1 -1 -1 -1 0 2 9 14 12 4 0 -1 -2 -2 0 0 0 0 0 1 3 3 1 0 -1 -1 -1 0 0 0 0 0 1 4 4 2 0 -1 -1 -1 -1 -1 -1 0 2 4 7 8 3 0 -1 -2 -2 0 0 0 0 0 0 2 2 1 0 -1 -1 0 0 -1 -1 0 0 1 2 3 1 0 -1 -1 0 -1 -1 -1 0 0 1 3 4 1 0 -1 -2 0 0 0 0 0 0 0 1 1 0 0 -1 -1 0 0 0 0 0 0 0 1 1 0 -1 -1 -1 0 0 -1 -1 0 0 0 1 1 0 -1 -2 -2 0 0 -1 0 0 0 0 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 -2 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 0 -1 -1 -1 -1 -1 -1 -1 0 0 0 0 0 0 -2 -2 -2 -1 -1 -2 -2 0 0 0 0 0 0 -3 -3 -2 -1 -2 -3 -3 0 0 0 0 0 0 -3 -2 -2 -1 -1 -3 -3 0 0 0 0 -2 -2 -2 -2 -1 1 0 -1 -2 -3 0 0 0 -2 -3 -3 -2 -1 1 1 -2 -3 -3 0 0 0 -2 -3 -2 -2 -1 2 1 -1 -3 -3 0 0 0 -2 -2 -1 -1 2 5 3 0 -2 -3 -3 0 0 -3 -3 -2 -1 3 8 6 0 -2 -3 -3 0 0 -2 -2 -2 -1 2 8 7 1 -2 -3 -3 0 -2 -2 -2 -1 1 6 12 9 2 -1 -2 -3 0 -2 -2 -2 -1 2 11 20 15 4 -1 -3 -4 0 -2 -2 -2 -1 0 7 20 17 5 0 -3 -3 0 -2 -2 -1 -1 2 15 26 19 5 0 -2 -3 -3 -3 -2 -2 -1 8 25 40 29 8 0 -2 -3 -3 -2 -2 -2 -1 4 17 40 33 10 1 -2 -3 -3 -2 -2 -1 0 5 27 46 32 9 0 -2 -3 -3 -2 -2 -2 1 16 48 72 46 12 1 -2 -4 -4 -2 -2 -1 0 8 31 68 52 14 1 -3 -4 -4 -1 -2 -1 1 12 42 60 41 12 1 -1 -3 -3 -2 -2 -1 2 19 62100 59 15 1 -2 -3 -4 -2 -2 -1 0 9 40 89 61 14 1 -3 -4 -4 -1 -1 -1 1 14 36 45 33 11 1 -1 -2 -3 -2 -2 -1 1 14 48 79 47 11 1 -2 -3 -4 -2 -2 -1 0 6 33 73 48 10 0 -3 -4 -3 -1 -1 -1 0 6 14 18 18 6 0 -2 -2 -3 -2 -2 -2 0 6 22 33 22 6 -1 -2 -3 -3 -2 -2 -2 -1 3 16 35 23 5 -1 -2 -3 -3 -1 -1 -1 -1 1 3 5 6 2 -1 -2 -3 0 -2 -2 -1 -1 1 5 8 7 1 -2 -3 -3 0 -2 -2 -1 -1 1 5 11 8 2 -1 -2 -3 0 0 -2 -1 -1 -1 0 1 1 -1 -2 -3 -3 0 0 -2 -2 -1 -1 0 1 1 -1 -2 -3 -3 0 0 -2 -1 -1 -1 0 2 1 -1 -2 -3 -3 0 0 -1 -1 -1 -1 -1 -1 -1 -1 -2 -3 0 0 0 -2 -2 -1 -1 -1 -1 -1 -2 -2 -3 0 0 0 -2 -2 -2 -1 -1 -1 -1 -2 -2 -2 0 0 0 0 0 -1 -1 -1 -1 -1 -2 -2 0 0 0 0 0 0 -2 -1 -1 -1 -2 -2 -2 0 0 0 0 0 0 -2 -2 -1 -1 -1 -2 -2 0 0 0 0 0 0 -2 -1 -1 0 0 -1 -2 0 0 0 0 0 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 -2 -2 -2 -1 -1 1 1 0 -1 -2 0 0 0 -1 -1 -1 0 0 1 1 0 0 -1 0 0 0 0 0 0 0 0 1 1 0 0 -1 0 0 0 -2 -2 -1 -1 1 4 4 1 -1 -2 -2 0 0 -1 -1 -1 0 0 2 2 1 0 -1 -1 0 0 0 0 0 0 0 1 2 1 0 -1 -1 0 -1 -2 -1 -1 0 3 9 8 2 0 -2 -3 0 -1 -1 -1 0 0 1 3 3 1 0 -1 -2 0 -1 -1 -1 0 0 1 3 2 1 0 -1 -1 0 -1 -1 -1 -1 1 6 15 13 4 0 -2 -2 -3 -1 -1 -1 0 0 2 5 4 2 0 -1 -2 -1 0 -1 0 0 0 1 3 3 1 0 -1 -1 -1 -1 -1 -1 0 2 10 25 21 5 0 -2 -3 -3 -1 -1 -1 0 0 3 6 5 2 0 -1 -2 -2 -1 -1 0 0 0 1 4 3 1 0 -1 -1 -1 -1 -1 -1 0 3 16 39 29 6 0 -2 -3 -3 -1 -1 0 0 1 4 8 6 2 0 -1 -2 -2 -1 -1 0 0 0 2 5 3 1 0 -1 -1 -1 -1 -1 -1 0 3 17 38 26 5 0 -2 -3 -2 -1 -1 0 0 1 5 11 6 2 0 -1 -2 -2 -1 0 0 0 0 2 5 3 1 0 -1 -1 -1 -1 -1 -1 0 2 10 21 15 3 0 -2 -2 -2 -1 -1 0 0 1 4 9 5 1 0 -1 -2 -1 -1 0 0 0 0 1 4 3 1 0 -1 -1 -1 -1 -1 -1 -1 0 4 9 7 1 -1 -2 -2 0 -1 -1 -1 0 0 2 5 3 1 0 -1 -2 0 -1 0 0 0 0 1 3 2 1 0 -1 -1 0 0 -1 -1 -1 0 0 2 2 0 -1 -2 -2 0 0 -1 -1 -1 0 1 2 1 0 -1 -1 -1 0 0 -1 0 0 0 0 1 1 0 0 -1 -1 0 0 -2 -1 -1 -1 -1 0 0 -1 -1 -2 0 0 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 -1 -1 -1 -1 -2 0 0 0 0 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21558 REFLECTION INTENSITIES INTEGRATED ****************************************************************************** PROCESSING OF IMAGES 666 ... 716 ****************************************************************************** USING 4 PROCESSORS *** DEFINITION OF SYMBOLS *** IER = ERROR CODE AFTER ACCESSING DATA IMAGE 0: NO ERROR -1: CANNOT OPEN OR READ IMAGE FILE -3: WRONG DATA FORMAT SCALE = SCALING FACTOR FOR THIS DATA IMAGE NBKG = NUMBER OF BACKGROUND PIXELS ON DATA IMAGE NOVL = NUMBER OF OVERLOADED REFLECTIONS ON DATA IMAGE NEWALD = NUMBER OF REFLECTIONS CLOSE TO THE EWALD SPHERE NSTRONG = NUMBER OF STRONG REFLECTIONS ON DATA IMAGE NREJ = NUMBER OF UNEXPECTED REFLECTIONS SIGMAB = BEAM_DIVERGENCE_E.S.D.=SIGMAB SIGMAR = REFLECTING_RANGE_E.S.D.=SIGMAR (MOSAICITY) IMAGE IER SCALE NBKG NOVL NEWALD NSTRONG NREJ SIGMAB SIGMAR 666 0 1.126 5583663 0 5599 800 18 0.05096 0.26703 667 0 1.114 5584067 0 5599 771 10 0.05201 0.28304 668 0 1.116 5585579 0 5566 757 14 0.05240 0.28493 669 0 1.119 5588055 0 5575 729 15 0.05196 0.28814 670 0 1.113 5589778 0 5565 711 21 0.05058 0.26813 671 0 1.110 5590392 0 5512 702 23 0.05158 0.26867 672 0 1.114 5590261 0 5511 707 16 0.05065 0.27349 673 0 1.114 5592319 0 5538 684 18 0.05112 0.27054 674 0 1.107 5592154 0 5542 680 19 0.05230 0.27437 675 0 1.113 5591371 0 5556 696 15 0.05225 0.28924 676 0 1.108 5589697 0 5527 713 15 0.05272 0.29343 677 0 1.102 5591523 0 5488 685 18 0.05243 0.27648 678 0 1.113 5589951 0 5507 723 16 0.05164 0.28794 679 0 1.106 5588834 0 5520 711 18 0.05415 0.29496 680 0 1.104 5588407 0 5551 720 15 0.05343 0.29417 681 0 1.109 5590706 0 5527 716 18 0.05188 0.28868 682 0 1.111 5590296 0 5543 711 21 0.05358 0.27910 683 0 1.104 5588664 0 5572 715 21 0.05343 0.29344 684 0 1.105 5589456 0 5583 721 23 0.05223 0.27728 685 0 1.107 5588881 0 5547 725 12 0.05298 0.31562 686 0 1.095 5590178 0 5574 716 14 0.05173 0.30073 687 0 1.102 5589087 0 5586 702 16 0.05366 0.29485 688 0 1.104 5590333 0 5556 709 17 0.05162 0.28543 689 0 1.094 5588491 0 5560 730 9 0.05276 0.29800 690 0 1.098 5588270 0 5559 729 13 0.05145 0.28544 691 0 1.102 5587824 0 5569 721 19 0.05274 0.27526 692 0 1.099 5586270 0 5555 727 22 0.05482 0.27801 693 0 1.094 5585303 0 5551 761 14 0.05289 0.29190 694 0 1.105 5585605 0 5559 767 14 0.05193 0.28932 695 0 1.099 5586314 0 5591 742 15 0.05315 0.27830 696 0 1.090 5584965 0 5575 746 13 0.05362 0.27132 697 0 1.101 5584881 0 5573 760 21 0.05350 0.26633 698 0 1.081 5585331 0 5587 765 19 0.05217 0.27423 699 0 1.093 5585188 0 5578 747 21 0.05358 0.26350 700 0 1.093 5586102 0 5532 747 17 0.05300 0.27842 701 0 1.083 5586007 0 5495 767 21 0.05132 0.27255 702 0 1.091 5586753 0 5579 744 22 0.05209 0.27047 703 0 1.087 5586528 0 5565 755 12 0.05256 0.28755 704 0 1.082 5585899 0 5643 755 22 0.05309 0.27863 705 0 1.087 5584266 0 5619 774 24 0.05267 0.27556 706 0 1.084 5585069 0 5600 769 22 0.05241 0.27683 707 0 1.077 5585591 0 5583 770 18 0.05192 0.28567 708 0 1.078 5587241 0 5595 741 17 0.05268 0.29875 709 0 1.083 5589196 0 5643 720 20 0.05245 0.29333 710 0 1.073 5588398 0 5676 733 21 0.05339 0.28456 711 0 1.084 5588487 0 5645 739 25 0.05199 0.27532 712 0 1.079 5589201 0 5641 732 15 0.05323 0.30618 713 0 1.075 5587138 0 5655 745 13 0.05442 0.30216 714 0 1.081 5589146 0 5655 729 16 0.05160 0.27760 715 0 1.075 5587083 0 5637 726 13 0.05546 0.29826 716 0 1.075 5587982 0 5630 736 16 0.05142 0.26798 5199 OUT OF 5255 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 1.03 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.21 SPACE GROUP NUMBER 75 UNIT CELL PARAMETERS 73.928 73.928 109.966 90.000 90.000 90.000 REC. CELL PARAMETERS 0.013527 0.013527 0.009094 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS -8.707 15.859 -71.680 COORDINATES OF UNIT CELL B-AXIS -13.143 70.679 17.234 COORDINATES OF UNIT CELL C-AXIS 107.436 21.975 -8.189 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION 0.014 -0.015 0.077 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.159 LAB COORDINATES OF ROTATION AXIS 0.999987 -0.002728 0.004401 DIRECT BEAM COORDINATES (REC. ANGSTROEM) -0.003043 -0.000551 0.896189 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1229.17 1252.50 DETECTOR ORIGIN (PIXELS) AT 1234.59 1253.48 CRYSTAL TO DETECTOR DISTANCE (mm) 274.89 LAB COORDINATES OF DETECTOR X-AXIS 1.000000 0.000000 0.000000 LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 STANDARD DEVIATIONS OF BEAM DIVERGENCE AND REFLECTING RANGE OBTAINED FROM 5199 REFLECTION PROFILES AT 9 POSITIONS ON THE DETECTOR SURFACE. POSITION NUMBER 1 2 3 4 5 6 7 8 9 X-COORDINATE (pixel) 1231.0 2148.9 1880.1 1231.0 582.0 313.1 581.9 1231.0 1880.0 Y-COORDINATE (pixel) 1263.0 1263.0 1928.9 2204.8 1928.9 1263.0 597.1 321.2 597.0 NUMBER 1089 325 496 609 439 312 582 754 509 SIGMAB (degree) 0.057 0.059 0.059 0.059 0.060 0.059 0.058 0.060 0.060 SIGMAR (degree) 0.158 0.141 0.140 0.162 0.171 0.152 0.126 0.140 0.149 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 5199 STRONG REFLECTIONS ***** 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 0 -1 -1 0 0 0 -1 -2 0 0 0 0 -1 -1 0 0 0 1 0 0 0 -1 0 0 0 0 -1 -1 -1 0 1 0 0 -1 -1 0 0 0 -1 -1 -1 -1 0 1 1 -1 -1 -2 0 0 0 -1 -1 0 0 1 1 1 0 0 -1 -1 0 0 -1 -1 -1 0 1 2 1 0 0 -1 -1 0 0 -1 -1 -1 -1 1 3 2 0 -1 -2 -2 0 0 0 0 0 0 1 2 1 0 0 -1 -1 0 0 -1 -1 0 0 1 3 2 1 0 -1 -1 0 -1 -1 -1 -1 0 2 5 4 1 -1 -2 -2 0 0 0 0 0 0 1 3 2 1 0 -1 -1 -1 0 -1 -1 0 0 2 4 3 1 0 -1 -1 -1 -1 -1 -1 0 0 4 9 8 3 0 -1 -2 -2 0 0 0 0 0 2 4 3 1 0 -1 -1 -1 -1 -1 0 0 1 2 5 4 1 0 -1 -1 -2 -1 -1 -1 0 1 6 15 14 4 0 -1 -2 -2 -1 0 0 0 0 2 4 3 1 0 -1 -1 -1 -1 -1 -1 0 0 3 7 6 2 0 -1 -1 -1 -1 -1 0 0 2 10 20 16 4 0 -1 -2 -2 -1 0 0 0 0 2 5 3 1 0 -1 -1 -1 -1 -1 0 0 0 3 6 6 2 0 -1 -1 -1 -1 -1 -1 0 3 12 17 12 4 0 -1 -2 -2 -1 0 0 0 0 1 4 3 1 0 0 -1 -1 -1 0 0 0 0 2 4 4 1 0 -1 -1 -1 -1 -1 -1 0 3 6 8 8 3 0 -1 -2 -2 -1 0 0 0 0 1 3 2 1 0 -1 -1 0 -1 -1 -1 0 0 1 3 3 1 0 -1 -1 0 -1 -1 -1 0 1 2 3 4 1 0 -2 -2 0 0 -1 0 0 0 0 2 1 0 0 -1 -1 0 0 -1 -1 0 0 0 1 1 0 0 -1 -1 0 0 -1 -1 -1 0 0 1 1 0 -1 -2 -2 0 0 0 -1 0 0 0 1 0 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 -1 -1 0 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 -2 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 -1 -1 -1 -1 -1 -1 -2 0 0 0 0 0 0 -2 -2 -2 0 -1 -2 -3 0 0 0 0 0 0 -3 -3 -2 -1 -1 -3 -3 0 0 0 0 0 0 -3 -3 -2 -1 -1 -2 -3 0 0 0 0 -2 -2 -2 -2 0 1 0 -1 -2 -3 0 0 0 -3 -3 -3 -2 -1 2 1 -2 -3 -4 0 0 0 -2 -3 -3 -2 -1 2 1 -1 -3 -3 0 0 0 -2 -2 -2 0 3 5 3 0 -2 -3 -3 0 0 -3 -3 -2 0 3 8 6 1 -2 -4 -4 0 0 -2 -2 -2 -1 2 8 7 2 -2 -3 -3 0 -2 -2 -2 -1 1 9 14 9 2 -1 -3 -3 0 -3 -3 -2 -2 3 11 19 15 5 -1 -3 -4 0 -2 -2 -2 -2 0 7 17 16 6 -1 -3 -4 0 -2 -2 -2 -1 4 19 29 20 5 -1 -2 -3 -3 -3 -3 -2 0 8 24 37 28 9 0 -3 -4 -4 -2 -2 -2 -1 3 14 34 32 12 1 -3 -4 -3 -2 -2 -2 0 8 32 50 35 9 0 -2 -3 -3 -2 -2 -2 1 14 44 70 47 14 1 -3 -4 -4 -2 -2 -2 0 5 26 60 50 16 1 -3 -4 -4 -2 -2 -1 1 15 48 65 44 12 1 -2 -3 -3 -2 -2 -2 1 16 58100 60 16 1 -3 -4 -4 -2 -2 -2 0 7 34 83 61 16 1 -3 -4 -4 -2 -2 -1 1 16 42 50 34 10 1 -1 -3 -3 -2 -2 -1 1 12 47 81 47 11 1 -2 -3 -3 -2 -2 -1 0 5 30 69 47 11 0 -3 -3 -4 -1 -2 -1 1 8 18 20 16 5 0 -2 -3 -3 -2 -2 -2 0 5 22 34 21 6 -1 -3 -3 -3 -2 -2 -1 -1 3 15 32 22 5 -1 -3 -3 -3 -1 -1 -1 -1 2 4 5 5 1 -1 -2 -3 0 -1 -2 -2 -1 1 6 8 6 1 -2 -3 -3 0 -2 -2 -1 -1 0 5 10 7 1 -1 -3 -3 0 0 -1 -1 -1 -1 0 1 0 -1 -2 -3 -2 0 0 -2 -2 -1 -1 0 1 0 -1 -2 -3 -3 0 0 -2 -1 -1 -1 0 2 1 -1 -2 -3 -3 0 0 -2 -2 -1 -1 -1 -1 -1 -2 -2 -2 0 0 0 -2 -2 -2 -1 -1 -1 -1 -2 -2 -2 0 0 0 -2 -1 -1 -1 -1 -1 -1 -2 -2 -3 0 0 0 0 0 -1 -1 -1 -1 -2 -2 -2 0 0 0 0 0 0 -1 -2 -2 -2 -2 -2 -2 0 0 0 0 0 0 -1 -2 -2 -1 -2 -2 -2 0 0 0 0 0 0 -2 -1 -1 0 0 -1 -1 0 0 0 0 0 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 0 -1 -1 0 0 1 0 0 0 0 0 0 -1 -2 -2 -1 0 1 1 0 -1 -2 0 0 0 -1 -1 -1 -1 0 1 1 0 0 -1 0 0 0 0 0 -1 0 0 1 1 0 0 -1 0 0 0 -1 -1 -1 -1 1 4 4 1 -1 -2 -2 0 0 -1 -1 -1 0 0 2 2 1 0 -1 -1 0 0 -1 0 0 0 0 2 2 1 0 -1 -1 0 -1 -1 -1 -1 0 3 7 7 2 -1 -2 -2 0 -1 -1 -1 0 0 1 3 3 1 0 -1 -1 0 -1 -1 0 0 0 1 3 2 1 0 -1 -1 0 -2 -1 -1 -1 0 5 13 12 3 -1 -2 -2 -3 -1 -1 0 0 0 2 5 3 1 0 -1 -1 -2 -1 -1 0 0 0 1 3 2 1 0 -1 -1 -1 -1 -1 -1 0 1 9 22 20 6 0 -2 -3 -3 -1 -1 0 0 0 3 6 4 1 0 -1 -2 -2 -1 -1 0 0 0 2 4 3 1 0 -1 -1 -1 -1 -1 -1 0 2 14 34 28 8 0 -2 -2 -3 -1 -1 -1 0 1 4 8 5 1 0 -1 -1 -2 -1 0 0 0 1 2 5 3 1 0 -1 -1 -1 -2 -1 -1 0 3 15 34 26 7 0 -2 -2 -2 -1 -1 -1 0 1 4 9 5 1 0 -1 -1 -2 -1 -1 0 0 0 2 5 3 1 0 -1 -1 -1 -1 -1 -1 0 2 9 19 14 4 0 -2 -2 -2 -1 -1 -1 0 1 4 8 5 1 0 -1 -2 -2 -1 -1 0 0 0 1 5 3 1 0 -1 -1 -1 -1 -1 -1 -1 0 3 8 6 1 -1 -2 -2 0 -1 -1 -1 0 0 2 5 3 0 -1 -1 -1 0 -1 -1 0 0 0 1 3 2 1 0 -1 -1 0 0 -1 -1 -1 -1 0 2 2 0 -2 -2 -2 0 0 -1 -1 -1 0 1 2 1 0 -1 -1 -1 0 0 -1 0 0 0 0 2 1 0 0 -1 -1 0 0 -2 -1 -1 -1 -1 0 0 -1 -2 -1 0 0 0 -1 -1 -1 0 0 1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 -1 0 0 0 0 0 0 -1 -1 -1 -1 -1 -1 -1 0 0 0 0 0 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 0 0 0 0 -1 0 0 0 21355 REFLECTION INTENSITIES INTEGRATED ****************************************************************************** PROCESSING OF IMAGES 717 ... 767 ****************************************************************************** USING 4 PROCESSORS *** DEFINITION OF SYMBOLS *** IER = ERROR CODE AFTER ACCESSING DATA IMAGE 0: NO ERROR -1: CANNOT OPEN OR READ IMAGE FILE -3: WRONG DATA FORMAT SCALE = SCALING FACTOR FOR THIS DATA IMAGE NBKG = NUMBER OF BACKGROUND PIXELS ON DATA IMAGE NOVL = NUMBER OF OVERLOADED REFLECTIONS ON DATA IMAGE NEWALD = NUMBER OF REFLECTIONS CLOSE TO THE EWALD SPHERE NSTRONG = NUMBER OF STRONG REFLECTIONS ON DATA IMAGE NREJ = NUMBER OF UNEXPECTED REFLECTIONS SIGMAB = BEAM_DIVERGENCE_E.S.D.=SIGMAB SIGMAR = REFLECTING_RANGE_E.S.D.=SIGMAR (MOSAICITY) IMAGE IER SCALE NBKG NOVL NEWALD NSTRONG NREJ SIGMAB SIGMAR 717 0 1.079 5587418 0 5609 744 6 0.05230 0.29052 718 0 1.070 5587182 0 5615 740 8 0.05233 0.27841 719 0 1.067 5588126 0 5610 737 7 0.05241 0.28159 720 0 1.076 5588439 0 5629 728 6 0.05146 0.27176 721 0 1.057 5587871 0 5624 729 11 0.05315 0.28149 722 0 1.062 5587380 0 5633 728 10 0.05319 0.28693 723 0 1.060 5586784 0 5622 729 11 0.05341 0.29492 724 0 1.057 5584518 0 5618 716 11 0.05625 0.28617 725 0 1.058 5585950 0 5599 764 12 0.05284 0.27260 726 0 1.065 5587842 0 5644 732 14 0.05252 0.26640 727 0 1.055 5589050 0 5657 723 12 0.05214 0.27934 728 0 1.053 5588066 0 5659 717 11 0.05355 0.28508 729 0 1.058 5587954 0 5648 713 12 0.05491 0.29256 730 0 1.059 5589674 0 5679 702 18 0.05407 0.26689 731 0 1.051 5587414 0 5638 719 14 0.05318 0.27171 732 0 1.051 5586222 0 5641 742 21 0.05398 0.26963 733 0 1.055 5586025 0 5670 741 16 0.05302 0.26381 734 0 1.049 5585816 0 5679 737 17 0.05368 0.26021 735 0 1.048 5586434 0 5699 760 20 0.05219 0.25165 736 0 1.049 5586220 0 5712 741 8 0.05328 0.28525 737 0 1.046 5587353 0 5699 767 7 0.05078 0.29117 738 0 1.037 5587805 0 5692 726 10 0.05294 0.27043 739 0 1.051 5587679 0 5673 738 20 0.05276 0.25532 740 0 1.038 5585050 0 5688 772 25 0.05195 0.26158 741 0 1.036 5584171 0 5685 778 30 0.05193 0.24527 742 0 1.041 5585120 0 5653 768 27 0.05172 0.25264 743 0 1.036 5585718 0 5649 765 28 0.05237 0.25448 744 0 1.035 5586510 0 5678 757 22 0.05228 0.26753 745 0 1.036 5588091 0 5657 726 19 0.05240 0.26604 746 0 1.044 5588848 0 5625 726 18 0.05175 0.25841 747 0 1.032 5588064 0 5618 712 15 0.05334 0.25982 748 0 1.038 5588806 0 5643 727 13 0.05080 0.25843 749 0 1.038 5590924 0 5642 728 16 0.05091 0.26246 750 0 1.025 5590229 0 5658 737 14 0.05189 0.27770 751 0 1.032 5588863 0 5679 715 13 0.05469 0.27443 752 0 1.028 5589261 0 5623 723 19 0.05302 0.24868 753 0 1.025 5590510 0 5620 722 18 0.05075 0.24902 754 0 1.026 5591271 0 5618 724 15 0.05133 0.26703 755 0 1.029 5591690 0 5606 711 14 0.05219 0.27633 756 0 1.024 5591621 0 5644 712 19 0.05200 0.26497 757 0 1.020 5590565 0 5643 711 23 0.05357 0.25415 758 0 1.026 5590555 0 5634 711 23 0.05271 0.25724 759 0 1.023 5589105 0 5649 720 32 0.05328 0.24144 760 0 1.019 5586744 0 5622 751 17 0.05373 0.26654 761 0 1.023 5588058 0 5620 724 23 0.05255 0.25319 762 0 1.023 5587283 0 5610 749 17 0.05274 0.26601 763 0 1.014 5586408 0 5614 756 20 0.05283 0.26826 764 0 1.020 5586587 0 5582 731 12 0.05494 0.28689 765 0 1.014 5587815 0 5622 719 17 0.05457 0.27176 766 0 1.008 5587395 0 5617 722 22 0.05474 0.24704 767 0 1.010 5587257 0 5620 738 27 0.05306 0.23972 5155 OUT OF 5186 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 1.03 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.20 SPACE GROUP NUMBER 75 UNIT CELL PARAMETERS 73.905 73.905 109.981 90.000 90.000 90.000 REC. CELL PARAMETERS 0.013531 0.013531 0.009092 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS -8.693 15.846 -71.661 COORDINATES OF UNIT CELL B-AXIS -13.155 70.657 17.220 COORDINATES OF UNIT CELL C-AXIS 107.449 21.996 -8.170 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION 0.025 -0.008 0.085 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.159 LAB COORDINATES OF ROTATION AXIS 0.999987 -0.002728 0.004401 DIRECT BEAM COORDINATES (REC. ANGSTROEM) -0.003043 -0.000551 0.896189 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1229.17 1252.50 DETECTOR ORIGIN (PIXELS) AT 1234.59 1253.48 CRYSTAL TO DETECTOR DISTANCE (mm) 274.89 LAB COORDINATES OF DETECTOR X-AXIS 1.000000 0.000000 0.000000 LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 STANDARD DEVIATIONS OF BEAM DIVERGENCE AND REFLECTING RANGE OBTAINED FROM 5155 REFLECTION PROFILES AT 9 POSITIONS ON THE DETECTOR SURFACE. POSITION NUMBER 1 2 3 4 5 6 7 8 9 X-COORDINATE (pixel) 1231.0 2148.9 1880.1 1231.0 582.0 313.1 581.9 1231.0 1880.0 Y-COORDINATE (pixel) 1263.0 1263.0 1928.9 2204.8 1928.9 1263.0 597.1 321.2 597.0 NUMBER 1097 336 479 577 426 315 577 744 522 SIGMAB (degree) 0.057 0.060 0.060 0.060 0.061 0.060 0.059 0.060 0.060 SIGMAR (degree) 0.158 0.142 0.139 0.160 0.169 0.150 0.129 0.145 0.154 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 5155 STRONG REFLECTIONS ***** 0 0 0 -1 -1 0 1 0 0 -1 0 0 0 0 0 0 -1 -1 0 1 0 -1 -1 0 0 0 0 0 0 -1 -1 0 0 -1 -1 -2 0 0 0 0 -1 0 -1 0 1 1 0 0 -1 -1 0 0 0 -1 -1 -1 0 1 1 1 0 -1 -1 0 0 0 -1 -1 -1 -1 0 1 0 -1 -1 -2 0 0 0 -1 0 0 0 1 1 1 0 0 -1 -1 0 0 -1 -1 -1 0 1 2 1 0 -1 -1 -2 0 0 -1 -1 -1 -1 1 3 2 0 -1 -2 -2 0 -1 -1 0 0 0 2 2 1 0 0 0 -1 0 -1 -1 -1 0 0 2 3 2 1 0 -1 -1 0 -2 -1 -1 -1 0 2 6 4 1 -1 -2 -2 0 0 -1 0 0 0 2 3 2 0 0 -1 -1 -1 -1 -1 -1 0 0 2 4 3 1 0 -1 -1 -1 -1 -1 -1 0 0 5 11 10 3 0 -1 -2 -2 -1 -1 0 0 0 2 4 3 1 0 -1 -1 -1 -1 -1 0 0 1 3 6 5 1 0 -1 -1 -2 -1 -1 -1 0 1 7 18 16 4 0 -1 -2 -2 -1 0 0 0 0 2 5 3 1 0 -1 -1 -1 -1 0 0 0 1 3 7 6 1 0 -1 -1 -1 -1 -1 -1 0 2 13 26 18 4 0 -1 -2 -2 0 0 0 0 0 2 5 3 0 0 -1 -1 -1 -1 0 0 0 0 3 8 5 1 0 -1 -1 -1 -1 -1 -1 0 4 16 22 14 3 0 -1 -2 -2 -1 -1 0 0 0 2 4 2 0 0 0 -1 -1 -1 -1 0 0 0 2 5 4 1 0 -1 -1 -1 -1 -1 -1 0 4 10 11 8 2 0 -1 -2 -2 0 0 0 0 0 1 3 2 0 0 -1 -1 0 -1 -1 -1 0 0 1 3 2 1 0 -1 -1 0 -1 -1 -1 0 1 3 4 3 1 -1 -1 -2 0 0 -1 -1 0 0 1 2 1 0 0 -1 0 0 0 -1 -1 -1 0 0 1 1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 1 1 0 -1 -2 -2 0 0 0 -1 0 0 0 1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 0 0 -1 -1 0 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 -2 0 0 0 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 -1 -1 -1 -1 -1 -1 -1 0 0 0 0 0 0 -2 -2 -1 -1 -1 -2 -2 0 0 0 0 0 0 -3 -3 -2 -1 -1 -3 -3 0 0 0 0 0 0 -3 -3 -2 -1 0 -2 -3 0 0 0 0 -2 -3 -2 -2 0 2 0 -2 -3 -3 0 0 0 -3 -3 -3 -2 0 2 1 -1 -3 -4 0 0 0 -3 -3 -3 -2 0 2 2 -1 -3 -3 0 0 0 -2 -2 -2 0 4 6 4 0 -2 -3 -3 0 0 -3 -3 -2 -1 3 8 7 1 -2 -4 -4 0 0 -2 -2 -2 -1 2 7 7 2 -2 -3 -4 0 -2 -2 -2 -2 2 10 16 10 2 -1 -3 -3 0 -3 -3 -3 -2 2 10 19 16 5 -1 -3 -4 0 -3 -2 -2 -2 0 7 17 17 7 0 -3 -4 0 -2 -2 -2 -1 4 21 33 23 6 -1 -2 -3 -3 -3 -3 -2 -1 7 23 38 30 11 1 -3 -4 -4 -2 -2 -2 -1 2 14 32 31 13 1 -3 -4 -4 -2 -2 -2 0 8 35 56 39 10 0 -2 -3 -3 -3 -2 -2 0 12 43 71 49 16 2 -2 -4 -4 -2 -2 -2 0 5 25 58 49 18 2 -3 -4 -4 -2 -2 -1 0 14 52 74 48 13 1 -2 -3 -3 -2 -2 -2 0 13 56100 61 17 2 -2 -4 -4 -2 -2 -2 0 6 34 80 60 18 2 -2 -4 -4 -2 -2 -1 1 16 48 59 36 10 1 -2 -3 -3 -2 -2 -2 0 10 47 83 47 12 1 -3 -4 -4 -2 -2 -1 0 5 30 67 46 13 1 -3 -4 -4 -2 -2 -2 0 10 24 25 17 5 0 -2 -3 -3 -2 -2 -2 -1 5 24 37 22 6 -1 -3 -4 -3 -2 -2 -1 -1 3 16 33 22 6 0 -3 -4 -3 -2 -2 -1 -1 3 6 7 5 1 -1 -2 -3 0 -2 -2 -2 -1 1 7 10 6 1 -2 -3 -4 0 -2 -2 -1 -1 1 5 11 7 2 -1 -3 -3 0 0 -2 -2 -1 0 0 1 0 -1 -2 -2 -2 0 0 -2 -2 -2 -1 1 1 0 -1 -2 -3 -3 0 0 -2 -2 -1 -1 1 2 1 -1 -2 -3 -3 0 0 -2 -2 -2 -1 -1 -1 -1 -2 -2 -2 0 0 0 -2 -2 -2 -1 -1 -1 -1 -2 -2 -3 0 0 0 -1 -2 -1 -1 -1 -1 -1 -1 -2 -2 0 0 0 0 0 -1 -1 -1 -1 -2 -2 -2 0 0 0 0 0 0 -2 -1 -2 -1 -2 -2 -2 0 0 0 0 0 0 -2 -1 -2 -2 -1 -2 -2 0 0 0 0 0 0 -2 -2 -1 0 0 -1 -1 0 0 0 0 0 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 -1 0 0 0 0 0 -1 0 0 0 0 -1 -1 -1 -1 0 1 1 0 -1 -2 0 0 0 -1 -1 -1 -1 0 1 1 0 0 -1 0 0 0 0 -1 -1 0 0 1 1 0 -1 -1 0 0 0 -2 -1 -1 -1 1 4 3 1 -1 -2 -3 0 0 -1 -1 -1 0 1 2 2 0 0 -1 -1 0 0 -1 -1 0 0 1 2 1 0 0 -1 -1 0 -1 -1 -1 -1 0 3 7 6 2 -1 -2 -3 0 -1 -1 -1 -1 0 1 3 2 1 0 -1 -2 0 -1 -1 0 0 0 1 3 2 0 0 -1 -1 0 -1 -1 -1 -1 1 5 11 10 3 -1 -2 -3 -2 -1 -1 -1 0 0 2 4 3 1 0 -1 -1 -2 0 -1 0 0 0 2 4 2 1 0 -1 -1 -1 -2 -1 -1 0 1 8 19 18 6 0 -2 -2 -3 -1 -1 -1 0 0 3 6 4 1 0 -1 -1 -2 -1 0 0 0 0 2 5 3 1 0 -1 -1 -2 -1 -1 -1 0 2 13 31 25 8 0 -2 -2 -3 -1 -1 -1 0 1 4 8 5 1 0 -1 -1 -1 -1 -1 0 0 0 2 5 3 1 0 -1 -1 -1 -1 -1 -1 0 3 14 31 23 7 0 -2 -2 -2 -1 -1 -1 0 1 4 8 5 1 0 -1 -2 -2 -1 0 0 0 0 2 6 3 1 0 -1 -1 -1 -1 -1 -1 0 1 9 18 14 5 0 -2 -2 -2 -1 -1 -1 0 1 3 7 4 1 0 -1 -1 -1 -1 -1 -1 0 0 2 5 2 1 0 -1 -1 -1 -1 -1 -1 -1 0 4 8 6 2 -1 -2 -2 0 -1 -1 -1 0 0 2 4 3 1 0 -1 -1 0 -1 -1 0 0 0 1 3 2 0 0 -1 -1 0 0 -2 -1 -1 0 1 2 2 0 -1 -2 -2 0 0 -1 -1 -1 0 1 2 1 0 -1 -1 -1 0 0 0 -1 0 0 0 2 1 0 0 -1 -1 0 0 -2 -1 -1 -1 0 0 0 -1 -1 -2 0 0 0 -1 -1 -1 0 0 0 0 0 -1 -1 0 0 0 -1 -1 0 0 0 1 0 0 -1 0 0 0 0 0 0 -1 -2 -1 -1 -1 -1 -2 0 0 0 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 -1 0 0 0 -1 0 0 0 21439 REFLECTION INTENSITIES INTEGRATED ****************************************************************************** PROCESSING OF IMAGES 768 ... 818 ****************************************************************************** USING 4 PROCESSORS *** DEFINITION OF SYMBOLS *** IER = ERROR CODE AFTER ACCESSING DATA IMAGE 0: NO ERROR -1: CANNOT OPEN OR READ IMAGE FILE -3: WRONG DATA FORMAT SCALE = SCALING FACTOR FOR THIS DATA IMAGE NBKG = NUMBER OF BACKGROUND PIXELS ON DATA IMAGE NOVL = NUMBER OF OVERLOADED REFLECTIONS ON DATA IMAGE NEWALD = NUMBER OF REFLECTIONS CLOSE TO THE EWALD SPHERE NSTRONG = NUMBER OF STRONG REFLECTIONS ON DATA IMAGE NREJ = NUMBER OF UNEXPECTED REFLECTIONS SIGMAB = BEAM_DIVERGENCE_E.S.D.=SIGMAB SIGMAR = REFLECTING_RANGE_E.S.D.=SIGMAR (MOSAICITY) IMAGE IER SCALE NBKG NOVL NEWALD NSTRONG NREJ SIGMAB SIGMAR 768 0 1.011 5588877 0 5630 710 22 0.05358 0.25051 769 0 1.009 5588529 0 5611 736 27 0.05252 0.23932 770 0 1.000 5588224 0 5606 738 30 0.05236 0.23427 771 0 1.005 5590217 0 5576 709 29 0.05241 0.22646 772 0 1.004 5590633 0 5572 719 27 0.05247 0.24015 773 0 1.002 5589244 0 5576 752 18 0.05182 0.26551 774 0 1.000 5589784 0 5597 744 22 0.05197 0.26188 775 0 1.003 5589312 0 5601 739 20 0.05296 0.26299 776 0 1.001 5589105 0 5608 722 13 0.05496 0.28124 777 0 0.995 5589710 0 5609 724 15 0.05340 0.26600 778 0 1.002 5589464 0 5626 731 17 0.05255 0.25753 779 0 0.997 5590043 0 5625 727 22 0.05222 0.26314 780 0 0.997 5591124 0 5651 709 20 0.05354 0.26620 781 0 0.998 5591487 0 5646 713 21 0.05157 0.24672 782 0 0.993 5591942 0 5638 704 22 0.05144 0.25549 783 0 0.990 5591252 0 5647 691 14 0.05286 0.26849 784 0 0.996 5590932 0 5637 711 17 0.05164 0.26436 785 0 0.987 5590864 0 5634 697 13 0.05375 0.27518 786 0 0.984 5589537 0 5642 714 16 0.05393 0.25415 787 0 0.987 5589750 0 5671 704 12 0.05450 0.27371 788 0 0.983 5591271 0 5673 702 15 0.05459 0.25301 789 0 0.978 5592514 0 5669 718 19 0.05181 0.25447 790 0 0.982 5591654 0 5657 736 26 0.05162 0.25509 791 0 0.985 5593489 0 5648 691 29 0.05290 0.24439 792 0 0.987 5592298 0 5640 695 21 0.05335 0.26508 793 0 0.975 5592195 0 5635 678 6 0.05433 0.28628 794 0 0.982 5593367 0 5642 694 7 0.05207 0.27625 795 0 0.979 5593080 0 5656 709 8 0.05137 0.28429 796 0 0.979 5593325 0 5658 702 11 0.05189 0.26882 797 0 0.977 5593164 0 5696 685 15 0.05432 0.26850 798 0 0.980 5593664 0 5674 708 14 0.05213 0.28178 799 0 0.976 5594680 0 5695 699 16 0.05178 0.27014 800 0 0.967 5594160 0 5669 667 14 0.05445 0.27535 801 0 0.969 5593295 0 5662 681 16 0.05377 0.25401 802 0 0.968 5592863 0 5633 688 18 0.05422 0.26573 803 0 0.966 5593083 0 5601 696 18 0.05346 0.27364 804 0 0.962 5592850 0 5627 688 22 0.05421 0.26316 805 0 0.968 5593486 0 5659 687 14 0.05374 0.27197 806 0 0.966 5593039 0 5675 698 18 0.05332 0.26389 807 0 0.960 5593074 0 5679 689 10 0.05415 0.27431 808 0 0.962 5593935 0 5674 701 10 0.05236 0.26920 809 0 0.966 5594864 0 5666 664 8 0.05450 0.27038 810 0 0.958 5594874 0 5653 695 12 0.05160 0.25865 811 0 0.958 5594958 0 5662 692 15 0.05166 0.25589 812 0 0.959 5595465 0 5628 676 15 0.05356 0.25990 813 0 0.956 5595729 0 5622 688 16 0.05272 0.25097 814 0 0.954 5596090 0 5621 668 14 0.05290 0.26282 815 0 0.957 5595656 0 5638 695 17 0.05114 0.25377 816 0 0.958 5596243 0 5655 671 14 0.05267 0.26385 817 0 0.954 5595168 0 5623 681 15 0.05223 0.25319 818 0 0.946 5595088 0 5638 698 17 0.05152 0.25930 5004 OUT OF 5033 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 1.01 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.19 SPACE GROUP NUMBER 75 UNIT CELL PARAMETERS 73.877 73.877 109.994 90.000 90.000 90.000 REC. CELL PARAMETERS 0.013536 0.013536 0.009091 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS -8.685 15.824 -71.637 COORDINATES OF UNIT CELL B-AXIS -13.163 70.631 17.198 COORDINATES OF UNIT CELL C-AXIS 107.459 22.014 -8.165 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION 0.033 -0.007 0.098 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.159 LAB COORDINATES OF ROTATION AXIS 0.999987 -0.002728 0.004401 DIRECT BEAM COORDINATES (REC. ANGSTROEM) -0.003043 -0.000551 0.896189 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1229.17 1252.50 DETECTOR ORIGIN (PIXELS) AT 1234.59 1253.48 CRYSTAL TO DETECTOR DISTANCE (mm) 274.89 LAB COORDINATES OF DETECTOR X-AXIS 1.000000 0.000000 0.000000 LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 STANDARD DEVIATIONS OF BEAM DIVERGENCE AND REFLECTING RANGE OBTAINED FROM 5004 REFLECTION PROFILES AT 9 POSITIONS ON THE DETECTOR SURFACE. POSITION NUMBER 1 2 3 4 5 6 7 8 9 X-COORDINATE (pixel) 1231.0 2148.9 1880.1 1231.0 582.0 313.1 581.9 1231.0 1880.0 Y-COORDINATE (pixel) 1263.0 1263.0 1928.9 2204.8 1928.9 1263.0 597.1 321.2 597.0 NUMBER 1080 319 457 548 411 314 566 727 517 SIGMAB (degree) 0.058 0.060 0.061 0.061 0.061 0.060 0.060 0.060 0.060 SIGMAR (degree) 0.156 0.142 0.135 0.155 0.163 0.145 0.128 0.147 0.157 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 5004 STRONG REFLECTIONS ***** 0 0 0 -1 0 1 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 0 -1 -1 0 0 -1 -1 -2 0 0 0 0 -1 -1 -1 0 1 1 0 0 -1 0 0 0 0 -1 -1 -1 0 0 1 1 0 -1 -1 0 0 0 -2 -2 -1 -1 0 1 0 -1 -2 -2 0 0 0 -1 0 0 0 1 1 1 0 0 -1 -1 0 0 -1 -1 -1 0 1 2 1 0 -1 -1 -1 0 0 -2 -1 -1 -1 1 3 2 0 -1 -2 -2 0 0 -1 -1 0 0 2 2 1 0 0 -1 -1 0 -1 -1 -1 -1 0 2 3 2 0 0 -1 -1 0 -1 -1 -1 -1 0 3 6 5 1 -1 -2 -2 0 -1 -1 0 0 0 2 3 2 0 0 -1 -1 -1 -1 -1 0 0 0 3 4 3 1 0 -1 -1 -1 -1 -1 -1 -1 0 5 12 11 3 0 -2 -2 -3 -1 -1 0 0 0 3 4 2 0 0 -1 -1 -1 -1 -1 -1 0 1 4 7 5 1 0 -1 -1 -2 -1 -1 -1 0 1 8 21 18 4 0 -1 -2 -2 -1 -1 -1 0 1 3 5 3 0 -1 -1 -1 -1 -1 -1 -1 0 1 4 8 5 1 0 -1 -1 -2 -2 -1 -1 0 2 13 30 21 4 0 -1 -2 -2 0 -1 -1 0 0 3 5 3 0 0 -1 -1 -1 -1 -1 -1 0 1 4 8 5 1 0 -1 -1 -1 -1 -1 -1 0 3 17 26 15 3 0 -1 -2 -2 -1 -1 0 0 0 2 4 2 0 0 -1 -1 -1 0 -1 0 0 1 3 5 3 1 0 -1 -1 -1 -1 -1 -1 0 3 11 13 8 2 0 -1 -2 -2 -1 -1 0 0 0 2 3 1 0 0 -1 -1 0 -1 -1 -1 0 0 2 3 2 0 -1 -1 -1 0 -2 -1 -1 0 1 4 4 3 1 -1 -2 -2 0 0 0 -1 0 0 1 1 1 0 0 -1 -1 0 0 -1 -1 -1 0 1 1 1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 1 1 0 -1 -2 -2 0 0 -1 -1 -1 0 0 1 0 0 0 -1 0 0 0 -1 -1 -1 0 0 0 0 0 -1 -1 0 0 0 -2 -1 -1 -1 0 0 0 -1 -1 -1 0 0 0 0 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 0 0 -1 -1 -1 -1 -1 -1 -1 0 0 0 0 0 0 -3 -3 -1 -1 -2 -2 -3 0 0 0 0 0 0 -3 -3 -2 0 -1 -3 -4 0 0 0 0 0 0 -3 -2 -2 0 -1 -2 -3 0 0 0 0 -3 -3 -3 -2 1 2 0 -2 -3 -3 0 0 0 -3 -3 -3 -2 0 2 2 -1 -3 -4 0 0 0 -3 -3 -2 -2 0 2 2 -1 -3 -3 0 0 0 -3 -2 -2 0 4 8 4 0 -2 -3 -3 0 0 -3 -3 -3 -1 4 8 8 2 -2 -4 -4 0 0 -3 -3 -2 -1 3 7 7 2 -2 -3 -3 0 -2 -2 -2 -2 2 11 18 13 3 -1 -3 -3 0 -3 -3 -3 -2 2 11 20 17 7 0 -3 -4 0 -2 -3 -2 -2 1 7 16 15 6 -1 -3 -4 0 -2 -2 -2 -1 4 21 37 27 7 -1 -3 -3 -3 -3 -3 -2 -1 6 24 40 32 13 1 -3 -4 -4 -2 -2 -2 -1 2 15 31 28 12 0 -3 -4 -3 -2 -2 -2 -1 7 36 61 45 12 0 -2 -3 -3 -3 -3 -2 0 11 43 73 50 18 2 -3 -4 -4 -2 -2 -2 -1 5 25 56 46 18 2 -3 -4 -4 -2 -2 -2 0 12 51 80 52 14 1 -2 -3 -3 -2 -3 -2 0 13 56100 61 18 2 -3 -4 -5 -2 -2 -2 0 6 34 79 57 19 2 -3 -4 -4 -2 -2 -1 1 15 50 65 38 10 0 -2 -3 -4 -2 -2 -2 0 10 47 82 46 12 1 -3 -4 -4 -2 -2 -1 -1 5 31 68 44 14 1 -3 -4 -4 -2 -2 -1 0 10 27 29 16 4 -1 -2 -3 -4 -2 -2 -2 -1 5 25 39 21 6 -1 -3 -4 -4 -2 -2 -2 -1 3 17 34 22 7 0 -3 -4 -3 -2 -2 -1 -1 3 8 8 5 1 -2 -2 -3 0 -2 -2 -2 -1 1 8 12 6 1 -2 -3 -4 0 -2 -2 -1 -1 1 6 12 8 2 -1 -3 -3 0 0 -2 -2 -1 0 1 1 1 -1 -2 -3 -3 0 0 -2 -2 -1 -1 1 2 0 -1 -2 -3 -3 0 0 -2 -2 -2 -1 1 2 1 -1 -2 -3 -2 0 0 -2 -2 -1 -1 -1 -1 -1 -2 -2 -2 0 0 0 -2 -2 -2 -1 -1 -1 -2 -2 -3 -3 0 0 0 -2 -2 -2 -1 -1 -1 -1 -2 -2 -3 0 0 0 0 0 -2 -1 -1 -2 -1 -2 -2 0 0 0 0 0 0 -2 -1 -1 -2 -2 -3 -2 0 0 0 0 0 0 -2 -2 -2 -2 -2 -2 -2 0 0 0 0 0 0 -1 -1 0 1 0 -1 -1 0 0 0 0 0 0 -1 -1 0 1 0 -1 0 0 0 0 0 0 0 -1 0 0 1 0 0 -1 0 0 0 0 -1 -1 -1 -1 0 1 1 0 -1 -2 0 0 0 -1 -1 -1 0 0 1 1 0 -1 -1 0 0 0 0 -1 0 0 0 1 1 0 0 -1 0 0 0 -1 -1 -1 0 1 3 2 0 -1 -2 -2 0 0 -1 -1 0 0 1 2 1 0 -1 -1 -1 0 0 -1 -1 0 0 1 2 1 0 -1 -1 -1 0 -1 -1 -1 -1 0 3 6 4 1 -1 -2 -2 0 -1 -1 -1 -1 0 2 3 2 1 0 -1 -1 0 -1 -1 -1 0 0 1 3 1 0 0 -1 -1 0 -1 -1 -1 -1 1 5 10 7 2 0 -2 -2 -2 -1 -1 -1 0 0 2 4 3 1 0 -1 -1 -2 -1 -1 0 0 0 2 4 2 1 0 -1 -1 -1 -1 -1 -1 0 1 8 17 12 4 0 -2 -2 -2 -1 -1 -1 0 0 3 6 4 1 0 -1 -1 -1 -1 -1 -1 0 0 2 5 2 1 0 -1 -1 -1 -1 -1 -1 0 2 12 27 18 5 0 -2 -2 -3 -1 -1 -1 0 1 4 8 4 1 0 -1 -1 -1 0 -1 0 0 0 3 5 3 1 0 -1 -1 -1 -1 -1 -1 0 3 14 27 17 5 0 -2 -2 -3 -1 -1 0 0 1 4 8 4 1 0 -1 -1 -2 -1 0 0 0 0 3 6 3 0 0 -1 -1 -1 -2 -1 -1 -1 2 9 17 12 4 0 -2 -2 -2 0 -1 -1 0 0 4 6 3 1 0 -1 -1 -2 -1 0 0 0 0 2 5 2 0 0 -1 -1 -1 -2 -1 -1 -1 1 4 8 5 2 -1 -2 -2 0 -1 -1 -1 0 0 2 4 2 0 0 -1 -1 0 -1 -1 0 0 0 2 3 1 0 0 -1 -1 0 0 -2 -1 -1 0 1 2 2 0 -1 -2 -1 0 0 -1 -1 0 0 1 2 1 0 -1 -1 -1 0 0 -1 0 0 0 1 2 1 0 -1 -1 0 0 0 -2 -1 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 1 0 0 -1 -1 0 0 0 0 0 -1 -1 -1 -1 -1 -1 -1 0 0 0 0 0 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 21465 REFLECTION INTENSITIES INTEGRATED ****************************************************************************** PROCESSING OF IMAGES 819 ... 869 ****************************************************************************** USING 4 PROCESSORS *** DEFINITION OF SYMBOLS *** IER = ERROR CODE AFTER ACCESSING DATA IMAGE 0: NO ERROR -1: CANNOT OPEN OR READ IMAGE FILE -3: WRONG DATA FORMAT SCALE = SCALING FACTOR FOR THIS DATA IMAGE NBKG = NUMBER OF BACKGROUND PIXELS ON DATA IMAGE NOVL = NUMBER OF OVERLOADED REFLECTIONS ON DATA IMAGE NEWALD = NUMBER OF REFLECTIONS CLOSE TO THE EWALD SPHERE NSTRONG = NUMBER OF STRONG REFLECTIONS ON DATA IMAGE NREJ = NUMBER OF UNEXPECTED REFLECTIONS SIGMAB = BEAM_DIVERGENCE_E.S.D.=SIGMAB SIGMAR = REFLECTING_RANGE_E.S.D.=SIGMAR (MOSAICITY) IMAGE IER SCALE NBKG NOVL NEWALD NSTRONG NREJ SIGMAB SIGMAR 819 0 0.944 5596383 0 5629 692 21 0.05144 0.26597 820 0 0.950 5597769 0 5620 670 10 0.05236 0.29378 821 0 0.944 5596611 0 5605 641 12 0.05629 0.30759 822 0 0.941 5597083 0 5598 647 15 0.05532 0.29497 823 0 0.945 5598489 0 5606 650 14 0.05282 0.29010 824 0 0.942 5599727 0 5571 641 9 0.05169 0.29728 825 0 0.938 5599599 0 5605 637 11 0.05253 0.29459 826 0 0.944 5600819 0 5584 600 8 0.05462 0.31091 827 0 0.944 5599926 0 5596 639 13 0.05236 0.28572 828 0 0.940 5598833 0 5557 625 11 0.05441 0.29545 829 0 0.941 5597696 0 5589 667 13 0.05235 0.27799 830 0 0.941 5598374 0 5570 665 14 0.05262 0.27671 831 0 0.941 5599281 0 5575 662 17 0.05116 0.26714 832 0 0.930 5599533 0 5546 646 9 0.05098 0.28868 833 0 0.928 5599315 0 5545 668 10 0.05113 0.28873 834 0 0.935 5600789 0 5570 630 15 0.05258 0.27965 835 0 0.931 5600236 0 5569 644 11 0.05307 0.28296 836 0 0.926 5599729 0 5601 639 18 0.05395 0.27227 837 0 0.931 5600097 0 5598 667 12 0.05080 0.28235 838 0 0.927 5601751 0 5559 629 8 0.05293 0.29589 839 0 0.921 5600863 0 5567 633 10 0.05320 0.28606 840 0 0.926 5600281 0 5554 645 5 0.05143 0.28451 841 0 0.924 5599416 0 5576 626 6 0.05492 0.28790 842 0 0.923 5598723 0 5572 657 15 0.05238 0.27447 843 0 0.917 5598458 0 5519 678 13 0.05077 0.26202 844 0 0.920 5599602 0 5502 625 14 0.05535 0.27785 845 0 0.917 5599370 0 5506 627 17 0.05498 0.27449 846 0 0.912 5600326 0 5524 628 9 0.05232 0.30051 847 0 0.916 5600114 0 5554 649 11 0.05164 0.27613 848 0 0.912 5599117 0 5565 645 11 0.05213 0.28693 849 0 0.907 5600883 0 5540 624 15 0.05264 0.27893 850 0 0.910 5601554 0 5524 624 22 0.05119 0.26458 851 0 0.914 5602493 0 5543 586 21 0.05558 0.28421 852 0 0.906 5601191 0 5567 589 24 0.05665 0.26750 853 0 0.905 5601877 0 5572 602 26 0.05497 0.26455 854 0 0.901 5600932 0 5551 641 17 0.05131 0.28070 855 0 0.905 5601205 0 5517 614 10 0.05405 0.28850 856 0 0.898 5600498 0 5526 641 15 0.05299 0.27645 857 0 0.894 5600896 0 5575 629 17 0.05391 0.26846 858 0 0.897 5599995 0 5591 636 16 0.05451 0.27670 859 0 0.898 5600516 0 5601 634 12 0.05223 0.28012 860 0 0.893 5600526 0 5586 630 10 0.05334 0.27307 861 0 0.895 5599316 0 5582 642 12 0.05250 0.26428 862 0 0.896 5598117 0 5619 663 9 0.05261 0.27386 863 0 0.896 5597407 0 5625 678 11 0.05209 0.25493 864 0 0.890 5597090 0 5607 662 10 0.05345 0.25942 865 0 0.895 5598290 0 5594 667 15 0.05144 0.25295 866 0 0.887 5599363 0 5632 641 18 0.05277 0.26245 867 0 0.885 5599257 0 5628 650 16 0.05052 0.26579 868 0 0.888 5600486 0 5638 635 17 0.05168 0.26654 869 0 0.883 5600566 0 5628 647 13 0.05148 0.27714 4678 OUT OF 4709 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.97 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.19 SPACE GROUP NUMBER 75 UNIT CELL PARAMETERS 73.841 73.841 110.021 90.000 90.000 90.000 REC. CELL PARAMETERS 0.013543 0.013543 0.009089 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS -8.678 15.830 -71.601 COORDINATES OF UNIT CELL B-AXIS -13.146 70.596 17.201 COORDINATES OF UNIT CELL C-AXIS 107.488 22.005 -8.163 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION 0.027 -0.002 0.088 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.159 LAB COORDINATES OF ROTATION AXIS 0.999987 -0.002728 0.004401 DIRECT BEAM COORDINATES (REC. ANGSTROEM) -0.003043 -0.000551 0.896189 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1229.17 1252.50 DETECTOR ORIGIN (PIXELS) AT 1234.59 1253.48 CRYSTAL TO DETECTOR DISTANCE (mm) 274.89 LAB COORDINATES OF DETECTOR X-AXIS 1.000000 0.000000 0.000000 LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 STANDARD DEVIATIONS OF BEAM DIVERGENCE AND REFLECTING RANGE OBTAINED FROM 4678 REFLECTION PROFILES AT 9 POSITIONS ON THE DETECTOR SURFACE. POSITION NUMBER 1 2 3 4 5 6 7 8 9 X-COORDINATE (pixel) 1231.0 2148.9 1880.1 1231.0 582.0 313.1 581.9 1231.0 1880.0 Y-COORDINATE (pixel) 1263.0 1263.0 1928.9 2204.8 1928.9 1263.0 597.1 321.2 597.0 NUMBER 1023 315 436 511 386 292 502 655 489 SIGMAB (degree) 0.057 0.059 0.061 0.062 0.062 0.060 0.060 0.060 0.059 SIGMAR (degree) 0.158 0.145 0.133 0.153 0.162 0.145 0.133 0.155 0.163 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 4678 STRONG REFLECTIONS ***** 0 0 0 -1 0 0 0 0 0 -1 0 0 0 0 0 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 -1 -1 -1 0 -1 -1 -2 0 0 0 0 0 -1 -1 0 1 1 0 0 -1 -1 0 0 0 -1 -1 -1 0 1 1 0 -1 -1 -1 0 0 0 -2 -2 -1 -1 0 1 0 -1 -2 -2 0 0 0 -1 -1 -1 0 1 1 0 0 0 -1 -1 0 0 -1 -1 -1 0 1 2 1 0 -1 -1 -1 0 0 -2 -2 -1 -1 1 3 2 0 -1 -2 -2 0 0 -1 0 0 0 2 2 1 0 -1 -1 -1 0 -1 -1 -1 -1 0 2 3 1 0 -1 -1 -1 0 -2 -2 -1 -1 0 3 8 5 1 -1 -2 -2 0 -1 -1 -1 0 0 2 3 1 0 -1 -1 -1 -1 -1 -1 -1 0 1 3 5 3 0 -1 -1 -1 -1 -2 -1 -1 -1 1 6 16 12 2 -1 -2 -2 -2 -1 -1 0 0 1 3 5 2 0 0 -1 -1 -1 -1 -1 -1 0 1 5 7 4 1 -1 -1 -1 -1 -1 -1 -1 0 2 11 28 21 4 0 -2 -2 -2 -1 -1 0 0 1 4 6 2 0 0 -1 -1 -1 -1 -1 0 0 1 5 9 5 1 0 -1 -1 -1 -1 -1 -1 0 3 19 39 24 4 -1 -1 -2 -2 -1 -1 0 0 1 4 5 2 0 0 -1 -1 -1 -1 -1 -1 0 1 5 8 4 1 0 -1 -1 -1 -1 -1 -1 0 4 23 34 16 2 -1 -2 -2 -2 -1 -1 0 0 1 3 4 1 0 0 -1 -1 -1 -1 -1 -1 0 1 4 6 3 1 0 -1 -1 -2 -1 -1 -1 0 4 16 16 7 1 -1 -1 -2 -2 -1 -1 -1 0 0 2 2 1 0 0 -1 -1 0 -1 -1 -1 0 0 2 3 1 0 -1 -1 -1 0 -1 -1 -1 -1 2 5 5 3 0 -1 -2 -2 0 0 -1 -1 0 0 1 1 0 0 0 -1 -1 0 0 -1 -1 -1 0 1 1 1 0 -1 -1 -1 0 0 -1 -1 -1 0 1 1 0 0 -1 -2 -2 0 0 -1 -1 -1 0 1 1 0 0 0 -1 0 0 0 -1 -1 -1 0 0 0 0 0 -1 -1 0 0 0 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 0 -1 -1 -1 -1 -1 -1 -2 0 0 0 0 0 0 -3 -2 -1 0 -1 -2 -3 0 0 0 0 0 0 -3 -3 -2 -1 -1 -3 -3 0 0 0 0 0 0 -3 -2 -1 0 0 -2 -3 0 0 0 0 -3 -3 -3 -2 1 2 0 -1 -3 -4 0 0 0 -3 -3 -3 -2 0 2 2 -1 -3 -4 0 0 0 -2 -3 -3 -2 0 2 1 -1 -3 -3 0 0 0 -3 -3 -2 0 5 9 5 0 -2 -3 -4 0 0 -3 -3 -3 -1 4 8 7 2 -2 -4 -4 0 0 -3 -2 -2 -1 3 6 6 1 -2 -3 -3 0 -3 -3 -3 -2 1 12 21 14 3 -2 -3 -4 0 -3 -3 -3 -2 2 11 20 17 7 0 -4 -4 0 -2 -2 -2 -2 1 7 14 13 5 -1 -3 -4 0 -3 -2 -2 -2 4 22 40 30 8 -1 -3 -4 -3 -3 -3 -3 -1 6 24 40 31 13 2 -3 -5 -4 -2 -2 -2 -1 3 15 28 25 11 1 -3 -3 -3 -2 -3 -2 -1 7 36 67 49 13 0 -2 -4 -3 -3 -3 -2 -1 10 42 73 51 18 3 -3 -4 -4 -2 -2 -2 -1 5 26 54 42 17 2 -3 -3 -4 -2 -2 -2 0 12 52 88 57 14 1 -2 -3 -4 -3 -2 -2 0 11 56100 62 18 3 -3 -4 -5 -2 -2 -2 0 7 36 80 54 19 3 -2 -3 -4 -2 -2 -2 0 14 51 71 40 9 0 -2 -3 -4 -2 -2 -2 0 10 49 81 45 12 1 -3 -4 -4 -2 -2 -1 0 6 33 68 42 14 2 -2 -3 -4 -2 -2 -2 0 9 28 31 17 4 -1 -3 -3 -3 -2 -2 -2 -1 5 25 38 20 6 -1 -3 -4 -3 -2 -2 -1 -1 3 18 33 20 7 0 -2 -3 -3 -2 -2 -2 -1 3 9 9 5 0 -2 -3 -3 0 -2 -2 -2 -1 1 8 11 6 1 -2 -3 -4 0 -2 -2 -2 -1 1 6 11 7 2 -1 -2 -3 0 0 -2 -2 -1 0 1 1 0 -1 -2 -3 -3 0 0 -2 -2 -1 -1 1 2 0 -1 -3 -3 -3 0 0 -2 -2 -2 -1 1 2 1 0 -2 -3 -3 0 0 -2 -2 -1 -1 -1 -1 -1 -2 -2 -2 0 0 0 -2 -2 -2 -2 -1 -1 -2 -2 -3 -3 0 0 0 -2 -2 -2 -1 -1 -1 -1 -2 -2 -3 0 0 0 0 0 -2 -1 -2 -1 -2 -2 -2 0 0 0 0 0 0 -2 -2 -1 -1 -2 -2 -3 0 0 0 0 0 0 -2 -1 -1 -1 -1 -2 -2 0 0 0 0 0 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 0 0 -1 -1 -1 -1 0 1 0 -1 -1 -2 0 0 0 -1 -1 -1 0 0 1 1 0 -1 -1 0 0 0 0 0 -1 0 1 1 0 0 0 -1 0 0 0 -1 -1 -1 0 2 3 1 0 -1 -2 -2 0 0 -1 -1 0 0 1 2 1 0 0 -1 -1 0 0 -1 0 0 0 1 2 1 0 0 -1 -1 0 -1 -1 -1 -1 0 3 5 3 1 -1 -2 -2 0 -1 -1 -1 0 0 2 3 2 0 0 -1 -1 0 -1 -1 -1 0 0 2 3 1 0 0 -1 -1 0 -1 -1 -1 -1 1 5 9 6 1 -1 -1 -2 -2 -1 -1 -1 0 0 3 4 2 1 0 -1 -1 -1 0 0 0 0 0 2 3 2 1 0 0 -1 -1 -1 -1 -1 0 2 9 17 10 2 -1 -1 -2 -2 -1 -1 -1 0 1 3 6 3 0 0 -1 -1 -1 -1 0 0 0 0 3 4 2 1 0 -1 -1 -1 -1 -1 -1 0 3 14 27 16 4 0 -2 -2 -2 -1 -1 0 0 1 5 8 4 1 0 -1 -1 -1 -1 -1 0 0 0 3 6 2 0 0 -1 -1 -1 -1 -1 -1 0 3 15 27 15 4 0 -1 -2 -2 -1 0 0 0 1 5 8 3 1 0 -1 -1 -1 -1 -1 0 0 0 4 5 2 0 0 0 -1 -1 -2 -1 -1 0 2 10 16 10 3 0 -1 -2 -2 -1 -1 -1 0 1 4 6 2 1 0 -1 -1 -1 -1 -1 0 0 0 3 4 1 0 0 -1 -1 -1 -1 -1 -1 -1 0 4 7 4 1 -1 -1 -2 0 0 -1 -1 0 0 2 3 1 0 0 -1 -1 0 -1 0 -1 0 0 2 3 1 0 0 -1 -1 0 0 -1 -1 -1 0 1 2 1 0 -1 -1 -1 0 0 -1 -1 -1 0 1 1 1 0 0 -1 -1 0 0 -1 0 0 0 1 1 1 0 -1 -1 -1 0 0 -2 -1 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 0 0 0 0 0 -1 0 0 0 -1 -1 -1 0 1 1 0 0 0 0 0 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 0 0 0 0 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 0 -1 -1 0 0 0 0 0 0 0 0 21391 REFLECTION INTENSITIES INTEGRATED ****************************************************************************** PROCESSING OF IMAGES 870 ... 920 ****************************************************************************** USING 4 PROCESSORS *** DEFINITION OF SYMBOLS *** IER = ERROR CODE AFTER ACCESSING DATA IMAGE 0: NO ERROR -1: CANNOT OPEN OR READ IMAGE FILE -3: WRONG DATA FORMAT SCALE = SCALING FACTOR FOR THIS DATA IMAGE NBKG = NUMBER OF BACKGROUND PIXELS ON DATA IMAGE NOVL = NUMBER OF OVERLOADED REFLECTIONS ON DATA IMAGE NEWALD = NUMBER OF REFLECTIONS CLOSE TO THE EWALD SPHERE NSTRONG = NUMBER OF STRONG REFLECTIONS ON DATA IMAGE NREJ = NUMBER OF UNEXPECTED REFLECTIONS SIGMAB = BEAM_DIVERGENCE_E.S.D.=SIGMAB SIGMAR = REFLECTING_RANGE_E.S.D.=SIGMAR (MOSAICITY) IMAGE IER SCALE NBKG NOVL NEWALD NSTRONG NREJ SIGMAB SIGMAR 870 0 0.879 5598242 0 5651 655 11 0.05448 0.26919 871 0 0.877 5599405 0 5665 660 14 0.05119 0.25724 872 0 0.879 5599394 0 5672 665 18 0.05061 0.25511 873 0 0.874 5599378 0 5670 639 14 0.05332 0.25536 874 0 0.873 5600032 0 5696 644 15 0.05271 0.25760 875 0 0.874 5600397 0 5659 651 15 0.05182 0.26060 876 0 0.877 5601203 0 5659 635 9 0.05236 0.27830 877 0 0.873 5602485 0 5677 612 5 0.05441 0.29783 878 0 0.869 5601756 0 5654 621 7 0.05362 0.29243 879 0 0.873 5603373 0 5660 611 9 0.05306 0.28138 880 0 0.866 5601878 0 5665 606 10 0.05646 0.28711 881 0 0.867 5601168 0 5645 632 9 0.05351 0.29777 882 0 0.868 5601340 0 5659 635 8 0.05233 0.29396 883 0 0.867 5600752 0 5616 629 8 0.05237 0.27240 884 0 0.862 5599907 0 5607 643 13 0.05211 0.25330 885 0 0.860 5601609 0 5596 607 12 0.05407 0.25291 886 0 0.862 5602474 0 5564 633 20 0.05010 0.23476 887 0 0.856 5602324 0 5566 622 17 0.05213 0.24925 888 0 0.853 5603042 0 5541 620 9 0.05212 0.26413 889 0 0.856 5603572 0 5525 628 15 0.05074 0.24976 890 0 0.853 5605693 0 5486 588 13 0.05121 0.26038 891 0 0.853 5607691 0 5511 572 11 0.05202 0.25449 892 0 0.849 5608014 0 5549 572 13 0.05233 0.26559 893 0 0.854 5608207 0 5526 564 13 0.05377 0.26049 894 0 0.853 5609014 0 5526 540 10 0.05399 0.26963 895 0 0.848 5607480 0 5475 585 15 0.04952 0.26155 896 0 0.854 5608004 0 5520 567 7 0.05198 0.28663 897 0 0.852 5606412 0 5510 567 7 0.05438 0.29850 898 0 0.843 5605199 0 5510 577 13 0.05411 0.27265 899 0 0.845 5604690 0 5549 579 11 0.05362 0.27454 900 0 0.846 5603996 0 5539 610 9 0.05200 0.28742 901 0 0.843 5601411 0 5512 630 10 0.05208 0.27695 902 0 0.840 5600246 0 5555 643 8 0.05239 0.27303 903 0 0.835 5598707 0 5561 666 9 0.05211 0.27329 904 0 0.836 5598582 0 5598 664 11 0.05143 0.26565 905 0 0.838 5597990 0 5604 659 13 0.05289 0.25573 906 0 0.833 5599227 0 5638 653 15 0.05132 0.25506 907 0 0.831 5599293 0 5640 652 15 0.05179 0.24683 908 0 0.835 5601434 0 5640 622 12 0.05446 0.26336 909 0 0.832 5602222 0 5613 625 13 0.05258 0.25283 910 0 0.826 5601406 0 5624 655 13 0.05019 0.26425 911 0 0.828 5601955 0 5633 641 20 0.05195 0.24712 912 0 0.827 5602623 0 5588 637 14 0.05152 0.26334 913 0 0.827 5604336 0 5624 605 19 0.05393 0.25346 914 0 0.826 5604361 0 5611 594 13 0.05415 0.28596 915 0 0.828 5605220 0 5620 610 10 0.05087 0.29118 916 0 0.823 5605535 0 5559 567 5 0.05524 0.29848 917 0 0.823 5605239 0 5566 605 9 0.05164 0.27917 918 0 0.822 5605049 0 5579 589 8 0.05409 0.27126 919 0 0.816 5604531 0 5582 605 12 0.05149 0.26332 920 0 0.815 5604827 0 5560 605 14 0.05108 0.24306 4548 OUT OF 4566 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.88 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.17 SPACE GROUP NUMBER 75 UNIT CELL PARAMETERS 73.810 73.810 110.036 90.000 90.000 90.000 REC. CELL PARAMETERS 0.013548 0.013548 0.009088 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS -8.679 15.827 -71.569 COORDINATES OF UNIT CELL B-AXIS -13.160 70.561 17.200 COORDINATES OF UNIT CELL C-AXIS 107.497 22.038 -8.162 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION 0.042 -0.004 0.084 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.159 LAB COORDINATES OF ROTATION AXIS 0.999987 -0.002728 0.004401 DIRECT BEAM COORDINATES (REC. ANGSTROEM) -0.003043 -0.000551 0.896189 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1229.17 1252.50 DETECTOR ORIGIN (PIXELS) AT 1234.59 1253.48 CRYSTAL TO DETECTOR DISTANCE (mm) 274.89 LAB COORDINATES OF DETECTOR X-AXIS 1.000000 0.000000 0.000000 LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 STANDARD DEVIATIONS OF BEAM DIVERGENCE AND REFLECTING RANGE OBTAINED FROM 4548 REFLECTION PROFILES AT 9 POSITIONS ON THE DETECTOR SURFACE. POSITION NUMBER 1 2 3 4 5 6 7 8 9 X-COORDINATE (pixel) 1231.0 2148.9 1880.1 1231.0 582.0 313.1 581.9 1231.0 1880.0 Y-COORDINATE (pixel) 1263.0 1263.0 1928.9 2204.8 1928.9 1263.0 597.1 321.2 597.0 NUMBER 1028 294 409 476 378 298 500 640 470 SIGMAB (degree) 0.058 0.060 0.062 0.062 0.062 0.060 0.061 0.061 0.060 SIGMAR (degree) 0.154 0.144 0.130 0.149 0.156 0.139 0.133 0.156 0.164 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 4548 STRONG REFLECTIONS ***** 0 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 0 -2 -1 -1 0 -1 -1 -2 0 0 0 0 -1 -1 -1 0 1 0 0 0 -1 0 0 0 0 -1 -1 -1 0 1 1 0 -1 -1 -1 0 0 0 -2 -2 -2 -1 1 1 0 -1 -2 -2 0 0 0 -1 0 0 0 1 1 0 0 0 -1 -1 0 0 -1 -1 -1 0 1 2 1 0 -1 -1 -1 0 0 -2 -2 -1 0 2 4 2 0 -2 -2 -2 0 -1 -1 0 0 0 2 2 1 0 0 -1 -1 0 -1 -1 -1 0 0 2 3 1 0 -1 -1 -1 0 -2 -2 -1 -1 0 4 9 6 1 -1 -2 -2 0 -1 -1 0 0 1 2 3 1 0 0 -1 -1 -1 -1 -1 -1 0 1 3 5 2 0 0 -1 -1 -1 -1 -1 -1 -1 1 7 18 14 3 -1 -2 -2 -2 -1 -1 0 0 1 3 4 1 0 0 -1 -1 -1 -1 -1 -1 0 1 5 7 3 1 0 -1 -1 -2 -1 -1 -1 -1 2 13 32 22 4 -1 -2 -2 -2 -1 -1 0 0 1 4 5 2 0 -1 -1 -1 -1 -1 -1 0 0 1 6 9 4 1 0 -1 -1 -1 -2 -2 -1 0 3 20 44 25 4 0 -2 -2 -2 -1 -1 -1 0 1 4 4 1 0 0 -1 -1 -1 -1 -1 0 0 1 6 8 3 1 0 -1 -1 -1 -2 -2 -1 0 4 24 39 18 3 -1 -2 -2 -2 0 -1 0 0 1 3 3 1 0 0 0 -1 -1 -1 -1 -1 0 1 4 5 2 0 0 -1 -1 -1 -2 -1 -1 0 4 18 21 8 1 -1 -2 -2 -2 -1 -1 0 0 1 2 2 0 0 0 0 -1 0 -1 -1 -1 0 0 2 3 1 0 0 -1 -1 0 -2 -1 -1 -1 2 8 7 2 0 -1 -2 -2 0 0 -1 -1 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 -1 0 1 1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 2 1 0 -1 -1 -2 -2 0 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 -1 -1 0 0 0 -2 -1 -1 -1 0 0 -1 -1 -2 -2 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 -2 -1 -1 -1 -1 -1 -1 0 0 0 0 0 0 -3 -2 -1 0 -1 -2 -3 0 0 0 0 0 0 -3 -3 -2 0 -1 -2 -4 0 0 0 0 0 0 -3 -2 -1 0 -1 -2 -3 0 0 0 0 -3 -3 -3 -2 1 3 1 -1 -3 -3 0 0 0 -3 -3 -3 -2 0 2 1 -1 -3 -4 0 0 0 -2 -2 -2 -2 0 2 1 -1 -2 -3 0 0 0 -3 -3 -2 0 5 9 6 1 -3 -4 -4 0 0 -3 -3 -3 0 4 8 7 2 -2 -4 -4 0 0 -2 -2 -2 -1 3 5 4 1 -2 -3 -3 0 -3 -3 -3 -2 1 12 21 16 4 -2 -3 -4 0 -3 -3 -3 -2 2 11 19 16 7 -1 -3 -5 0 -2 -2 -2 -2 1 7 13 11 4 -1 -3 -3 0 -3 -3 -2 -2 3 22 42 33 9 -1 -3 -4 -3 -3 -3 -3 -1 6 24 40 32 13 1 -3 -4 -5 -3 -2 -2 -1 3 15 27 21 9 0 -3 -3 -3 -2 -2 -2 -1 6 36 70 53 14 0 -3 -4 -4 -3 -3 -2 0 10 42 73 51 18 3 -3 -4 -5 -2 -2 -2 0 5 27 52 37 14 2 -2 -3 -3 -2 -2 -2 -1 10 51 93 61 14 1 -3 -4 -4 -3 -2 -2 0 13 57100 63 18 3 -3 -4 -4 -2 -2 -2 0 7 38 78 48 16 2 -2 -3 -3 -2 -2 -2 0 12 53 77 43 9 0 -3 -3 -4 -2 -2 -2 0 11 51 82 46 12 1 -3 -4 -4 -2 -2 -2 0 7 36 68 39 13 2 -2 -3 -3 -2 -2 -2 0 9 32 37 18 4 -1 -3 -3 -3 -2 -2 -2 -1 6 28 40 21 6 -1 -3 -4 -4 -2 -2 -2 -1 4 21 35 20 7 0 -2 -3 -3 -2 -2 -2 -1 4 11 11 5 0 -2 -3 -3 0 -2 -2 -2 -1 2 10 13 6 1 -2 -3 -4 0 -2 -2 -1 -1 1 7 11 7 2 -1 -3 -3 0 0 -2 -2 -1 0 2 1 0 -1 -2 -3 -2 0 0 -2 -2 -2 -1 1 2 1 -1 -2 -3 -3 0 0 -2 -2 -2 -1 1 2 1 0 -2 -3 -2 0 0 -2 -2 -2 -1 -1 -1 -1 -2 -2 -2 0 0 0 -2 -2 -2 -2 -1 -1 -1 -2 -3 -3 0 0 0 -2 -2 -2 -1 -1 -1 -1 -2 -2 -2 0 0 0 0 0 -2 -2 -2 -2 -2 -2 -2 0 0 0 0 0 0 -2 -2 -2 -2 -2 -3 -3 0 0 0 0 0 0 -2 -1 -1 -1 -1 -2 -2 0 0 0 0 0 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 0 0 -1 -1 -1 0 0 1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 1 1 0 0 -1 -1 0 0 0 0 -1 0 0 1 1 0 0 -1 -1 0 0 0 -1 -1 -1 0 2 2 1 0 -1 -1 -2 0 0 -1 -1 -1 0 1 1 1 0 0 -1 -1 0 0 0 -1 0 0 1 1 0 0 0 -1 -1 0 -1 -1 -1 -1 0 3 4 2 0 -1 -1 -2 0 -1 -1 -1 0 0 2 3 1 0 0 -1 -1 0 -1 -1 0 0 0 1 2 1 0 0 -1 -1 0 -1 -1 -1 0 1 5 8 4 1 -1 -1 -2 -2 -1 -1 -1 0 0 3 4 2 0 -1 -1 -1 -1 -1 -1 0 0 0 2 3 1 0 0 -1 -1 -1 -1 -1 -1 0 2 9 15 8 2 0 -1 -2 -1 -1 -1 0 0 1 4 6 3 0 0 -1 -1 -1 -1 0 0 0 1 3 4 2 0 0 -1 -1 -1 -1 -1 -1 0 3 14 24 11 2 0 -1 -2 -2 -1 -1 -1 0 1 5 7 3 0 0 -1 -1 -1 -1 0 0 0 1 4 5 2 0 0 -1 -1 -1 -2 -1 -1 0 3 16 24 10 2 0 -1 -2 -2 -1 -1 -1 0 1 6 7 2 0 0 -1 -1 -1 0 -1 -1 0 1 4 5 1 0 0 0 -1 0 -2 -1 -1 0 2 11 14 7 1 -1 -1 -2 -2 -1 -1 -1 0 1 4 5 2 0 0 -1 -1 -1 -1 -1 0 0 1 3 4 1 0 0 -1 -1 0 -2 -1 -1 -1 1 5 6 3 1 -1 -1 -1 0 -1 -1 -1 0 1 2 3 1 0 0 -1 -1 0 -1 -1 0 0 0 2 2 1 0 0 -1 -1 0 0 -1 -1 -1 0 1 2 1 0 -1 -1 -1 0 0 -1 -1 0 0 1 1 0 0 0 -1 -1 0 0 -1 -1 0 0 1 1 0 0 0 -1 -1 0 0 -2 -1 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 0 0 0 0 -1 -1 0 0 0 0 -1 -1 0 1 1 0 0 -1 -1 0 0 0 0 0 -1 -1 -1 -1 -1 -1 -1 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 21418 REFLECTION INTENSITIES INTEGRATED ****************************************************************************** PROCESSING OF IMAGES 921 ... 971 ****************************************************************************** USING 4 PROCESSORS *** DEFINITION OF SYMBOLS *** IER = ERROR CODE AFTER ACCESSING DATA IMAGE 0: NO ERROR -1: CANNOT OPEN OR READ IMAGE FILE -3: WRONG DATA FORMAT SCALE = SCALING FACTOR FOR THIS DATA IMAGE NBKG = NUMBER OF BACKGROUND PIXELS ON DATA IMAGE NOVL = NUMBER OF OVERLOADED REFLECTIONS ON DATA IMAGE NEWALD = NUMBER OF REFLECTIONS CLOSE TO THE EWALD SPHERE NSTRONG = NUMBER OF STRONG REFLECTIONS ON DATA IMAGE NREJ = NUMBER OF UNEXPECTED REFLECTIONS SIGMAB = BEAM_DIVERGENCE_E.S.D.=SIGMAB SIGMAR = REFLECTING_RANGE_E.S.D.=SIGMAR (MOSAICITY) IMAGE IER SCALE NBKG NOVL NEWALD NSTRONG NREJ SIGMAB SIGMAR 921 0 0.816 5605080 0 5556 606 8 0.05149 0.25139 922 0 0.818 5606761 0 5523 589 9 0.05084 0.24968 923 0 0.812 5607755 0 5532 591 11 0.05037 0.25413 924 0 0.810 5607273 0 5544 587 7 0.05077 0.26075 925 0 0.809 5607697 0 5530 583 11 0.05032 0.25835 926 0 0.809 5609218 0 5479 576 11 0.04973 0.25580 927 0 0.803 5607697 0 5463 601 10 0.04915 0.25689 928 0 0.811 5609730 0 5477 547 7 0.05217 0.27772 929 0 0.811 5609926 0 5508 569 10 0.04959 0.27083 930 0 0.804 5610095 0 5475 553 12 0.05085 0.26930 931 0 0.803 5610948 0 5482 523 6 0.05310 0.27984 932 0 0.803 5610553 0 5487 550 5 0.05072 0.28177 933 0 0.802 5610125 0 5523 557 9 0.05074 0.26664 934 0 0.796 5609057 0 5505 545 15 0.05304 0.25928 935 0 0.793 5606715 0 5491 594 14 0.04991 0.25091 936 0 0.796 5605979 0 5518 582 11 0.05279 0.25250 937 0 0.790 5604163 0 5538 609 9 0.04986 0.24729 938 0 0.792 5603625 0 5598 623 12 0.05003 0.24576 939 0 0.794 5603891 0 5604 624 12 0.04965 0.24235 940 0 0.791 5605142 0 5619 597 17 0.05197 0.23595 941 0 0.785 5603737 0 5622 622 13 0.05022 0.24286 942 0 0.786 5604024 0 5625 604 15 0.05149 0.25044 943 0 0.792 5604023 0 5632 606 11 0.05137 0.25292 944 0 0.786 5603433 0 5627 609 6 0.05109 0.25573 945 0 0.783 5604429 0 5663 590 11 0.05234 0.24889 946 0 0.784 5605214 0 5588 568 4 0.05337 0.25767 947 0 0.785 5606231 0 5595 567 4 0.05320 0.25964 948 0 0.778 5604959 0 5600 598 12 0.05219 0.23858 949 0 0.780 5605866 0 5582 588 14 0.05216 0.23276 950 0 0.778 5607807 0 5554 576 15 0.04980 0.23717 951 0 0.778 5606296 0 5553 606 12 0.04964 0.25638 952 0 0.771 5607892 0 5554 579 6 0.05074 0.26576 953 0 0.775 5609449 0 5550 561 8 0.04915 0.26078 954 0 0.775 5611264 0 5509 499 5 0.05527 0.27449 955 0 0.767 5611956 0 5551 528 8 0.05103 0.26193 956 0 0.770 5613001 0 5511 526 15 0.05067 0.24336 957 0 0.771 5613456 0 5520 513 7 0.05102 0.27308 958 0 0.765 5612383 0 5515 525 13 0.05123 0.25113 959 0 0.762 5611146 0 5514 537 14 0.05037 0.24565 960 0 0.764 5611335 0 5539 546 13 0.04906 0.24344 961 0 0.765 5611165 0 5547 534 8 0.05296 0.25396 962 0 0.762 5611277 0 5583 522 9 0.05268 0.24570 963 0 0.766 5610220 0 5620 563 15 0.04999 0.23780 964 0 0.765 5609541 0 5619 552 12 0.05232 0.24089 965 0 0.760 5607529 0 5609 586 15 0.05186 0.23702 966 0 0.757 5607694 0 5618 589 15 0.04989 0.23172 967 0 0.759 5608410 0 5615 566 7 0.05247 0.25022 968 0 0.752 5607083 0 5633 586 7 0.05174 0.25433 969 0 0.751 5606667 0 5605 600 11 0.05026 0.24094 970 0 0.754 5607887 0 5641 575 10 0.04928 0.23690 971 0 0.751 5607741 0 5627 576 12 0.05058 0.23203 4377 OUT OF 4398 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.84 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.18 SPACE GROUP NUMBER 75 UNIT CELL PARAMETERS 73.776 73.776 110.056 90.000 90.000 90.000 REC. CELL PARAMETERS 0.013554 0.013554 0.009086 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS -8.670 15.840 -71.533 COORDINATES OF UNIT CELL B-AXIS -13.147 70.526 17.210 COORDINATES OF UNIT CELL C-AXIS 107.519 22.032 -8.153 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION 0.038 0.002 0.069 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.159 LAB COORDINATES OF ROTATION AXIS 0.999987 -0.002728 0.004401 DIRECT BEAM COORDINATES (REC. ANGSTROEM) -0.003043 -0.000551 0.896189 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1229.17 1252.50 DETECTOR ORIGIN (PIXELS) AT 1234.59 1253.48 CRYSTAL TO DETECTOR DISTANCE (mm) 274.89 LAB COORDINATES OF DETECTOR X-AXIS 1.000000 0.000000 0.000000 LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 STANDARD DEVIATIONS OF BEAM DIVERGENCE AND REFLECTING RANGE OBTAINED FROM 4377 REFLECTION PROFILES AT 9 POSITIONS ON THE DETECTOR SURFACE. POSITION NUMBER 1 2 3 4 5 6 7 8 9 X-COORDINATE (pixel) 1231.0 2148.9 1880.1 1231.0 582.0 313.1 581.9 1231.0 1880.0 Y-COORDINATE (pixel) 1263.0 1263.0 1928.9 2204.8 1928.9 1263.0 597.1 321.2 597.0 NUMBER 997 289 402 457 365 299 482 587 438 SIGMAB (degree) 0.058 0.060 0.062 0.063 0.062 0.061 0.061 0.061 0.060 SIGMAR (degree) 0.153 0.143 0.125 0.145 0.152 0.137 0.133 0.157 0.166 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 4377 STRONG REFLECTIONS ***** 0 0 0 0 0 0 0 0 -1 -1 0 0 0 0 0 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 -2 -1 -1 -1 -1 -1 -2 0 0 0 0 -1 -1 0 0 0 0 0 0 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 -1 -1 0 0 0 -2 -2 -2 -1 0 1 0 -1 -2 -2 0 0 0 -1 0 0 0 1 1 0 0 0 -1 -1 0 0 -1 -1 -1 0 1 1 0 0 -1 -1 -1 0 0 -2 -2 -1 -1 2 4 2 0 -1 -2 -3 0 -1 -1 0 0 0 1 1 0 0 0 -1 -1 0 -1 -1 -1 0 1 2 2 1 0 0 -1 -1 0 -2 -2 -2 -1 0 4 10 8 2 -1 -2 -3 0 -1 -1 0 0 1 2 2 1 0 0 -1 -1 -1 -1 -1 -1 0 1 3 4 2 0 -1 -1 -1 -1 -2 -2 -2 -1 1 9 20 16 4 -1 -2 -2 -3 -1 -1 0 0 1 4 3 1 0 0 0 -1 0 -1 -1 -1 0 1 5 7 3 1 0 -1 -1 -1 -2 -2 -1 0 2 15 36 25 5 -1 -2 -2 -2 -1 -1 0 0 1 4 4 1 0 0 -1 -1 0 -1 -1 -1 0 2 6 8 4 1 0 -1 -1 -1 -2 -1 -1 -1 3 23 47 28 5 -1 -2 -2 -2 -1 -1 0 0 1 4 3 1 0 0 -1 -1 -1 -1 -1 -1 0 1 5 7 3 1 0 -1 -1 -1 -2 -1 -1 0 4 26 43 20 3 -1 -2 -2 -2 -1 -1 0 0 1 3 2 1 0 0 0 -1 -1 -1 -1 -1 0 1 4 4 2 0 -1 -1 -1 -1 -2 -2 -1 -1 4 19 23 9 1 -1 -2 -2 -2 0 -1 -1 0 1 2 1 0 0 0 -1 -1 0 -1 -1 -1 0 1 2 2 1 0 -1 -1 -1 0 -2 -1 -1 -1 2 8 8 3 0 -1 -2 -2 0 0 -1 -1 0 0 1 1 0 0 0 -1 -1 0 0 -1 -1 0 0 1 1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 2 2 0 -1 -2 -2 -2 0 0 -1 -1 0 0 0 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 0 0 -1 -1 0 0 0 -2 -2 -1 -1 0 0 -1 -1 -2 -2 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 0 -2 -1 -1 -1 -1 -1 -1 0 0 0 0 0 0 -3 -3 -1 -1 -1 -2 -3 0 0 0 0 0 0 -3 -3 -2 -1 -1 -2 -4 0 0 0 0 0 0 -3 -2 -1 -1 -1 -2 -2 0 0 0 0 -3 -4 -3 -2 1 2 1 -1 -3 -4 0 0 0 -4 -3 -3 -2 0 1 1 -1 -3 -4 0 0 0 -3 -2 -2 -1 0 1 0 -1 -2 -3 0 0 0 -3 -3 -3 -1 5 9 6 1 -2 -4 -4 0 0 -3 -3 -3 -1 4 7 6 2 -2 -4 -4 0 0 -2 -2 -2 0 3 4 3 0 -2 -3 -3 0 -3 -3 -3 -2 1 11 21 16 5 -1 -3 -4 0 -4 -3 -3 -2 2 11 19 16 6 0 -4 -5 0 -2 -2 -2 -1 1 7 11 9 3 -1 -3 -3 0 -2 -2 -3 -2 4 22 42 34 10 0 -3 -4 -4 -3 -3 -3 -1 7 24 40 31 13 1 -3 -4 -5 -3 -2 -2 -1 3 15 25 18 7 0 -2 -3 -3 -3 -2 -2 -1 6 36 72 56 16 0 -3 -4 -4 -3 -3 -2 0 12 43 73 52 18 3 -3 -4 -4 -2 -2 -2 0 6 28 49 32 12 1 -2 -3 -3 -2 -2 -2 -1 10 51 94 64 15 0 -3 -4 -4 -3 -3 -2 0 15 58100 63 18 3 -3 -4 -4 -2 -2 -1 0 9 40 75 43 14 2 -2 -3 -2 -2 -2 -2 0 12 52 77 44 9 -1 -3 -4 -4 -2 -2 -2 0 13 51 81 46 12 1 -3 -4 -4 -2 -2 -2 0 8 38 65 36 12 2 -2 -3 -3 -2 -2 -2 0 9 31 36 18 4 -1 -3 -3 -3 -3 -3 -2 0 7 28 38 20 5 0 -3 -4 -3 -2 -2 -2 0 5 21 32 18 6 0 -2 -3 -2 -2 -2 -2 -1 4 11 10 5 0 -2 -3 -3 0 -3 -3 -2 -1 2 9 12 6 1 -2 -3 -4 0 -2 -2 -2 -1 2 7 10 6 2 -1 -2 -3 0 0 -2 -2 -2 0 2 1 0 -1 -2 -3 -3 0 0 -2 -2 -2 -1 1 2 0 -1 -2 -3 -3 0 0 -2 -2 -1 0 1 2 1 -1 -2 -2 -2 0 0 -2 -2 -2 -1 -1 -1 -1 -2 -3 -3 0 0 0 -2 -2 -2 -2 -1 -1 -1 -2 -3 -3 0 0 0 -2 -2 -2 -2 -1 -1 -1 -2 -2 -2 0 0 0 0 0 -2 -2 -2 -2 -2 -2 -2 0 0 0 0 0 0 -2 -2 -2 -2 -2 -3 -2 0 0 0 0 0 0 -1 -2 -2 -2 -1 -2 -1 0 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 0 0 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 -1 -1 -1 0 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 0 0 1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 -1 0 0 0 0 -1 -1 -1 0 1 2 0 0 -1 -1 -2 0 0 -1 -1 0 0 1 1 0 0 -1 -1 -1 0 0 -1 0 0 0 1 1 0 0 0 -1 0 0 -1 -1 -1 -1 0 3 4 2 0 -1 -1 -2 0 -1 -1 -1 0 0 2 2 1 0 0 -1 -1 0 -1 -1 0 0 0 1 1 1 0 0 -1 -1 0 -1 -1 -1 0 1 5 7 3 1 -1 -1 -2 -2 -1 -1 0 0 1 3 4 1 0 0 -1 -1 -1 -1 -1 0 0 0 2 2 1 0 0 0 -1 -1 -1 -1 -1 0 2 9 14 6 1 0 -1 -1 -2 -1 -1 0 0 1 4 5 2 0 0 -1 -1 -1 -1 0 0 0 1 3 3 1 0 0 0 0 -1 -2 -1 -1 0 4 15 22 8 1 0 -1 -1 -2 -1 -1 -1 0 1 5 6 2 0 0 -1 -1 -1 0 -1 0 0 1 3 4 1 0 0 -1 -1 0 -1 -1 -1 0 4 16 21 8 1 0 -1 -2 -1 -1 -1 0 0 1 5 6 2 0 0 -1 -1 -1 -1 0 0 0 1 4 4 1 0 0 -1 -1 0 -1 -1 -1 0 3 10 12 5 1 -1 -1 -1 -2 -1 -1 0 0 1 4 4 1 0 0 -1 -1 -1 -1 -1 0 0 1 3 3 1 0 0 -1 0 -1 -1 -2 -1 0 1 4 5 2 0 -1 -1 -1 0 -1 -1 -1 0 1 2 2 1 0 0 -1 -1 0 -1 0 0 0 1 2 1 0 0 0 -1 -1 0 0 -2 -1 -1 0 1 2 0 -1 -1 -1 -1 0 0 -1 -1 0 0 1 1 0 0 -1 -1 -1 0 0 -1 0 0 0 1 1 0 0 -1 -1 0 0 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 0 0 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -2 -1 -1 -1 -1 -1 -1 0 0 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21269 REFLECTION INTENSITIES INTEGRATED ****************************************************************************** PROCESSING OF IMAGES 972 ... 1022 ****************************************************************************** USING 4 PROCESSORS *** DEFINITION OF SYMBOLS *** IER = ERROR CODE AFTER ACCESSING DATA IMAGE 0: NO ERROR -1: CANNOT OPEN OR READ IMAGE FILE -3: WRONG DATA FORMAT SCALE = SCALING FACTOR FOR THIS DATA IMAGE NBKG = NUMBER OF BACKGROUND PIXELS ON DATA IMAGE NOVL = NUMBER OF OVERLOADED REFLECTIONS ON DATA IMAGE NEWALD = NUMBER OF REFLECTIONS CLOSE TO THE EWALD SPHERE NSTRONG = NUMBER OF STRONG REFLECTIONS ON DATA IMAGE NREJ = NUMBER OF UNEXPECTED REFLECTIONS SIGMAB = BEAM_DIVERGENCE_E.S.D.=SIGMAB SIGMAR = REFLECTING_RANGE_E.S.D.=SIGMAR (MOSAICITY) IMAGE IER SCALE NBKG NOVL NEWALD NSTRONG NREJ SIGMAB SIGMAR 972 0 0.748 5609027 0 5600 566 14 0.05194 0.23400 973 0 0.755 5609870 0 5599 556 12 0.05077 0.23785 974 0 0.750 5609906 0 5574 558 8 0.04990 0.24827 975 0 0.746 5610543 0 5596 557 8 0.04999 0.24360 976 0 0.749 5611439 0 5615 532 11 0.05073 0.23173 977 0 0.747 5611402 0 5578 535 7 0.04842 0.23091 978 0 0.743 5610705 0 5531 553 12 0.04780 0.22202 979 0 0.741 5611462 0 5512 522 7 0.05198 0.23565 980 0 0.742 5611363 0 5497 546 10 0.04838 0.21851 981 0 0.740 5610109 0 5496 559 17 0.04779 0.21222 982 0 0.735 5609665 0 5509 548 11 0.04998 0.23055 983 0 0.737 5609603 0 5549 556 13 0.04778 0.22868 984 0 0.736 5611024 0 5554 507 11 0.05191 0.22988 985 0 0.732 5610470 0 5548 543 10 0.04846 0.23352 986 0 0.735 5612067 0 5608 524 10 0.04982 0.22689 987 0 0.734 5611118 0 5619 537 15 0.04897 0.22369 988 0 0.729 5609956 0 5595 556 10 0.04850 0.22928 989 0 0.727 5609243 0 5625 544 9 0.05190 0.22400 990 0 0.729 5608820 0 5662 531 14 0.05639 0.22388 991 0 0.723 5608484 0 5683 565 8 0.05214 0.22354 992 0 0.722 5608774 0 5676 583 3 0.04925 0.23206 993 0 0.724 5608866 0 5679 595 7 0.04838 0.22805 994 0 0.724 5611078 0 5685 551 7 0.05108 0.23106 995 0 0.722 5610031 0 5678 552 8 0.05193 0.23225 996 0 0.720 5608549 0 5641 576 8 0.04884 0.22232 997 0 0.724 5608976 0 5650 553 9 0.05169 0.22456 998 0 0.722 5609272 0 5608 563 12 0.05143 0.21637 999 0 0.716 5610265 0 5564 531 14 0.05377 0.22026 1000 0 0.717 5611798 0 5562 528 7 0.05138 0.24537 1001 0 0.715 5612648 0 5546 508 9 0.05193 0.23609 1002 0 0.716 5613637 0 5525 496 9 0.05346 0.23551 1003 0 0.710 5613113 0 5481 521 6 0.04960 0.23455 1004 0 0.711 5613008 0 5475 527 6 0.04805 0.24001 1005 0 0.711 5614153 0 5501 502 5 0.05173 0.24062 1006 0 0.710 5613914 0 5512 516 7 0.04853 0.22799 1007 0 0.707 5612771 0 5530 509 12 0.05075 0.21594 1008 0 0.710 5612426 0 5546 526 9 0.04745 0.22553 1009 0 0.706 5609477 0 5548 572 13 0.04743 0.22100 1010 0 0.703 5610244 0 5562 558 15 0.04854 0.22346 1011 0 0.707 5610762 0 5580 546 10 0.05034 0.24187 1012 0 0.704 5611108 0 5625 537 12 0.04915 0.22327 1013 0 0.701 5610543 0 5619 558 12 0.04745 0.22138 1014 0 0.700 5612982 0 5629 500 4 0.05095 0.24678 1015 0 0.701 5613233 0 5621 484 4 0.05453 0.24501 1016 0 0.696 5611540 0 5616 545 9 0.04809 0.22958 1017 0 0.693 5612720 0 5579 529 10 0.04949 0.22528 1018 0 0.698 5613991 0 5603 514 6 0.04854 0.23752 1019 0 0.692 5613245 0 5567 515 5 0.05100 0.24287 1020 0 0.690 5612835 0 5554 523 4 0.04885 0.23434 1021 0 0.693 5613567 0 5517 510 3 0.04947 0.22310 1022 0 0.689 5611551 0 5524 541 10 0.04875 0.21315 4168 OUT OF 4175 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.82 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.17 SPACE GROUP NUMBER 75 UNIT CELL PARAMETERS 73.745 73.745 110.069 90.000 90.000 90.000 REC. CELL PARAMETERS 0.013560 0.013560 0.009085 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS -8.673 15.840 -71.499 COORDINATES OF UNIT CELL B-AXIS -13.169 70.488 17.214 COORDINATES OF UNIT CELL C-AXIS 107.523 22.078 -8.151 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION 0.059 -0.001 0.062 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.159 LAB COORDINATES OF ROTATION AXIS 0.999987 -0.002728 0.004401 DIRECT BEAM COORDINATES (REC. ANGSTROEM) -0.003043 -0.000551 0.896189 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1229.17 1252.50 DETECTOR ORIGIN (PIXELS) AT 1234.59 1253.48 CRYSTAL TO DETECTOR DISTANCE (mm) 274.89 LAB COORDINATES OF DETECTOR X-AXIS 1.000000 0.000000 0.000000 LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 STANDARD DEVIATIONS OF BEAM DIVERGENCE AND REFLECTING RANGE OBTAINED FROM 4168 REFLECTION PROFILES AT 9 POSITIONS ON THE DETECTOR SURFACE. POSITION NUMBER 1 2 3 4 5 6 7 8 9 X-COORDINATE (pixel) 1231.0 2148.9 1880.1 1231.0 582.0 313.1 581.9 1231.0 1880.0 Y-COORDINATE (pixel) 1263.0 1263.0 1928.9 2204.8 1928.9 1263.0 597.1 321.2 597.0 NUMBER 977 290 401 446 344 282 436 525 411 SIGMAB (degree) 0.058 0.060 0.062 0.063 0.063 0.061 0.062 0.062 0.060 SIGMAR (degree) 0.147 0.139 0.123 0.140 0.145 0.131 0.132 0.155 0.163 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 4168 STRONG REFLECTIONS ***** 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 -2 -1 -1 -1 -1 -1 -2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 -1 0 0 0 0 0 -1 -1 0 0 0 -2 -2 -2 -1 0 1 0 -1 -2 -2 0 0 0 0 0 0 0 1 0 0 0 0 0 -1 0 0 -1 -1 -1 0 1 1 0 0 -1 -1 -1 0 0 -2 -2 -1 -1 2 4 3 0 -1 -2 -3 0 -1 0 0 0 0 1 1 0 0 0 -1 0 0 -1 -1 -1 0 0 2 2 1 0 0 -1 -1 0 -2 -2 -1 -1 0 4 9 8 2 -1 -2 -3 0 -1 0 0 0 1 3 2 1 0 0 -1 -1 0 -1 -1 0 0 1 4 4 2 1 0 -1 -1 -1 -2 -2 -1 -1 1 9 19 16 5 -1 -2 -2 -3 -1 -1 0 0 1 4 3 1 0 0 0 0 0 -1 -1 -1 0 2 6 6 3 1 0 -1 -1 -1 -2 -1 -1 -1 3 16 34 26 6 -1 -2 -2 -3 0 -1 0 0 1 4 3 1 0 0 -1 -1 -1 -1 -1 -1 0 2 7 7 3 1 0 -1 -1 -1 -2 -2 -1 -1 4 22 44 29 6 -1 -2 -2 -3 0 -1 0 0 1 3 2 1 0 0 0 -1 0 -1 -1 0 0 2 5 5 2 1 0 -1 -1 -1 -1 -2 -1 0 4 22 40 22 4 -1 -2 -2 -3 -1 0 0 0 1 2 1 1 0 0 -1 -1 -1 -1 -1 -1 0 1 3 3 2 0 0 -1 -1 -1 -2 -1 -1 0 4 17 23 11 1 -1 -2 -2 -2 -1 -1 0 0 1 1 1 0 0 0 0 -1 0 -1 -1 0 0 1 1 1 1 0 -1 -1 -1 0 -2 -2 -1 -1 2 8 8 3 0 -1 -2 -2 0 0 -1 -1 0 0 1 0 0 0 0 0 0 0 0 -1 -1 0 0 0 1 0 0 0 -1 0 0 0 -1 -1 -1 0 2 2 0 -1 -2 -2 -2 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 0 0 0 0 -1 0 0 0 0 -2 -2 -1 -1 -1 0 -1 -1 -2 -2 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 0 -1 -1 -1 -1 -1 -2 -2 0 0 0 0 0 0 -3 -3 -1 -1 -1 -3 -3 0 0 0 0 0 0 -3 -2 -2 -1 -1 -3 -4 0 0 0 0 0 0 -2 -2 -1 -1 -1 -2 -2 0 0 0 0 -3 -3 -3 -2 0 2 1 -1 -3 -4 0 0 0 -4 -4 -3 -2 0 1 1 -1 -3 -4 0 0 0 -3 -2 -2 -1 0 1 0 -1 -2 -2 0 0 0 -3 -3 -3 -1 4 8 6 1 -3 -4 -4 0 0 -3 -3 -3 -1 3 7 6 2 -2 -4 -4 0 0 -3 -2 -2 -1 2 4 3 0 -2 -2 -2 0 -3 -3 -3 -2 1 11 21 18 6 -1 -4 -4 0 -4 -3 -3 -2 3 11 19 16 6 -1 -3 -4 0 -2 -2 -2 -1 1 7 10 7 2 -1 -2 -2 0 -3 -3 -3 -1 4 22 43 37 12 0 -3 -4 -4 -4 -3 -3 0 7 24 40 31 13 1 -3 -4 -4 -2 -2 -2 0 4 15 23 15 5 -1 -2 -3 -3 -3 -3 -2 -1 7 37 72 59 18 1 -3 -4 -4 -3 -3 -2 0 14 44 73 53 19 2 -3 -4 -4 -3 -2 -2 0 8 28 46 27 8 0 -2 -3 -3 -3 -3 -2 -1 11 51 95 67 17 1 -3 -4 -4 -3 -3 -2 1 18 60100 65 20 3 -3 -4 -4 -2 -2 -2 1 11 43 72 37 10 0 -2 -3 -3 -3 -2 -2 0 12 52 79 47 10 -1 -3 -4 -4 -3 -3 -2 1 16 53 80 47 14 1 -3 -4 -4 -2 -2 -2 1 10 41 64 31 8 0 -2 -3 -3 -2 -2 -2 0 10 33 39 20 4 -1 -3 -4 -4 -3 -3 -2 0 9 29 37 20 6 0 -3 -4 -3 -2 -2 -2 0 6 23 30 15 4 -1 -2 -3 -3 -2 -2 -2 -1 4 12 12 6 0 -2 -3 -3 0 -3 -3 -2 -1 3 10 12 6 1 -2 -3 -4 0 -2 -2 -2 -1 2 8 10 5 1 -1 -2 -2 0 0 -2 -2 -1 0 2 2 0 -1 -2 -3 -3 0 0 -3 -2 -2 0 1 2 0 -1 -3 -3 -3 0 0 -2 -2 -1 -1 1 2 1 -1 -2 -2 -2 0 0 -2 -2 -2 -2 -1 -1 -2 -2 -3 -3 0 0 0 -2 -2 -2 -2 -1 -1 -2 -2 -3 -3 0 0 0 -3 -2 -2 -1 -1 -1 -1 -2 -2 -2 0 0 0 0 0 -2 -2 -2 -2 -2 -2 -2 0 0 0 0 0 0 -2 -2 -2 -2 -2 -3 -2 0 0 0 0 0 0 -2 -2 -2 -1 -2 -2 -2 0 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 0 0 -1 0 0 0 0 0 -1 0 0 0 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 -1 0 1 1 0 0 -1 -1 -1 0 0 -1 0 0 0 1 1 0 0 -1 -1 -1 0 0 0 0 0 0 1 1 0 0 0 0 0 0 -2 -1 -1 0 0 3 3 1 0 -1 -1 -1 0 -1 -1 0 0 0 1 2 1 0 0 -1 -1 0 0 -1 0 0 0 1 1 1 0 0 0 0 0 -1 -1 -1 0 1 5 7 3 0 -1 -1 -1 -1 -1 -1 -1 0 1 2 3 1 0 0 -1 -1 -1 -1 -1 0 0 1 2 2 1 0 0 0 -1 0 -1 -1 -1 0 3 10 13 4 0 -1 -1 -1 -2 -1 -1 0 0 1 4 4 2 0 0 0 -1 -1 0 0 0 0 1 2 3 1 0 0 0 -1 -1 -1 -1 -1 0 4 16 19 6 0 -1 -1 -1 -1 -1 -1 0 0 2 5 6 2 0 0 0 -1 -1 0 0 0 0 1 3 3 1 0 0 0 0 -1 -2 -1 -1 0 4 17 17 4 0 -1 -1 -1 -1 -1 -1 0 0 2 5 5 1 0 0 0 -1 0 -1 0 0 0 1 3 3 1 0 0 0 0 -1 -2 -1 -1 0 3 10 9 2 0 -1 -1 -1 -1 -1 -1 0 0 1 3 3 1 0 0 -1 -1 -1 -1 -1 0 0 1 3 2 0 0 0 0 0 0 -2 -1 -1 0 1 4 3 1 0 -1 -1 -1 0 -1 -1 0 0 1 2 2 0 0 0 -1 -1 0 -1 0 0 0 1 2 1 0 0 0 0 0 0 0 -2 -1 -1 0 1 1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 1 1 0 -1 -1 -1 0 0 0 0 0 0 0 1 0 0 0 0 -1 -1 0 0 -2 -1 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 0 0 -1 -1 0 0 0 0 0 0 0 -1 0 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 0 0 0 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 21330 REFLECTION INTENSITIES INTEGRATED ****************************************************************************** PROCESSING OF IMAGES 1023 ... 1073 ****************************************************************************** USING 4 PROCESSORS *** DEFINITION OF SYMBOLS *** IER = ERROR CODE AFTER ACCESSING DATA IMAGE 0: NO ERROR -1: CANNOT OPEN OR READ IMAGE FILE -3: WRONG DATA FORMAT SCALE = SCALING FACTOR FOR THIS DATA IMAGE NBKG = NUMBER OF BACKGROUND PIXELS ON DATA IMAGE NOVL = NUMBER OF OVERLOADED REFLECTIONS ON DATA IMAGE NEWALD = NUMBER OF REFLECTIONS CLOSE TO THE EWALD SPHERE NSTRONG = NUMBER OF STRONG REFLECTIONS ON DATA IMAGE NREJ = NUMBER OF UNEXPECTED REFLECTIONS SIGMAB = BEAM_DIVERGENCE_E.S.D.=SIGMAB SIGMAR = REFLECTING_RANGE_E.S.D.=SIGMAR (MOSAICITY) IMAGE IER SCALE NBKG NOVL NEWALD NSTRONG NREJ SIGMAB SIGMAR 1023 0 0.687 5611746 0 5512 538 12 0.04752 0.20071 1024 0 0.689 5612836 0 5508 508 7 0.04863 0.22083 1025 0 0.687 5613965 0 5511 506 5 0.04744 0.21917 1026 0 0.682 5614553 0 5552 509 13 0.04849 0.21942 1027 0 0.687 5615592 0 5591 498 8 0.04782 0.22664 1028 0 0.689 5616288 0 5599 471 4 0.05183 0.22946 1029 0 0.686 5614928 0 5644 506 6 0.04844 0.21668 1030 0 0.683 5614464 0 5609 497 6 0.04994 0.21985 1031 0 0.683 5613387 0 5617 532 3 0.04789 0.22223 1032 0 0.680 5613347 0 5602 519 9 0.05085 0.21617 1033 0 0.678 5611718 0 5616 537 13 0.05083 0.20804 1034 0 0.676 5611555 0 5643 540 15 0.04914 0.19491 1035 0 0.682 5614005 0 5610 515 14 0.04843 0.18999 1036 0 0.674 5614913 0 5639 491 8 0.04932 0.22006 1037 0 0.675 5616342 0 5621 500 5 0.04759 0.22642 1038 0 0.675 5615813 0 5615 483 6 0.05006 0.22693 1039 0 0.671 5614763 0 5556 502 5 0.04819 0.22964 1040 0 0.671 5613820 0 5570 522 3 0.04774 0.23324 1041 0 0.669 5613626 0 5544 517 4 0.04869 0.22192 1042 0 0.672 5612473 0 5516 532 7 0.04750 0.21361 1043 0 0.666 5613142 0 5514 487 7 0.05297 0.22251 1044 0 0.666 5613089 0 5532 512 10 0.04995 0.20396 1045 0 0.669 5614610 0 5584 497 12 0.04818 0.19917 1046 0 0.664 5616585 0 5641 466 6 0.05053 0.21847 1047 0 0.663 5616884 0 5654 461 4 0.05002 0.22278 1048 0 0.664 5617002 0 5651 473 3 0.04797 0.22748 1049 0 0.664 5615783 0 5638 504 5 0.04640 0.22631 1050 0 0.655 5615943 0 5620 487 3 0.05037 0.22846 1051 0 0.659 5615263 0 5612 484 3 0.04995 0.22545 1052 0 0.657 5614393 0 5628 507 3 0.04871 0.21306 1053 0 0.656 5614241 0 5640 521 5 0.04762 0.21605 1054 0 0.657 5616444 0 5620 476 7 0.04925 0.20926 1055 0 0.657 5615961 0 5643 487 8 0.04890 0.20260 1056 0 0.650 5614181 0 5599 508 4 0.04743 0.22389 1057 0 0.652 5615702 0 5561 488 4 0.04872 0.21275 1058 0 0.650 5614812 0 5566 504 6 0.04692 0.21029 1059 0 0.649 5615039 0 5516 488 7 0.04848 0.20070 1060 0 0.643 5614627 0 5482 508 3 0.04799 0.21594 1061 0 0.650 5615066 0 5504 504 3 0.04671 0.20437 1062 0 0.648 5615837 0 5489 492 5 0.04801 0.19388 1063 0 0.641 5616203 0 5507 458 6 0.05305 0.20217 1064 0 0.642 5614673 0 5537 507 3 0.04718 0.20018 1065 0 0.642 5614959 0 5526 505 5 0.04816 0.20814 1066 0 0.638 5616473 0 5568 464 1 0.05335 0.22228 1067 0 0.637 5616108 0 5609 473 4 0.05085 0.20994 1068 0 0.639 5615117 0 5644 486 3 0.05144 0.20414 1069 0 0.636 5612729 0 5669 544 6 0.04825 0.20665 1070 0 0.642 5612217 0 5657 538 5 0.04748 0.20526 1071 0 0.632 5612965 0 5635 518 3 0.05101 0.21579 1072 0 0.632 5612212 0 5645 546 4 0.04741 0.20598 1073 0 0.634 5612980 0 5665 501 5 0.05196 0.19224 4029 OUT OF 4046 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.79 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.17 SPACE GROUP NUMBER 75 UNIT CELL PARAMETERS 73.719 73.719 110.092 90.000 90.000 90.000 REC. CELL PARAMETERS 0.013565 0.013565 0.009083 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS -8.668 15.859 -71.469 COORDINATES OF UNIT CELL B-AXIS -13.145 70.461 17.230 COORDINATES OF UNIT CELL C-AXIS 107.551 22.057 -8.149 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION 0.047 0.004 0.043 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.159 LAB COORDINATES OF ROTATION AXIS 0.999987 -0.002728 0.004401 DIRECT BEAM COORDINATES (REC. ANGSTROEM) -0.003043 -0.000551 0.896189 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1229.17 1252.50 DETECTOR ORIGIN (PIXELS) AT 1234.59 1253.48 CRYSTAL TO DETECTOR DISTANCE (mm) 274.89 LAB COORDINATES OF DETECTOR X-AXIS 1.000000 0.000000 0.000000 LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 STANDARD DEVIATIONS OF BEAM DIVERGENCE AND REFLECTING RANGE OBTAINED FROM 4029 REFLECTION PROFILES AT 9 POSITIONS ON THE DETECTOR SURFACE. POSITION NUMBER 1 2 3 4 5 6 7 8 9 X-COORDINATE (pixel) 1231.0 2148.9 1880.1 1231.0 582.0 313.1 581.9 1231.0 1880.0 Y-COORDINATE (pixel) 1263.0 1263.0 1928.9 2204.8 1928.9 1263.0 597.1 321.2 597.0 NUMBER 966 281 399 427 341 277 417 491 387 SIGMAB (degree) 0.059 0.061 0.062 0.063 0.063 0.062 0.063 0.063 0.061 SIGMAR (degree) 0.143 0.136 0.117 0.135 0.140 0.126 0.129 0.153 0.162 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 4029 STRONG REFLECTIONS ***** 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 -2 -1 -1 -1 -2 -2 0 0 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 -1 -1 -1 0 0 0 0 0 -1 -1 0 0 0 -2 -2 -2 -1 0 1 0 -1 -2 -2 0 0 0 -1 -1 0 0 0 0 0 0 0 0 -1 0 0 -1 -1 -1 0 1 1 0 0 -1 -1 -1 0 0 -2 -2 -2 -1 1 3 4 1 -1 -2 -3 0 0 0 0 0 0 1 1 0 0 0 0 -1 0 -1 -1 -1 0 1 2 2 1 0 0 -1 -1 0 -2 -2 -2 -1 0 4 8 9 4 -1 -2 -3 0 0 0 0 0 1 2 1 1 0 0 0 0 -1 -1 -1 -1 0 1 3 3 2 1 0 -1 -1 -1 -2 -2 -1 -1 1 9 18 18 7 0 -2 -3 -2 -1 0 0 0 1 3 2 1 0 0 0 -1 0 -1 -1 0 0 2 5 5 3 1 0 -1 -1 -1 -2 -2 -1 0 3 16 32 28 9 0 -2 -2 -3 0 0 0 0 2 3 2 1 0 0 0 0 0 -1 -1 0 0 2 5 5 3 1 0 -1 -1 -2 -2 -1 -1 0 5 22 41 32 9 0 -2 -2 -3 -1 0 0 0 1 2 1 1 0 0 0 0 -1 -1 -1 0 0 2 4 4 2 1 0 0 -1 -1 -1 -2 -1 0 4 21 38 26 6 -1 -2 -2 -2 0 0 0 0 1 1 1 0 0 0 0 -1 -1 0 -1 0 0 1 2 2 2 0 0 -1 -1 -1 -2 -1 -1 0 4 16 24 14 2 -1 -2 -2 -2 -1 -1 0 0 0 0 0 0 0 0 0 -1 0 -1 -1 0 0 0 1 1 1 0 0 -1 -1 0 -1 -2 -1 -1 2 7 9 4 0 -2 -2 -2 0 0 -1 0 0 0 0 0 0 0 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 2 2 0 -1 -2 -2 -2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 0 0 -2 -2 -1 -1 -1 -1 -1 -1 -2 -2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 -1 -1 -1 -1 -1 -1 -1 0 0 0 0 0 0 -4 -3 -2 -1 -1 -3 -3 0 0 0 0 0 0 -4 -3 -2 -1 -1 -2 -3 0 0 0 0 0 0 -2 -2 -1 -1 -1 -2 -2 0 0 0 0 -3 -4 -3 -2 0 2 1 -2 -3 -4 0 0 0 -4 -4 -3 -2 -1 1 1 -1 -3 -4 0 0 0 -2 -2 -2 -1 0 0 0 -1 -2 -2 0 0 0 -3 -3 -3 -1 3 8 7 1 -3 -4 -4 0 0 -4 -3 -2 0 3 7 6 1 -2 -4 -4 0 0 -2 -2 -2 0 2 3 2 0 -2 -2 -3 0 -3 -3 -3 -2 1 11 21 19 6 -2 -4 -4 0 -3 -3 -3 -2 3 10 19 16 5 -1 -3 -4 0 -3 -2 -2 -1 1 6 9 6 1 -1 -2 -2 0 -3 -3 -2 -1 5 23 43 38 14 0 -3 -4 -4 -3 -3 -3 0 8 23 40 33 12 1 -3 -4 -4 -3 -2 -2 0 4 15 21 13 3 -1 -2 -2 -2 -3 -3 -2 -1 9 40 74 61 20 1 -3 -4 -5 -3 -3 -3 1 15 44 73 55 19 2 -3 -4 -4 -3 -2 -2 1 9 29 44 23 6 -1 -2 -2 -3 -3 -3 -2 0 12 54 97 71 20 1 -3 -4 -4 -3 -3 -2 2 20 60100 69 20 3 -3 -4 -4 -2 -2 -2 1 12 44 70 34 8 0 -2 -2 -3 -3 -2 -2 0 13 51 79 50 13 0 -3 -4 -4 -3 -3 -2 1 18 53 80 50 14 1 -3 -4 -4 -2 -2 -2 1 12 43 62 29 6 -1 -2 -2 -2 -2 -2 -2 0 10 32 39 22 5 -2 -3 -4 -3 -3 -3 -2 0 10 28 36 21 6 -1 -3 -4 -4 -2 -2 -2 0 7 23 29 13 3 -1 -2 -2 -2 -2 -2 -2 -1 4 12 12 6 0 -2 -3 -4 0 -3 -2 -2 -1 3 9 11 6 1 -2 -3 -3 0 -2 -2 -2 -1 2 8 9 4 0 -1 -2 -2 0 0 -2 -2 -1 0 2 2 0 -2 -3 -3 -3 0 0 -2 -2 -2 -1 1 2 0 -1 -2 -3 -3 0 0 -2 -2 -1 0 1 1 0 -1 -2 -2 -2 0 0 -2 -2 -2 -2 -1 -1 -2 -3 -3 -3 0 0 0 -2 -2 -2 -2 -1 -1 -1 -2 -3 -3 0 0 0 -2 -2 -2 -1 -1 -1 -1 -2 -2 -2 0 0 0 0 0 -2 -2 -2 -2 -3 -2 -2 0 0 0 0 0 0 -2 -2 -2 -2 -2 -2 -2 0 0 0 0 0 0 -2 -1 -1 -1 -1 -2 -2 0 0 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 -1 0 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 -1 0 1 1 0 0 -1 -1 -1 0 0 -1 -1 0 0 1 1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -2 -1 -1 -1 1 2 3 1 0 -1 -1 -1 0 -1 -1 0 0 0 1 1 1 0 0 0 -1 0 -1 0 0 0 0 1 1 0 0 0 0 0 0 -2 -1 -1 0 1 5 6 2 0 -1 -1 -1 -1 -1 -1 0 0 1 2 3 1 0 0 0 -1 -1 -1 -1 0 0 1 2 2 0 0 0 0 0 -1 -2 -1 -1 0 3 10 11 4 0 -1 -1 -1 -1 -1 0 0 0 1 3 4 1 0 0 0 0 0 -1 0 0 0 1 2 2 1 0 0 0 0 0 -2 -1 0 1 4 16 17 4 0 -1 -1 -1 -1 -1 -1 0 0 2 5 5 1 0 0 0 0 -1 0 0 0 0 1 3 3 1 0 0 0 0 -1 -1 -1 -1 1 5 16 15 4 0 -1 -1 -1 -1 -1 -1 0 0 2 5 4 1 0 0 0 -1 -1 0 0 0 0 1 3 2 0 0 0 0 0 0 -1 -1 -1 0 3 9 8 2 0 -1 -1 -1 -1 -1 -1 0 0 1 3 2 1 0 0 -1 -1 -1 -1 0 0 0 1 2 1 0 0 0 0 0 0 -1 -1 -1 0 1 3 3 0 -1 -1 -1 -1 0 0 0 0 0 1 2 1 0 0 0 0 0 0 -1 -1 0 0 1 1 1 0 0 0 0 -1 0 0 -1 -1 -1 0 1 1 0 -1 -1 -1 -1 0 0 -1 0 0 0 1 0 0 0 0 0 -1 0 0 -1 0 0 0 1 0 0 0 0 0 0 0 0 -2 -1 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 21349 REFLECTION INTENSITIES INTEGRATED ****************************************************************************** PROCESSING OF IMAGES 1074 ... 1124 ****************************************************************************** USING 4 PROCESSORS *** DEFINITION OF SYMBOLS *** IER = ERROR CODE AFTER ACCESSING DATA IMAGE 0: NO ERROR -1: CANNOT OPEN OR READ IMAGE FILE -3: WRONG DATA FORMAT SCALE = SCALING FACTOR FOR THIS DATA IMAGE NBKG = NUMBER OF BACKGROUND PIXELS ON DATA IMAGE NOVL = NUMBER OF OVERLOADED REFLECTIONS ON DATA IMAGE NEWALD = NUMBER OF REFLECTIONS CLOSE TO THE EWALD SPHERE NSTRONG = NUMBER OF STRONG REFLECTIONS ON DATA IMAGE NREJ = NUMBER OF UNEXPECTED REFLECTIONS SIGMAB = BEAM_DIVERGENCE_E.S.D.=SIGMAB SIGMAR = REFLECTING_RANGE_E.S.D.=SIGMAR (MOSAICITY) IMAGE IER SCALE NBKG NOVL NEWALD NSTRONG NREJ SIGMAB SIGMAR 1074 0 0.631 5611639 0 5637 550 4 0.04706 0.18277 1075 0 0.631 5613392 0 5617 478 6 0.05580 0.17375 1076 0 0.635 5613548 0 5602 524 3 0.04675 0.17482 1077 0 0.658 5615240 0 5550 491 7 0.04813 0.17579 1078 0 0.628 5615311 0 5567 491 8 0.04829 0.17853 1079 0 0.632 5618439 0 5545 450 4 0.05090 0.18434 1080 0 0.630 5618579 0 5557 471 2 0.04706 0.19136 1081 0 0.623 5618236 0 5570 482 0 0.04562 0.20238 1082 0 0.627 5620097 0 5602 425 3 0.05114 0.19279 1083 0 0.625 5619333 0 5571 453 5 0.04829 0.19272 1084 0 0.619 5619951 0 5554 424 5 0.05217 0.19996 1085 0 0.624 5618961 0 5558 472 5 0.04643 0.19639 1086 0 0.625 5619657 0 5571 443 3 0.04854 0.19722 1087 0 0.619 5618727 0 5549 474 6 0.04586 0.20342 1088 0 0.620 5618888 0 5551 460 5 0.04601 0.19972 1089 0 0.619 5619315 0 5562 445 4 0.04802 0.20289 1090 0 0.615 5619411 0 5552 440 4 0.04790 0.19607 1091 0 0.617 5620193 0 5571 423 7 0.04933 0.20190 1092 0 0.616 5619832 0 5541 434 4 0.04912 0.20338 1093 0 0.611 5619925 0 5498 454 1 0.04634 0.20751 1094 0 0.614 5619667 0 5515 447 2 0.04716 0.19836 1095 0 0.614 5620747 0 5544 414 1 0.05156 0.20030 1096 0 0.609 5619902 0 5593 424 1 0.05045 0.19566 1097 0 0.608 5619781 0 5605 384 3 0.05788 0.18233 1098 0 0.612 5618662 0 5595 445 6 0.04846 0.18803 1099 0 0.606 5617978 0 5607 442 8 0.05006 0.18752 1100 0 0.610 5617445 0 5640 464 3 0.04621 0.19281 1101 0 0.608 5618694 0 5609 447 1 0.04669 0.19060 1102 0 0.603 5618825 0 5615 432 0 0.04786 0.18505 1103 0 0.605 5618813 0 5615 430 3 0.05025 0.17811 1104 0 0.603 5617886 0 5625 429 5 0.05077 0.18185 1105 0 0.600 5619165 0 5640 402 9 0.05069 0.17379 1106 0 0.601 5617082 0 5635 451 6 0.04561 0.17613 1107 0 0.600 5618398 0 5580 413 3 0.04938 0.17787 1108 0 0.597 5620247 0 5567 392 2 0.05178 0.18359 1109 0 0.597 5620335 0 5528 419 4 0.04626 0.18025 1110 0 0.599 5622007 0 5531 396 7 0.04732 0.17151 1111 0 0.594 5622129 0 5571 382 3 0.04861 0.18516 1112 0 0.597 5620657 0 5563 402 4 0.04805 0.19506 1113 0 0.594 5619498 0 5563 430 4 0.04514 0.18488 1114 0 0.592 5620100 0 5574 388 3 0.05044 0.18903 1115 0 0.596 5617411 0 5531 434 9 0.04751 0.17070 1116 0 0.592 5616819 0 5520 414 5 0.05231 0.17574 1117 0 0.588 5614651 0 5548 463 3 0.04674 0.17370 1118 0 0.592 5614005 0 5535 448 5 0.05085 0.17266 1119 0 0.590 5614013 0 5563 450 5 0.04972 0.17995 1120 0 0.583 5615461 0 5577 430 8 0.05058 0.16852 1121 0 0.585 5615125 0 5589 443 7 0.04811 0.17308 1122 0 0.586 5616062 0 5574 440 8 0.04826 0.17355 1123 0 0.582 5614966 0 5561 469 5 0.04575 0.17400 1124 0 0.581 5616263 0 5540 460 2 0.04676 0.18141 3702 OUT OF 3727 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.84 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.17 SPACE GROUP NUMBER 75 UNIT CELL PARAMETERS 73.697 73.697 110.096 90.000 90.000 90.000 REC. CELL PARAMETERS 0.013569 0.013569 0.009083 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS -8.676 15.859 -71.446 COORDINATES OF UNIT CELL B-AXIS -13.159 70.436 17.233 COORDINATES OF UNIT CELL C-AXIS 107.548 22.088 -8.157 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION 0.061 -0.002 0.038 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.159 LAB COORDINATES OF ROTATION AXIS 0.999987 -0.002728 0.004401 DIRECT BEAM COORDINATES (REC. ANGSTROEM) -0.003043 -0.000551 0.896189 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1229.17 1252.50 DETECTOR ORIGIN (PIXELS) AT 1234.59 1253.48 CRYSTAL TO DETECTOR DISTANCE (mm) 274.89 LAB COORDINATES OF DETECTOR X-AXIS 1.000000 0.000000 0.000000 LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 STANDARD DEVIATIONS OF BEAM DIVERGENCE AND REFLECTING RANGE OBTAINED FROM 3702 REFLECTION PROFILES AT 9 POSITIONS ON THE DETECTOR SURFACE. POSITION NUMBER 1 2 3 4 5 6 7 8 9 X-COORDINATE (pixel) 1231.0 2148.9 1880.1 1231.0 582.0 313.1 581.9 1231.0 1880.0 Y-COORDINATE (pixel) 1263.0 1263.0 1928.9 2204.8 1928.9 1263.0 597.1 321.2 597.0 NUMBER 900 265 380 403 314 252 367 424 342 SIGMAB (degree) 0.060 0.062 0.063 0.064 0.064 0.063 0.065 0.064 0.063 SIGMAR (degree) 0.134 0.129 0.115 0.129 0.133 0.119 0.122 0.147 0.154 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 3702 STRONG REFLECTIONS ***** 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 -2 -2 -1 -1 -1 -1 -3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 -1 0 0 0 0 0 0 -1 0 0 0 -2 -2 -2 -1 -1 0 0 -1 -2 -2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 0 0 0 0 0 -1 -1 0 0 -2 -2 -2 -1 1 3 3 1 -1 -2 -3 0 -1 0 0 0 1 1 1 0 0 0 0 0 0 -1 -1 -1 0 0 1 1 1 0 0 -1 -1 0 -2 -2 -2 -1 0 4 8 8 4 0 -2 -3 0 0 0 0 0 1 1 1 0 0 0 0 0 -1 0 -1 -1 0 1 2 2 2 1 0 0 -1 -1 -2 -2 -1 -1 2 9 17 16 8 0 -2 -3 -3 0 0 0 0 1 2 1 0 0 0 0 0 -1 -1 -1 0 0 2 4 3 2 1 0 -1 -1 -1 -2 -2 -1 0 4 17 28 25 11 1 -2 -3 -3 0 0 0 0 1 2 1 1 0 0 0 0 -1 0 -1 0 0 2 4 3 2 1 0 -1 -1 -1 -1 -2 -1 0 5 21 34 29 11 0 -2 -3 -3 0 0 0 0 1 1 1 1 0 0 0 -1 -1 0 -1 0 0 2 3 2 2 1 0 -1 -1 -1 -2 -2 -1 0 5 18 30 25 8 0 -2 -3 -3 0 0 0 0 1 1 0 0 0 0 0 -1 -1 -1 -1 0 0 1 1 1 1 0 0 -1 -1 -1 -2 -1 -1 0 3 13 20 15 4 -1 -2 -3 -3 0 0 0 0 0 0 1 0 0 0 0 0 0 -1 -1 -1 0 0 1 1 1 0 0 -1 -1 0 -2 -1 -1 -1 2 7 9 6 1 -2 -2 -2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 1 0 0 0 -1 -1 0 0 -1 -1 -1 0 2 2 1 -1 -2 -2 -2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 -2 -2 -1 -1 0 0 -1 -1 -2 -2 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 -1 -1 -1 -1 -1 -2 -2 0 0 0 0 0 0 -4 -3 -2 -1 -2 -3 -4 0 0 0 0 0 0 -4 -3 -2 -2 -1 -3 -4 0 0 0 0 0 0 -2 -2 -1 -1 -1 -2 -2 0 0 0 0 -4 -4 -3 -2 0 2 1 -1 -4 -5 0 0 0 -4 -4 -3 -2 0 1 1 -1 -3 -4 0 0 0 -3 -2 -2 -1 0 0 -1 -2 -2 -2 0 0 0 -3 -3 -3 -1 4 9 8 2 -3 -5 -5 0 0 -4 -3 -3 0 4 8 7 1 -3 -4 -4 0 0 -3 -2 -1 0 2 3 1 -1 -2 -2 -2 0 -3 -3 -3 -2 2 12 22 21 8 -1 -4 -5 0 -4 -3 -3 -1 3 11 20 17 6 -2 -4 -4 0 -3 -3 -2 -1 2 6 9 5 0 -1 -2 -2 0 -3 -3 -3 -1 6 26 44 40 16 0 -4 -5 -5 -4 -3 -3 0 10 25 42 35 12 0 -3 -4 -4 -3 -2 -2 0 5 15 21 11 2 -1 -2 -2 -2 -3 -3 -3 0 11 43 73 63 24 2 -4 -5 -4 -3 -3 -2 2 17 46 74 58 19 1 -3 -4 -4 -2 -2 -2 1 10 30 42 20 3 -1 -2 -2 -2 -3 -3 -2 0 14 56 95 74 25 1 -4 -4 -5 -3 -3 -2 3 23 63100 72 21 2 -3 -4 -4 -2 -2 -1 2 15 46 65 27 3 -1 -2 -2 -2 -3 -3 -2 0 13 52 82 57 17 0 -4 -4 -4 -3 -3 -2 2 21 56 83 55 16 1 -3 -4 -3 -2 -2 -2 2 14 45 58 22 2 -1 -2 -2 -2 -3 -3 -2 0 10 35 45 28 7 -1 -4 -4 -4 -3 -3 -2 1 12 31 40 25 7 -1 -3 -4 -3 -2 -2 -2 1 9 26 27 10 1 -1 -2 -2 -2 -3 -3 -2 -1 5 15 16 8 1 -3 -4 -4 0 -3 -3 -2 -1 4 11 13 8 1 -2 -3 -4 0 -3 -3 -2 0 3 9 9 3 0 -2 -2 -2 0 0 -3 -2 -2 0 3 3 1 -1 -3 -4 -3 0 0 -3 -3 -2 0 2 2 1 -1 -3 -3 -3 0 0 -3 -2 -2 0 2 2 0 -1 -2 -2 -2 0 0 -3 -2 -2 -2 -1 -1 -2 -3 -3 -3 0 0 0 -2 -3 -2 -2 -1 -1 -2 -3 -3 -3 0 0 0 -2 -2 -2 -1 -1 -1 -1 -2 -2 -2 0 0 0 0 0 -2 -2 -2 -2 -3 -3 -2 0 0 0 0 0 0 -3 -2 -2 -2 -3 -3 -3 0 0 0 0 0 0 -2 -2 -1 -1 -2 -2 -2 0 0 0 0 0 0 -1 -1 -1 -1 -1 -1 -1 0 0 0 0 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 0 0 -2 -1 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 -1 0 1 1 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 -1 0 1 2 2 1 0 -1 -1 -1 0 -1 -1 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 -1 -1 -1 0 2 5 5 2 0 -1 -1 -1 -1 -1 -1 0 0 1 2 2 1 0 0 0 -1 0 0 0 0 0 0 1 1 0 0 0 0 0 0 -1 -1 -1 1 3 10 10 3 0 -1 -1 -1 -1 -1 0 0 0 1 3 3 1 0 0 0 0 -1 0 0 0 0 1 2 1 0 0 0 0 0 0 -1 -1 -1 1 5 16 14 3 0 0 -1 -1 -1 -1 0 0 0 2 4 3 1 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 0 0 -2 -1 -1 1 6 16 12 2 0 -1 -1 -1 -1 -1 0 0 0 2 4 3 1 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 0 0 -2 -1 -1 0 4 9 6 1 0 -1 -1 -1 -1 -1 -1 0 0 1 2 1 0 0 0 0 0 -1 0 0 0 0 1 1 1 0 0 0 0 0 0 -2 -1 -1 0 2 3 2 0 0 -1 -1 -1 0 -1 0 0 0 1 1 1 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 -1 0 1 0 0 -1 -1 -1 -1 0 0 0 0 0 0 1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -2 -1 -1 0 0 0 -1 -1 -1 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21323 REFLECTION INTENSITIES INTEGRATED ****************************************************************************** PROCESSING OF IMAGES 1125 ... 1175 ****************************************************************************** USING 4 PROCESSORS *** DEFINITION OF SYMBOLS *** IER = ERROR CODE AFTER ACCESSING DATA IMAGE 0: NO ERROR -1: CANNOT OPEN OR READ IMAGE FILE -3: WRONG DATA FORMAT SCALE = SCALING FACTOR FOR THIS DATA IMAGE NBKG = NUMBER OF BACKGROUND PIXELS ON DATA IMAGE NOVL = NUMBER OF OVERLOADED REFLECTIONS ON DATA IMAGE NEWALD = NUMBER OF REFLECTIONS CLOSE TO THE EWALD SPHERE NSTRONG = NUMBER OF STRONG REFLECTIONS ON DATA IMAGE NREJ = NUMBER OF UNEXPECTED REFLECTIONS SIGMAB = BEAM_DIVERGENCE_E.S.D.=SIGMAB SIGMAR = REFLECTING_RANGE_E.S.D.=SIGMAR (MOSAICITY) IMAGE IER SCALE NBKG NOVL NEWALD NSTRONG NREJ SIGMAB SIGMAR 1125 0 0.585 5617303 0 5545 452 2 0.04675 0.17932 1126 0 0.582 5618168 0 5553 430 2 0.04656 0.17132 1127 0 0.578 5619247 0 5591 392 0 0.04855 0.17411 1128 0 0.580 5619851 0 5576 378 1 0.05245 0.17473 1129 0 0.581 5617692 0 5615 440 1 0.04528 0.17588 1130 0 0.578 5619502 0 5595 398 1 0.04906 0.17542 1131 0 0.578 5618587 0 5601 423 3 0.04685 0.17814 1132 0 0.580 5620389 0 5607 351 2 0.05541 0.17915 1133 0 0.574 5617159 0 5591 426 2 0.04984 0.17445 1134 0 0.573 5616384 0 5567 460 1 0.04582 0.18396 1135 0 0.575 5614979 0 5606 467 2 0.04730 0.17442 1136 0 0.570 5613714 0 5621 471 4 0.04645 0.16693 1137 0 0.571 5614418 0 5618 468 2 0.04757 0.17394 1138 0 0.572 5614191 0 5591 481 2 0.04737 0.17237 1139 0 0.566 5613139 0 5590 478 2 0.04792 0.17122 1140 0 0.566 5612600 0 5598 475 3 0.04721 0.16180 1141 0 0.569 5614061 0 5585 461 3 0.04934 0.15777 1142 0 0.564 5613334 0 5554 469 5 0.04977 0.15795 1143 0 0.565 5613981 0 5557 465 4 0.04564 0.15575 1144 0 0.568 5615910 0 5562 432 5 0.04668 0.15297 1145 0 0.564 5617531 0 5569 433 5 0.04553 0.16408 1146 0 0.563 5617837 0 5603 428 2 0.04452 0.16252 1147 0 0.566 5619207 0 5577 412 2 0.04486 0.16645 1148 0 0.563 5620542 0 5589 372 0 0.04864 0.16293 1149 0 0.561 5617730 0 5535 423 3 0.04651 0.18110 1150 0 0.563 5617955 0 5551 423 4 0.04684 0.17185 1151 0 0.561 5618731 0 5563 405 6 0.05016 0.17377 1152 0 0.559 5616629 0 5553 443 7 0.04665 0.16750 1153 0 0.564 5618085 0 5489 433 6 0.04629 0.15949 1154 0 0.562 5618472 0 5502 422 6 0.04600 0.17029 1155 0 0.556 5619698 0 5512 379 3 0.05077 0.18289 1156 0 0.559 5618633 0 5496 397 2 0.05036 0.18808 1157 0 0.559 5617718 0 5491 405 5 0.04840 0.17724 1158 0 0.556 5616970 0 5517 413 5 0.04678 0.17527 1159 0 0.557 5616328 0 5506 425 4 0.04635 0.16531 1160 0 0.558 5615460 0 5495 430 4 0.04554 0.15816 1161 0 0.552 5615609 0 5508 431 6 0.04692 0.15910 1162 0 0.557 5616325 0 5511 417 2 0.04692 0.16884 1163 0 0.560 5615605 0 5524 447 1 0.04466 0.16526 1164 0 0.557 5615988 0 5547 431 5 0.04737 0.15779 1165 0 0.556 5615424 0 5588 415 3 0.05348 0.16621 1166 0 0.557 5613901 0 5538 436 2 0.04987 0.15705 1167 0 0.554 5614176 0 5548 436 3 0.04732 0.16345 1168 0 0.555 5616389 0 5505 420 6 0.04704 0.16001 1169 0 0.556 5616762 0 5501 401 3 0.04730 0.16193 1170 0 0.552 5616141 0 5527 420 5 0.04832 0.17153 1171 0 0.551 5616667 0 5542 407 2 0.04620 0.17073 1172 0 0.556 5617267 0 5537 402 2 0.04726 0.15901 1173 0 0.553 5617113 0 5544 394 3 0.05010 0.15577 1174 0 0.550 5616469 0 5555 410 6 0.04929 0.15446 1175 0 0.553 5615543 0 5553 413 2 0.05056 0.16341 3611 OUT OF 3636 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.89 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.15 SPACE GROUP NUMBER 75 UNIT CELL PARAMETERS 73.683 73.683 110.104 90.000 90.000 90.000 REC. CELL PARAMETERS 0.013572 0.013572 0.009082 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS -8.684 15.889 -71.424 COORDINATES OF UNIT CELL B-AXIS -13.160 70.413 17.264 COORDINATES OF UNIT CELL C-AXIS 107.554 22.102 -8.160 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION 0.067 -0.004 0.011 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.159 LAB COORDINATES OF ROTATION AXIS 0.999987 -0.002728 0.004401 DIRECT BEAM COORDINATES (REC. ANGSTROEM) -0.003043 -0.000551 0.896189 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1229.17 1252.50 DETECTOR ORIGIN (PIXELS) AT 1234.59 1253.48 CRYSTAL TO DETECTOR DISTANCE (mm) 274.89 LAB COORDINATES OF DETECTOR X-AXIS 1.000000 0.000000 0.000000 LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 STANDARD DEVIATIONS OF BEAM DIVERGENCE AND REFLECTING RANGE OBTAINED FROM 3611 REFLECTION PROFILES AT 9 POSITIONS ON THE DETECTOR SURFACE. POSITION NUMBER 1 2 3 4 5 6 7 8 9 X-COORDINATE (pixel) 1231.0 2148.9 1880.1 1231.0 582.0 313.1 581.9 1231.0 1880.0 Y-COORDINATE (pixel) 1263.0 1263.0 1928.9 2204.8 1928.9 1263.0 597.1 321.2 597.0 NUMBER 887 259 375 401 318 247 352 414 315 SIGMAB (degree) 0.060 0.063 0.063 0.063 0.063 0.063 0.065 0.065 0.064 SIGMAR (degree) 0.128 0.124 0.114 0.127 0.128 0.115 0.120 0.142 0.148 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 3611 STRONG REFLECTIONS ***** 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 0 -2 -2 -2 -1 -1 -2 -2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 -2 -2 -2 -2 -1 0 0 0 -2 -3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 -1 -1 0 0 -2 -2 -2 -1 1 2 3 2 -1 -2 -3 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 -1 -1 0 -2 -2 -2 -1 0 3 6 8 5 0 -2 -3 0 0 0 0 0 0 1 1 1 1 0 0 0 -1 0 0 0 0 1 2 2 1 1 0 0 -1 -1 -2 -2 -1 -1 2 9 14 15 10 1 -2 -3 -3 0 0 0 0 1 1 1 1 0 0 0 0 -1 -1 0 0 1 2 3 2 2 1 0 0 -1 -1 -1 -1 -1 0 5 17 24 23 13 1 -2 -3 -3 0 0 0 0 1 1 1 1 1 0 0 0 0 0 0 0 0 2 3 2 2 1 0 0 -1 -1 -1 -1 -1 0 6 20 29 27 14 1 -2 -3 -3 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 1 2 2 1 1 0 0 -1 -1 -2 -2 -1 0 5 17 25 23 11 0 -2 -2 -3 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0 0 -1 -1 -1 -2 -1 0 3 12 17 14 6 0 -2 -2 -2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 -1 0 -1 -1 -1 -1 2 6 8 6 1 -1 -2 -2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 -2 -2 -1 0 1 2 1 -1 -2 -2 -2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 0 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 -1 -2 -1 -1 -1 -1 -2 0 0 0 0 0 0 -4 -3 -2 -1 -2 -3 -4 0 0 0 0 0 0 -4 -3 -3 -2 -1 -3 -3 0 0 0 0 0 0 -2 -2 -2 -1 -2 -2 -2 0 0 0 0 -4 -4 -3 -2 0 1 1 -2 -4 -4 0 0 0 -5 -4 -3 -2 0 1 1 -2 -3 -4 0 0 0 -3 -2 -2 -1 0 0 -1 -2 -2 -2 0 0 0 -4 -3 -3 -1 4 8 8 2 -3 -4 -5 0 0 -4 -3 -3 -1 3 7 7 1 -2 -4 -4 0 0 -2 -2 -1 0 2 3 1 -1 -2 -2 -2 0 -4 -3 -3 -2 3 12 21 20 9 -1 -4 -5 0 -4 -4 -3 -1 3 11 20 17 5 -2 -4 -4 0 -3 -2 -2 -1 2 7 8 4 0 -1 -2 -2 0 -3 -3 -3 -1 8 26 42 39 18 1 -4 -5 -5 -4 -3 -3 1 10 24 40 34 12 0 -3 -4 -3 -3 -3 -1 0 6 15 19 9 1 -1 -2 -2 -2 -3 -3 -2 0 14 45 71 62 27 2 -4 -5 -4 -4 -3 -2 3 19 45 71 57 19 1 -3 -4 -4 -3 -2 -1 2 11 29 38 17 2 -1 -2 -2 -2 -3 -3 -2 1 16 58 94 76 30 2 -4 -4 -4 -3 -3 -2 4 25 62100 75 22 1 -3 -4 -3 -3 -2 -1 3 17 47 62 24 2 -1 -2 -2 -2 -3 -3 -2 1 15 51 81 61 22 1 -4 -4 -4 -3 -3 -2 3 22 55 83 59 16 0 -3 -4 -3 -3 -2 -1 3 17 48 55 18 1 -1 -1 -2 -2 -3 -3 -2 0 10 33 45 30 10 -1 -4 -4 -3 -3 -3 -2 1 12 29 39 26 7 -1 -3 -4 -3 -2 -2 -2 1 11 27 24 7 0 -1 -2 -2 -2 -3 -3 -2 -1 4 14 16 9 2 -2 -4 -4 0 -3 -3 -2 -1 4 9 11 7 0 -2 -3 -3 0 -2 -2 -2 0 4 9 7 1 -1 -2 -2 -2 0 0 -2 -2 -2 0 3 3 1 -2 -3 -4 -3 0 0 -3 -3 -2 -1 1 1 0 -2 -3 -3 -3 0 0 -3 -2 -1 0 1 1 0 -1 -2 -2 -2 0 0 -3 -2 -2 -2 -1 -2 -2 -3 -3 -3 0 0 0 -3 -3 -2 -2 -1 -2 -2 -2 -3 -3 0 0 0 -2 -2 -2 -1 -1 -1 -1 -2 -2 -2 0 0 0 0 0 -2 -2 -2 -2 -2 -3 -2 0 0 0 0 0 0 -2 -3 -2 -2 -2 -3 -2 0 0 0 0 0 0 -3 -2 -2 -2 -2 -2 -1 0 0 0 0 0 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 -1 0 0 1 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -2 -1 -1 0 1 2 2 0 0 -1 -1 -1 0 -1 -1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -2 -1 -1 0 2 4 4 1 0 -1 -1 -1 0 -1 -1 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 -1 -1 -1 1 3 9 8 2 0 -1 -1 -1 -1 -1 0 0 0 1 2 2 1 0 0 0 0 -1 0 0 0 0 1 1 1 0 0 0 0 0 0 -1 -1 -1 1 6 15 12 2 0 -1 -1 -1 -1 -1 0 0 1 2 3 3 1 0 0 0 0 0 0 0 0 1 1 1 1 0 0 0 0 0 0 -1 -1 0 1 7 16 10 1 0 -1 -1 -1 -1 -1 0 0 1 2 3 2 1 0 0 0 0 0 -1 0 0 1 1 1 1 0 0 0 0 0 0 -2 -1 -1 1 5 9 5 0 0 -1 -1 -1 -1 -1 0 0 1 1 2 1 0 0 -1 0 0 -1 0 0 0 0 1 1 1 0 0 0 0 0 0 -1 -1 -1 0 2 3 1 0 -1 -1 -1 -1 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 1 0 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -2 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 -1 -1 0 0 0 0 0 0 0 0 21257 REFLECTION INTENSITIES INTEGRATED ****************************************************************************** PROCESSING OF IMAGES 1176 ... 1226 ****************************************************************************** USING 4 PROCESSORS *** DEFINITION OF SYMBOLS *** IER = ERROR CODE AFTER ACCESSING DATA IMAGE 0: NO ERROR -1: CANNOT OPEN OR READ IMAGE FILE -3: WRONG DATA FORMAT SCALE = SCALING FACTOR FOR THIS DATA IMAGE NBKG = NUMBER OF BACKGROUND PIXELS ON DATA IMAGE NOVL = NUMBER OF OVERLOADED REFLECTIONS ON DATA IMAGE NEWALD = NUMBER OF REFLECTIONS CLOSE TO THE EWALD SPHERE NSTRONG = NUMBER OF STRONG REFLECTIONS ON DATA IMAGE NREJ = NUMBER OF UNEXPECTED REFLECTIONS SIGMAB = BEAM_DIVERGENCE_E.S.D.=SIGMAB SIGMAR = REFLECTING_RANGE_E.S.D.=SIGMAR (MOSAICITY) IMAGE IER SCALE NBKG NOVL NEWALD NSTRONG NREJ SIGMAB SIGMAR 1176 0 0.550 5616548 0 5577 386 2 0.05136 0.15405 1177 0 0.549 5616768 0 5562 407 3 0.04734 0.16699 1178 0 0.555 5616927 0 5590 417 3 0.04687 0.16692 1179 0 0.551 5618184 0 5599 399 3 0.04720 0.15860 1180 0 0.552 5618920 0 5618 367 6 0.05262 0.15602 1181 0 0.555 5616627 0 5586 401 7 0.04911 0.15937 1182 0 0.550 5617031 0 5597 396 4 0.04924 0.15857 1183 0 0.550 5616530 0 5585 382 2 0.05186 0.16478 1184 0 0.552 5615909 0 5579 414 4 0.04997 0.15692 1185 0 0.548 5615141 0 5558 435 4 0.04657 0.16312 1186 0 0.549 5616906 0 5549 398 3 0.04960 0.16419 1187 0 0.552 5616879 0 5562 404 2 0.04823 0.16072 1188 0 0.546 5618342 0 5578 372 2 0.05212 0.15351 1189 0 0.548 5618018 0 5591 396 3 0.04795 0.14799 1190 0 0.553 5617958 0 5616 397 6 0.04962 0.15076 1191 0 0.550 5617432 0 5621 405 4 0.04789 0.15467 1192 0 0.550 5618433 0 5612 381 4 0.05208 0.15276 1193 0 0.555 5618111 0 5622 389 4 0.05131 0.15306 1194 0 0.549 5617627 0 5611 397 6 0.05154 0.14716 1195 0 0.551 5616317 0 5624 423 9 0.04823 0.14820 1196 0 0.550 5616663 0 5622 407 6 0.05254 0.15385 1197 0 0.544 5617245 0 5589 400 6 0.05099 0.15521 1198 0 0.552 5616514 0 5603 427 4 0.04633 0.15581 1199 0 0.547 5615591 0 5649 432 4 0.04684 0.15368 1200 0 0.546 5615800 0 5619 424 6 0.04847 0.15567 1201 0 0.552 5616574 0 5619 426 7 0.04733 0.14669 1202 0 0.547 5616221 0 5580 423 7 0.04798 0.14965 1203 0 0.547 5616144 0 5609 449 6 0.04508 0.15890 1204 0 0.548 5616574 0 5644 432 7 0.04740 0.15699 1205 0 0.544 5616590 0 5631 407 4 0.05017 0.14541 1206 0 0.543 5615539 0 5621 432 4 0.04709 0.15156 1207 0 0.544 5616190 0 5646 414 3 0.05009 0.15497 1208 0 0.547 5616100 0 5610 431 2 0.04749 0.15451 1209 0 0.544 5616330 0 5639 412 2 0.05035 0.15016 1210 0 0.547 5616254 0 5627 422 5 0.04929 0.15792 1211 0 0.548 5615746 0 5623 435 2 0.04581 0.14811 1212 0 0.546 5616415 0 5607 418 3 0.04882 0.16168 1213 0 0.550 5617093 0 5613 421 3 0.04675 0.15788 1214 0 0.552 5616833 0 5609 412 2 0.04740 0.15081 1215 0 0.547 5615991 0 5599 426 3 0.04676 0.14604 1216 0 0.546 5616077 0 5605 414 5 0.04690 0.14601 1217 0 0.548 5615596 0 5613 426 6 0.04546 0.14867 1218 0 0.544 5617490 0 5603 376 2 0.05254 0.14644 1219 0 0.548 5618166 0 5582 392 4 0.04973 0.15392 1220 0 0.547 5618773 0 5577 398 4 0.05000 0.15298 1221 0 0.542 5617427 0 5560 423 5 0.04827 0.14503 1222 0 0.547 5616688 0 5591 440 5 0.04711 0.14483 1223 0 0.549 5617185 0 5591 429 2 0.04744 0.14746 1224 0 0.545 5617088 0 5605 419 2 0.04969 0.14609 1225 0 0.551 5617750 0 5612 433 2 0.04680 0.15347 1226 0 0.547 5619540 0 5621 407 3 0.04603 0.14475 3588 OUT OF 3636 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.99 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.17 SPACE GROUP NUMBER 75 UNIT CELL PARAMETERS 73.688 73.688 110.118 90.000 90.000 90.000 REC. CELL PARAMETERS 0.013571 0.013571 0.009081 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS -8.690 15.906 -71.424 COORDINATES OF UNIT CELL B-AXIS -13.123 70.421 17.279 COORDINATES OF UNIT CELL C-AXIS 107.577 22.053 -8.178 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION 0.041 -0.005 -0.002 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.159 LAB COORDINATES OF ROTATION AXIS 0.999987 -0.002728 0.004401 DIRECT BEAM COORDINATES (REC. ANGSTROEM) -0.003043 -0.000551 0.896189 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1229.17 1252.50 DETECTOR ORIGIN (PIXELS) AT 1234.59 1253.48 CRYSTAL TO DETECTOR DISTANCE (mm) 274.89 LAB COORDINATES OF DETECTOR X-AXIS 1.000000 0.000000 0.000000 LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 STANDARD DEVIATIONS OF BEAM DIVERGENCE AND REFLECTING RANGE OBTAINED FROM 3588 REFLECTION PROFILES AT 9 POSITIONS ON THE DETECTOR SURFACE. POSITION NUMBER 1 2 3 4 5 6 7 8 9 X-COORDINATE (pixel) 1231.0 2148.9 1880.1 1231.0 582.0 313.1 581.9 1231.0 1880.0 Y-COORDINATE (pixel) 1263.0 1263.0 1928.9 2204.8 1928.9 1263.0 597.1 321.2 597.0 NUMBER 891 246 382 410 302 240 347 401 315 SIGMAB (degree) 0.062 0.065 0.064 0.064 0.064 0.064 0.066 0.067 0.065 SIGMAR (degree) 0.123 0.122 0.114 0.125 0.126 0.112 0.115 0.136 0.142 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 3588 STRONG REFLECTIONS ***** 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 -3 -2 -2 -1 -1 -2 -2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 -1 -1 0 0 0 0 0 -1 0 0 0 -2 -2 -2 -2 -1 0 0 0 -2 -3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 -1 -1 0 0 -2 -2 -2 -1 0 2 3 2 -1 -3 -3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 1 1 1 0 0 -1 0 -2 -2 -2 -1 0 3 6 7 6 1 -2 -3 0 0 0 0 0 1 1 1 0 0 0 0 0 -1 0 0 0 0 1 1 1 2 1 1 0 -1 -2 -2 -2 -1 -1 2 9 14 14 12 3 -2 -3 -3 0 0 0 0 1 1 1 1 0 0 0 0 0 -1 -1 0 0 1 2 2 2 1 1 0 -1 -1 -2 -1 -1 0 5 17 25 23 17 4 -2 -3 -3 0 0 0 1 1 1 0 0 1 0 0 0 0 0 0 0 0 1 2 2 2 1 1 -1 -1 -1 -1 -1 -1 0 6 20 30 27 19 4 -2 -3 -4 0 0 0 0 0 0 0 0 1 0 0 0 -1 0 0 0 0 1 1 2 1 1 0 0 -1 -1 -2 -2 -1 0 5 17 26 24 15 3 -2 -3 -4 0 0 0 0 1 0 1 1 0 0 0 0 0 -1 0 0 0 1 1 1 1 1 0 0 -1 0 -2 -1 -1 -1 3 12 18 16 9 1 -2 -3 -3 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 1 1 0 0 0 0 -1 0 -2 -2 -2 -1 2 7 9 7 3 -1 -2 -3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 -1 -1 -1 0 2 2 2 0 -2 -3 -2 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -2 -2 -1 -1 -1 -1 -1 -2 -2 -2 0 0 0 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 -2 -2 -1 -2 -2 -2 -2 0 0 0 0 0 0 -4 -3 -2 -2 -1 -3 -5 0 0 0 0 0 0 -3 -3 -2 -2 -2 -3 -4 0 0 0 0 0 0 -2 -2 -1 -1 -2 -2 -2 0 0 0 0 -4 -4 -4 -3 -1 1 1 -1 -4 -5 0 0 0 -4 -4 -3 -3 -1 1 1 -2 -4 -4 0 0 0 -3 -3 -2 -1 0 0 -1 -1 -2 -2 0 0 0 -4 -4 -3 -1 4 8 9 3 -3 -5 -5 0 0 -4 -4 -3 -1 3 8 8 2 -3 -4 -4 0 0 -3 -2 -2 0 2 3 1 -1 -2 -2 -2 0 -3 -3 -3 -2 3 12 21 22 11 -1 -4 -5 0 -4 -4 -3 -2 3 11 20 20 7 -2 -4 -5 0 -3 -3 -2 -1 2 7 9 4 0 -2 -2 -2 0 -4 -3 -3 -1 9 26 41 41 22 2 -4 -5 -5 -4 -4 -3 0 9 23 40 38 14 0 -4 -5 -4 -3 -3 -2 0 6 17 21 11 1 -2 -2 -2 -2 -3 -3 -3 0 15 47 70 64 33 4 -4 -5 -6 -4 -4 -3 3 19 43 69 63 23 0 -4 -4 -4 -3 -2 -2 1 12 30 41 19 1 -2 -2 -2 -2 -3 -3 -3 1 19 63 98 82 40 5 -4 -5 -5 -3 -3 -2 4 27 63100 85 27 1 -4 -4 -4 -2 -3 -1 3 17 47 65 27 2 -2 -2 -2 -2 -3 -3 -2 1 16 58 93 74 34 4 -4 -5 -5 -4 -3 -2 4 26 62 93 73 22 0 -4 -4 -4 -3 -3 -2 3 19 51 63 22 1 -2 -2 -2 -2 -3 -3 -3 0 11 39 58 44 19 1 -4 -5 -5 -4 -3 -2 2 16 37 50 36 10 -2 -4 -4 -3 -3 -3 -2 1 13 33 32 9 0 -2 -2 -2 -2 -3 -3 -3 -1 5 19 25 17 6 -2 -4 -5 0 -3 -3 -3 -1 6 14 17 11 2 -3 -4 -4 0 -3 -3 -2 0 6 13 10 2 -1 -2 -2 -2 0 0 -3 -3 -2 0 5 6 3 -1 -3 -5 -4 0 0 -3 -3 -2 0 2 3 1 -2 -3 -4 -3 0 0 -3 -3 -2 1 3 2 -1 -2 -2 -2 -1 0 0 -3 -3 -3 -2 -1 -1 -2 -3 -4 -4 0 0 0 -3 -3 -3 -2 -1 -1 -2 -3 -3 -3 0 0 0 -3 -3 -2 -1 -1 -1 -2 -2 -2 -2 0 0 0 0 0 -3 -3 -3 -3 -3 -4 -3 0 0 0 0 0 0 -3 -3 -3 -2 -3 -3 -3 0 0 0 0 0 0 -3 -2 -2 -2 -2 -2 -2 0 0 0 0 0 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 -2 -1 -1 -1 0 0 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 1 0 0 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -2 -1 -1 0 1 2 2 0 0 -1 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 -1 0 2 4 4 1 0 -1 -1 -1 -1 -1 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 -1 0 3 9 8 2 0 -1 -1 -1 -1 0 0 0 1 2 2 2 0 0 0 0 0 -1 0 0 0 0 1 1 0 0 0 0 0 0 0 -1 -1 -1 1 5 15 12 3 0 -1 -1 -1 -1 -1 0 0 1 2 3 2 1 0 0 0 0 -1 0 0 0 0 0 1 1 0 0 0 0 0 0 -1 -1 0 1 7 17 11 2 0 -1 -1 -1 -1 -1 0 0 1 2 2 1 0 0 0 0 0 -1 0 0 0 0 1 1 0 0 0 0 0 0 0 -2 -1 -1 1 5 11 6 0 0 -1 -1 -1 -1 -1 0 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 -1 -1 -1 0 2 4 2 0 0 -1 -1 -1 0 -1 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 1 0 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -2 -1 -1 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 -1 -1 -1 -1 -1 0 0 0 0 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21332 REFLECTION INTENSITIES INTEGRATED ****************************************************************************** PROCESSING OF IMAGES 1227 ... 1277 ****************************************************************************** USING 4 PROCESSORS *** DEFINITION OF SYMBOLS *** IER = ERROR CODE AFTER ACCESSING DATA IMAGE 0: NO ERROR -1: CANNOT OPEN OR READ IMAGE FILE -3: WRONG DATA FORMAT SCALE = SCALING FACTOR FOR THIS DATA IMAGE NBKG = NUMBER OF BACKGROUND PIXELS ON DATA IMAGE NOVL = NUMBER OF OVERLOADED REFLECTIONS ON DATA IMAGE NEWALD = NUMBER OF REFLECTIONS CLOSE TO THE EWALD SPHERE NSTRONG = NUMBER OF STRONG REFLECTIONS ON DATA IMAGE NREJ = NUMBER OF UNEXPECTED REFLECTIONS SIGMAB = BEAM_DIVERGENCE_E.S.D.=SIGMAB SIGMAR = REFLECTING_RANGE_E.S.D.=SIGMAR (MOSAICITY) IMAGE IER SCALE NBKG NOVL NEWALD NSTRONG NREJ SIGMAB SIGMAR 1227 0 0.548 5620526 0 5633 397 2 0.04819 0.15008 1228 0 0.550 5618913 0 5617 419 1 0.04677 0.14836 1229 0 0.550 5619364 0 5624 408 1 0.04846 0.15105 1230 0 0.550 5619940 0 5620 399 4 0.04754 0.14431 1231 0 0.555 5619104 0 5620 412 2 0.04764 0.14846 1232 0 0.551 5618857 0 5592 394 4 0.05037 0.14565 1233 0 0.551 5618856 0 5596 397 4 0.04961 0.15060 1234 0 0.552 5617917 0 5589 406 3 0.04862 0.15111 1235 0 0.550 5616307 0 5600 435 3 0.04653 0.14571 1236 0 0.553 5617112 0 5597 409 2 0.04926 0.14734 1237 0 0.553 5618061 0 5610 383 3 0.05157 0.14277 1238 0 0.553 5620009 0 5645 319 1 0.06156 0.14332 1239 0 0.553 5620710 0 5660 350 1 0.05300 0.14209 1240 0 0.555 5620057 0 5614 371 3 0.04762 0.14530 1241 0 0.557 5620225 0 5622 351 4 0.05340 0.14600 1242 0 0.554 5619922 0 5612 381 0 0.04774 0.14602 1243 0 0.554 5619306 0 5629 384 3 0.04810 0.14352 1244 0 0.556 5619207 0 5629 379 3 0.04857 0.14982 1245 0 0.559 5620190 0 5566 337 3 0.05292 0.14496 1246 0 0.559 5619168 0 5587 375 4 0.04766 0.13709 1247 0 0.565 5618555 0 5552 390 5 0.04647 0.15111 1248 0 0.560 5617215 0 5568 403 2 0.04639 0.14682 1249 0 0.562 5617353 0 5619 402 1 0.04749 0.14689 1250 0 0.562 5617108 0 5637 398 1 0.04812 0.14295 1251 0 0.556 5616604 0 5607 395 4 0.04964 0.14104 1252 0 0.562 5616532 0 5577 416 3 0.04652 0.14089 1253 0 0.562 5617183 0 5571 380 2 0.05062 0.14379 1254 0 0.561 5617019 0 5569 406 1 0.04738 0.14708 1255 0 0.564 5618363 0 5584 385 3 0.05044 0.14134 1256 0 0.561 5617136 0 5583 416 0 0.04723 0.14894 1257 0 0.561 5619249 0 5582 367 3 0.05408 0.14692 1258 0 0.568 5620935 0 5580 322 2 0.05948 0.14309 1259 0 0.565 5618313 0 5579 403 4 0.04895 0.14679 1260 0 0.570 5618510 0 5564 390 2 0.04846 0.14711 1261 0 0.569 5620411 0 5565 368 0 0.04848 0.14164 1262 0 0.568 5619622 0 5530 379 1 0.04825 0.14613 1263 0 0.572 5619893 0 5556 386 1 0.04744 0.14740 1264 0 0.568 5620403 0 5569 369 2 0.04796 0.14663 1265 0 0.576 5621545 0 5559 335 1 0.05308 0.15416 1266 0 0.567 5619456 0 5575 379 2 0.04980 0.14500 1267 0 0.573 5621701 0 5571 322 2 0.05774 0.14165 1268 0 0.575 5621095 0 5563 321 2 0.05836 0.14378 1269 0 0.570 5620176 0 5547 383 1 0.04677 0.14701 1270 0 0.574 5621558 0 5577 345 0 0.05160 0.14440 1271 0 0.573 5621256 0 5573 367 1 0.04755 0.14403 1272 0 0.571 5621039 0 5581 362 1 0.04810 0.14980 1273 0 0.574 5621735 0 5518 349 2 0.05128 0.14915 1274 0 0.572 5619909 0 5542 382 5 0.04659 0.14741 1275 0 0.574 5619791 0 5556 362 2 0.05005 0.14987 1276 0 0.578 5618188 0 5541 382 2 0.05019 0.15014 1277 0 0.571 5618141 0 5558 386 2 0.04772 0.14759 3496 OUT OF 3534 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 1.12 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.18 SPACE GROUP NUMBER 75 UNIT CELL PARAMETERS 73.705 73.705 110.115 90.000 90.000 90.000 REC. CELL PARAMETERS 0.013568 0.013568 0.009081 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS -8.702 15.950 -71.430 COORDINATES OF UNIT CELL B-AXIS -13.103 70.432 17.323 COORDINATES OF UNIT CELL C-AXIS 107.578 22.027 -8.187 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION 0.028 -0.006 -0.036 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.159 LAB COORDINATES OF ROTATION AXIS 0.999987 -0.002728 0.004401 DIRECT BEAM COORDINATES (REC. ANGSTROEM) -0.003043 -0.000551 0.896189 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1229.17 1252.50 DETECTOR ORIGIN (PIXELS) AT 1234.59 1253.48 CRYSTAL TO DETECTOR DISTANCE (mm) 274.89 LAB COORDINATES OF DETECTOR X-AXIS 1.000000 0.000000 0.000000 LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 STANDARD DEVIATIONS OF BEAM DIVERGENCE AND REFLECTING RANGE OBTAINED FROM 3496 REFLECTION PROFILES AT 9 POSITIONS ON THE DETECTOR SURFACE. POSITION NUMBER 1 2 3 4 5 6 7 8 9 X-COORDINATE (pixel) 1231.0 2148.9 1880.1 1231.0 582.0 313.1 581.9 1231.0 1880.0 Y-COORDINATE (pixel) 1263.0 1263.0 1928.9 2204.8 1928.9 1263.0 597.1 321.2 597.0 NUMBER 872 238 384 418 305 240 328 372 290 SIGMAB (degree) 0.064 0.066 0.065 0.066 0.065 0.065 0.068 0.068 0.066 SIGMAR (degree) 0.121 0.119 0.115 0.125 0.123 0.108 0.113 0.129 0.135 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 3496 STRONG REFLECTIONS ***** 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 -1 -1 -1 -1 -1 -1 0 0 0 0 0 0 -2 -2 -2 -2 -2 -2 -3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 0 0 0 0 0 -1 0 0 0 -2 -2 -2 -2 -1 -1 0 0 -1 -3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 0 1 0 0 0 0 0 0 -2 -2 -2 -1 0 1 2 2 0 -3 -4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 1 1 1 1 0 -1 0 -2 -2 -2 -1 0 3 6 7 7 2 -2 -3 0 0 0 0 0 0 0 0 1 0 0 0 0 -1 0 0 0 0 1 1 1 2 1 1 0 -1 -2 -1 -2 -1 -1 2 7 13 14 13 5 -2 -3 -4 0 0 0 0 0 0 1 0 0 0 0 -1 -1 -1 -1 0 0 1 1 2 2 2 1 0 -1 -2 -1 -2 -1 -1 3 14 23 22 18 7 -2 -4 -4 0 0 0 0 0 1 1 1 1 0 0 0 -1 0 0 0 0 1 1 2 2 1 1 0 -1 -2 -2 -1 -1 0 4 17 28 27 21 7 -2 -4 -4 0 0 0 0 0 1 1 1 1 0 0 0 0 -1 0 0 0 1 1 2 2 1 1 0 -1 -2 -2 -2 -1 -1 4 16 28 25 19 5 -2 -3 -4 0 0 0 0 0 1 1 0 0 0 0 0 0 -1 0 0 0 0 1 1 1 1 1 0 -1 -1 -2 -2 -1 -1 2 13 21 18 12 3 -2 -4 -3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 -1 -1 0 -2 -2 -2 -1 1 8 12 9 5 0 -3 -4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 -2 -2 -2 0 3 4 3 1 -2 -3 -2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 -2 -2 -2 -1 0 0 -1 -1 -3 -3 0 0 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 -3 -1 -2 -1 -2 -3 -3 0 0 0 0 0 0 -4 -4 -2 -2 -2 -3 -5 0 0 0 0 0 0 -4 -4 -2 -1 -2 -3 -5 0 0 0 0 0 0 -3 -2 -2 -1 -2 -2 -2 0 0 0 0 -4 -4 -3 -3 -1 1 1 -1 -4 -5 0 0 0 -5 -4 -4 -3 -1 2 2 -2 -4 -5 0 0 0 -3 -3 -2 -1 0 0 -1 -2 -2 -2 0 0 0 -4 -3 -3 -1 4 8 9 4 -3 -5 -6 0 0 -5 -4 -3 -1 3 8 9 2 -3 -5 -5 0 0 -3 -3 -2 0 3 3 2 -1 -2 -2 -2 0 -3 -3 -3 -2 3 12 21 22 12 0 -5 -6 0 -4 -4 -4 -2 3 11 20 21 9 -2 -5 -5 0 -4 -3 -2 -1 2 8 10 5 0 -2 -2 -2 0 -3 -3 -3 -1 9 27 41 41 25 3 -4 -6 -6 -4 -4 -3 0 9 23 40 40 17 0 -4 -5 -5 -3 -3 -2 0 6 17 22 12 1 -2 -2 -2 -2 -3 -4 -3 0 16 49 70 64 39 7 -4 -6 -6 -4 -4 -3 3 20 43 68 65 27 1 -4 -5 -5 -3 -3 -2 2 11 30 41 21 2 -2 -2 -2 -3 -4 -3 -3 1 20 66100 85 48 10 -4 -6 -6 -4 -4 -2 5 29 63100 88 33 1 -4 -5 -5 -3 -3 -2 3 17 45 64 29 2 -2 -2 -2 -3 -3 -3 -3 0 17 61 99 83 45 8 -4 -6 -6 -4 -3 -2 4 27 65 99 81 27 0 -4 -5 -5 -3 -2 -2 3 19 52 65 25 1 -2 -2 -2 -2 -3 -3 -3 -1 11 40 65 55 29 4 -5 -6 -6 -4 -4 -3 2 17 42 60 46 14 -1 -4 -5 -4 -4 -3 -2 2 15 37 38 12 0 -2 -3 -3 -2 -3 -3 -3 -2 5 20 31 26 13 0 -5 -6 0 -4 -4 -3 -1 7 18 24 17 4 -3 -4 -5 0 -4 -3 -2 0 8 17 14 3 -1 -2 -3 -3 0 0 -3 -3 -3 0 6 10 8 2 -4 -6 -5 0 0 -4 -4 -2 0 5 6 3 -1 -4 -4 -4 0 0 -3 -3 -2 2 5 3 -1 -2 -2 -2 -2 0 0 -3 -4 -4 -3 -1 0 -1 -3 -5 -4 0 0 0 -3 -4 -3 -2 -1 -1 -2 -3 -4 -4 0 0 0 -3 -3 -3 -1 0 -1 -2 -2 -3 -2 0 0 0 0 0 -4 -3 -3 -3 -3 -5 -5 0 0 0 0 0 0 -3 -3 -3 -3 -3 -4 -3 0 0 0 0 0 0 -3 -2 -2 -2 -3 -3 -2 0 0 0 0 0 0 0 -1 -1 -1 -1 -1 -1 0 0 0 0 0 0 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 -1 0 0 0 -1 -1 -1 0 0 0 0 0 -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -2 -1 -1 0 1 2 2 0 0 -1 -1 -1 0 -1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 -1 0 2 4 4 1 0 -1 0 -1 -1 -1 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 -1 -1 -1 1 3 8 7 2 0 -1 -1 -1 -1 -1 0 0 0 1 2 1 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 -2 -1 0 1 5 14 11 2 0 -1 -1 -1 -1 -1 0 0 1 2 2 1 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 -2 -1 -1 1 7 17 11 2 0 0 -1 -1 -1 0 0 0 1 2 2 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 -2 -1 -1 1 6 13 7 0 0 -1 -1 -1 -1 0 0 0 0 1 1 1 0 0 0 0 0 0 -1 0 0 0 1 1 0 0 0 0 0 0 0 -2 -2 -1 0 4 6 2 0 -1 -1 -1 -1 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -2 -1 0 1 2 0 -1 -1 -1 -1 -1 0 0 -1 0 0 0 1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -2 -1 -1 0 0 -1 -1 -1 -1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 -1 -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 21354 REFLECTION INTENSITIES INTEGRATED ****************************************************************************** PROCESSING OF IMAGES 1278 ... 1328 ****************************************************************************** USING 4 PROCESSORS *** DEFINITION OF SYMBOLS *** IER = ERROR CODE AFTER ACCESSING DATA IMAGE 0: NO ERROR -1: CANNOT OPEN OR READ IMAGE FILE -3: WRONG DATA FORMAT SCALE = SCALING FACTOR FOR THIS DATA IMAGE NBKG = NUMBER OF BACKGROUND PIXELS ON DATA IMAGE NOVL = NUMBER OF OVERLOADED REFLECTIONS ON DATA IMAGE NEWALD = NUMBER OF REFLECTIONS CLOSE TO THE EWALD SPHERE NSTRONG = NUMBER OF STRONG REFLECTIONS ON DATA IMAGE NREJ = NUMBER OF UNEXPECTED REFLECTIONS SIGMAB = BEAM_DIVERGENCE_E.S.D.=SIGMAB SIGMAR = REFLECTING_RANGE_E.S.D.=SIGMAR (MOSAICITY) IMAGE IER SCALE NBKG NOVL NEWALD NSTRONG NREJ SIGMAB SIGMAR 1278 0 0.579 5619132 0 5589 372 1 0.05254 0.13967 1279 0 0.580 5617646 0 5571 395 0 0.04947 0.14171 1280 0 0.579 5617346 0 5623 392 0 0.05236 0.14197 1281 0 0.586 5618182 0 5593 376 1 0.05403 0.14282 1282 0 0.582 5617097 0 5609 383 3 0.05237 0.14551 1283 0 0.582 5617495 0 5629 379 2 0.05174 0.14078 1284 0 0.582 5617109 0 5576 405 3 0.04922 0.14072 1285 0 0.586 5618144 0 5575 390 4 0.05295 0.14224 1286 0 0.583 5619404 0 5568 379 1 0.05287 0.14768 1287 0 0.583 5619605 0 5581 400 1 0.04827 0.15188 1288 0 0.587 5623391 0 5581 336 1 0.05419 0.15778 1289 0 0.586 5622795 0 5585 373 1 0.04601 0.14857 1290 0 0.588 5625121 0 5581 336 1 0.04822 0.14575 1291 0 0.592 5625827 0 5548 322 1 0.05108 0.13952 1292 0 0.589 5624187 0 5539 349 2 0.04811 0.13947 1293 0 0.590 5623196 0 5547 364 2 0.04825 0.14672 1294 0 0.597 5624134 0 5566 344 1 0.05045 0.14640 1295 0 0.595 5624667 0 5585 343 2 0.05068 0.14672 1296 0 0.594 5623452 0 5598 355 3 0.05066 0.14755 1297 0 0.596 5622255 0 5597 378 2 0.04997 0.14892 1298 0 0.599 5621009 0 5566 392 4 0.04796 0.14481 1299 0 0.596 5620963 0 5604 391 4 0.04652 0.14266 1300 0 0.601 5619612 0 5584 400 2 0.04863 0.14151 1301 0 0.599 5618054 0 5565 414 1 0.04969 0.14635 1302 0 0.600 5617499 0 5568 422 1 0.04965 0.14317 1303 0 0.606 5617726 0 5592 413 1 0.04923 0.14393 1304 0 0.602 5616775 0 5601 434 1 0.04745 0.14218 1305 0 0.602 5619429 0 5595 383 1 0.05349 0.14408 1306 0 0.608 5619566 0 5573 398 1 0.04970 0.14164 1307 0 0.603 5619768 0 5611 401 0 0.04868 0.14678 1308 0 0.606 5620471 0 5630 399 1 0.05122 0.14686 1309 0 0.610 5619975 0 5636 405 0 0.04925 0.14618 1310 0 0.608 5618790 0 5621 407 0 0.05003 0.14975 1311 0 0.613 5618976 0 5613 414 0 0.04805 0.14605 1312 0 0.615 5620343 0 5589 392 0 0.05026 0.14165 1313 0 0.613 5620453 0 5603 400 0 0.04839 0.14149 1314 0 0.617 5621402 0 5656 361 0 0.05418 0.14648 1315 0 0.621 5620445 0 5651 406 1 0.04772 0.14796 1316 0 0.619 5619562 0 5653 411 1 0.04981 0.14269 1317 0 0.623 5618902 0 5606 418 1 0.04697 0.14047 1318 0 0.619 5617073 0 5566 441 0 0.04738 0.13950 1319 0 0.619 5617488 0 5556 434 0 0.04763 0.13867 1320 0 0.623 5618710 0 5541 402 2 0.05316 0.13974 1321 0 0.618 5619282 0 5552 415 2 0.04886 0.14764 1322 0 0.625 5620070 0 5554 396 1 0.05124 0.15329 1323 0 0.629 5621394 0 5569 373 2 0.05265 0.15147 1324 0 0.623 5622911 0 5617 365 2 0.05119 0.14755 1325 0 0.635 5623226 0 5637 382 2 0.04765 0.15062 1326 0 0.630 5622747 0 5591 379 1 0.04738 0.14793 1327 0 0.632 5621725 0 5569 407 1 0.04560 0.14985 1328 0 0.636 5622138 0 5562 402 2 0.04762 0.14822 3495 OUT OF 3528 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 1.19 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.15 SPACE GROUP NUMBER 75 UNIT CELL PARAMETERS 73.729 73.729 110.118 90.000 90.000 90.000 REC. CELL PARAMETERS 0.013563 0.013563 0.009081 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS -8.714 15.986 -71.445 COORDINATES OF UNIT CELL B-AXIS -13.091 70.450 17.360 COORDINATES OF UNIT CELL C-AXIS 107.584 22.011 -8.196 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION 0.019 -0.009 -0.061 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.159 LAB COORDINATES OF ROTATION AXIS 0.999987 -0.002728 0.004401 DIRECT BEAM COORDINATES (REC. ANGSTROEM) -0.003043 -0.000551 0.896189 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1229.17 1252.50 DETECTOR ORIGIN (PIXELS) AT 1234.59 1253.48 CRYSTAL TO DETECTOR DISTANCE (mm) 274.89 LAB COORDINATES OF DETECTOR X-AXIS 1.000000 0.000000 0.000000 LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 STANDARD DEVIATIONS OF BEAM DIVERGENCE AND REFLECTING RANGE OBTAINED FROM 3495 REFLECTION PROFILES AT 9 POSITIONS ON THE DETECTOR SURFACE. POSITION NUMBER 1 2 3 4 5 6 7 8 9 X-COORDINATE (pixel) 1231.0 2148.9 1880.1 1231.0 582.0 313.1 581.9 1231.0 1880.0 Y-COORDINATE (pixel) 1263.0 1263.0 1928.9 2204.8 1928.9 1263.0 597.1 321.2 597.0 NUMBER 882 231 386 437 319 235 325 361 275 SIGMAB (degree) 0.064 0.067 0.065 0.066 0.065 0.065 0.069 0.068 0.067 SIGMAR (degree) 0.120 0.118 0.119 0.127 0.123 0.108 0.111 0.124 0.129 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 3495 STRONG REFLECTIONS ***** 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 -1 -1 -1 -1 -1 -1 0 0 0 0 0 0 0 -2 -2 -2 -1 -1 -1 -2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 -1 0 0 0 0 -1 0 0 0 0 0 -1 -2 -2 -2 -1 0 0 0 -2 -3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 -2 -2 -2 -1 0 2 2 2 0 -3 -4 0 0 0 0 0 0 0 0 1 0 0 0 0 0 -1 0 0 0 0 0 1 1 1 1 0 -1 0 -2 -2 -1 -1 0 2 5 6 5 2 -2 -3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 2 1 1 0 -1 -1 -1 -1 -1 -1 1 6 12 12 10 5 -1 -3 -4 0 0 0 0 0 1 1 1 0 0 0 0 -1 0 0 0 0 1 1 2 2 2 1 0 -1 -1 -1 -1 -1 -1 2 11 20 20 16 8 -1 -3 -4 0 0 0 0 0 0 1 1 0 0 0 0 0 -1 0 0 0 0 1 2 2 2 0 0 -1 -1 -2 -1 -1 0 3 14 26 26 19 8 -1 -3 -4 0 0 0 0 0 1 1 1 0 0 0 0 -1 -1 0 0 0 0 1 2 2 1 0 0 -1 -1 -2 -2 -1 0 3 14 27 25 17 7 -1 -4 -4 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 0 1 1 1 1 0 0 -1 -1 -2 -2 -1 -1 2 13 23 18 11 4 -2 -4 -3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 -1 -1 0 -1 -1 -2 -1 1 9 14 9 5 1 -3 -4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 -1 -1 0 0 -2 -2 -2 0 3 5 2 0 -2 -3 -3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 0 0 0 0 -1 -1 0 0 0 -2 -2 -2 -1 0 0 -1 -2 -3 -3 0 0 0 0 0 -1 0 0 0 0 1 1 0 0 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 -2 -1 -2 -2 -2 -3 -2 0 0 0 0 0 0 -4 -3 -2 -2 -2 -3 -5 0 0 0 0 0 0 -4 -3 -2 -2 -2 -3 -4 0 0 0 0 0 0 -3 -1 -1 -1 -2 -2 -2 0 0 0 0 -4 -3 -3 -3 -1 1 1 -1 -4 -5 0 0 0 -5 -4 -4 -2 0 2 2 -1 -4 -5 0 0 0 -3 -3 -2 -1 0 1 0 -1 -2 -3 0 0 0 -4 -3 -2 -1 3 7 8 4 -2 -5 -6 0 0 -4 -3 -3 -1 4 8 9 3 -3 -5 -5 0 0 -3 -2 -2 0 3 4 2 -1 -2 -3 -3 0 -4 -3 -3 -2 2 11 19 19 12 1 -4 -6 0 -4 -4 -3 -2 2 11 19 20 9 -1 -4 -5 0 -3 -3 -2 -1 2 8 10 6 0 -2 -2 -3 0 -3 -3 -3 -1 8 25 37 37 25 5 -4 -6 -6 -4 -4 -3 0 10 23 37 39 19 1 -4 -5 -5 -3 -3 -2 0 6 16 21 13 2 -2 -2 -2 -3 -2 -3 -3 0 15 46 66 61 40 11 -3 -6 -6 -4 -4 -3 3 20 42 63 63 31 3 -4 -5 -6 -3 -3 -2 1 10 27 39 22 3 -2 -3 -3 -3 -3 -3 -2 1 19 62 97 85 52 14 -3 -6 -6 -4 -3 -2 5 28 62 96 89 38 4 -4 -5 -5 -3 -3 -2 2 15 42 61 31 4 -1 -2 -2 -3 -3 -3 -3 0 16 58 98 87 52 14 -3 -6 -6 -4 -3 -2 4 27 64100 85 33 3 -4 -5 -5 -3 -3 -2 3 18 50 66 28 3 -2 -3 -3 -2 -3 -3 -3 -1 10 38 66 62 36 9 -4 -6 -5 -4 -3 -3 1 16 42 64 51 18 0 -4 -5 -4 -4 -3 -2 2 15 39 42 15 0 -2 -3 -3 -3 -3 -3 -3 -2 4 18 32 30 17 3 -5 -6 0 -4 -3 -3 -1 6 19 28 20 6 -2 -4 -5 0 -4 -3 -2 0 8 19 17 4 -1 -2 -3 -3 0 0 -3 -3 -3 0 5 10 10 4 -2 -5 -5 0 0 -4 -3 -2 0 5 7 4 0 -3 -5 -4 0 0 -4 -3 -1 2 5 4 0 -2 -3 -2 -2 0 0 -3 -4 -4 -2 -1 0 0 -2 -4 -4 0 0 0 -4 -4 -3 -2 -1 0 -1 -3 -4 -4 0 0 0 -3 -3 -3 -1 0 -1 -2 -2 -3 -2 0 0 0 0 0 -4 -3 -3 -2 -3 -4 -4 0 0 0 0 0 0 -3 -3 -3 -2 -3 -4 -4 0 0 0 0 0 0 -3 -2 -2 -2 -3 -3 -2 0 0 0 0 0 0 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 -2 -1 -1 0 0 0 0 -1 -1 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 -1 0 1 0 0 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 -1 0 1 2 1 0 0 -1 -1 -1 0 -1 0 0 0 1 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 -1 0 2 4 3 1 0 -1 -1 -1 -1 0 0 0 1 1 1 0 0 0 0 0 0 0 -1 0 0 0 1 0 0 0 0 0 0 0 0 -1 -1 -1 0 3 7 6 2 0 -1 -1 -1 -1 -1 0 0 1 1 2 1 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 0 0 -2 -1 -1 1 5 12 10 2 0 -1 -1 -1 -1 -1 0 0 1 1 2 1 0 0 0 0 0 0 -1 0 0 1 1 1 0 0 0 0 0 0 0 -2 -1 -1 1 7 17 12 2 0 -1 -1 -1 -1 0 0 0 1 2 2 1 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 -2 -2 -1 1 7 15 8 1 0 -1 -1 -1 -1 -1 0 0 0 1 1 1 0 0 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 -2 -2 -1 1 4 8 3 0 -1 -1 -1 -1 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -2 -1 0 1 3 1 -1 -1 -1 -1 -1 0 0 0 0 0 1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -2 -2 -1 0 0 -1 -1 -1 -1 -1 0 0 0 0 -1 0 0 0 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 -1 -1 -1 -1 -2 0 0 0 0 0 0 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 21289 REFLECTION INTENSITIES INTEGRATED ****************************************************************************** PROCESSING OF IMAGES 1329 ... 1379 ****************************************************************************** USING 4 PROCESSORS *** DEFINITION OF SYMBOLS *** IER = ERROR CODE AFTER ACCESSING DATA IMAGE 0: NO ERROR -1: CANNOT OPEN OR READ IMAGE FILE -3: WRONG DATA FORMAT SCALE = SCALING FACTOR FOR THIS DATA IMAGE NBKG = NUMBER OF BACKGROUND PIXELS ON DATA IMAGE NOVL = NUMBER OF OVERLOADED REFLECTIONS ON DATA IMAGE NEWALD = NUMBER OF REFLECTIONS CLOSE TO THE EWALD SPHERE NSTRONG = NUMBER OF STRONG REFLECTIONS ON DATA IMAGE NREJ = NUMBER OF UNEXPECTED REFLECTIONS SIGMAB = BEAM_DIVERGENCE_E.S.D.=SIGMAB SIGMAR = REFLECTING_RANGE_E.S.D.=SIGMAR (MOSAICITY) IMAGE IER SCALE NBKG NOVL NEWALD NSTRONG NREJ SIGMAB SIGMAR 1329 0 0.634 5621675 0 5568 400 1 0.04824 0.14163 1330 0 0.636 5621641 0 5572 395 1 0.05076 0.14466 1331 0 0.640 5623079 0 5590 366 1 0.05139 0.13503 1332 0 0.635 5623687 0 5583 347 0 0.05410 0.14583 1333 0 0.635 5624397 0 5556 335 0 0.05473 0.15798 1334 0 0.641 5623908 0 5590 380 0 0.04658 0.15726 1335 0 0.637 5623433 0 5547 358 0 0.05258 0.15116 1336 0 0.644 5622199 0 5550 401 0 0.04812 0.15014 1337 0 0.643 5619932 0 5558 422 0 0.04622 0.15039 1338 0 0.641 5618668 0 5561 424 0 0.04804 0.14798 1339 0 0.648 5619162 0 5611 411 0 0.04992 0.14605 1340 0 0.647 5619408 0 5637 405 0 0.05188 0.14831 1341 0 0.644 5619959 0 5631 394 0 0.05174 0.14948 1342 0 0.649 5619830 0 5650 421 0 0.04712 0.15068 1343 0 0.646 5621496 0 5615 396 0 0.04769 0.15106 1344 0 0.648 5621716 0 5610 407 0 0.04785 0.15912 1345 0 0.654 5621842 0 5583 402 0 0.04870 0.16130 1346 0 0.652 5622635 0 5596 374 0 0.05104 0.15318 1347 0 0.660 5621484 0 5608 381 1 0.05140 0.15649 1348 0 0.657 5620764 0 5615 375 1 0.05243 0.15285 1349 0 0.655 5619748 0 5581 402 0 0.05008 0.15104 1350 0 0.662 5619471 0 5553 400 1 0.05087 0.15309 1351 0 0.655 5618693 0 5543 394 0 0.05301 0.15970 1352 0 0.657 5618441 0 5577 420 0 0.04977 0.15718 1353 0 0.661 5618752 0 5594 426 0 0.04898 0.15798 1354 0 0.658 5618485 0 5617 419 0 0.05133 0.15576 1355 0 0.660 5618850 0 5614 409 0 0.05042 0.15100 1356 0 0.661 5618733 0 5591 430 0 0.04771 0.15038 1357 0 0.664 5620393 0 5634 405 0 0.04964 0.15424 1358 0 0.664 5619945 0 5665 406 1 0.05078 0.15051 1359 0 0.668 5620616 0 5669 413 0 0.04868 0.15677 1360 0 0.666 5620505 0 5673 389 0 0.05175 0.16030 1361 0 0.667 5619975 0 5672 386 0 0.05331 0.16117 1362 0 0.675 5619549 0 5659 429 0 0.04891 0.16567 1363 0 0.672 5617557 0 5648 409 1 0.05286 0.15485 1364 0 0.671 5615985 0 5590 444 0 0.05117 0.15299 1365 0 0.675 5614562 0 5590 474 0 0.04917 0.14479 1366 0 0.672 5613930 0 5582 490 0 0.04756 0.14507 1367 0 0.674 5614628 0 5588 462 0 0.04928 0.15049 1368 0 0.676 5616737 0 5587 454 0 0.04853 0.15202 1369 0 0.676 5617734 0 5581 392 0 0.05614 0.15371 1370 0 0.679 5617270 0 5630 395 0 0.05613 0.15793 1371 0 0.679 5617546 0 5608 415 0 0.05107 0.15846 1372 0 0.676 5616799 0 5617 450 0 0.05059 0.16507 1373 0 0.686 5617406 0 5624 449 3 0.04891 0.15374 1374 0 0.679 5618406 0 5637 420 2 0.04933 0.15558 1375 0 0.684 5618539 0 5599 400 0 0.05332 0.15524 1376 0 0.688 5619028 0 5609 410 0 0.05252 0.15412 1377 0 0.679 5619665 0 5569 416 0 0.04910 0.16240 1378 0 0.689 5621253 0 5586 382 0 0.05181 0.16028 1379 0 0.687 5623011 0 5545 368 0 0.05112 0.16134 3530 OUT OF 3559 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 1.27 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.13 SPACE GROUP NUMBER 75 UNIT CELL PARAMETERS 73.760 73.760 110.117 90.000 90.000 90.000 REC. CELL PARAMETERS 0.013557 0.013557 0.009081 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS -8.718 16.021 -71.469 COORDINATES OF UNIT CELL B-AXIS -13.075 70.477 17.394 COORDINATES OF UNIT CELL C-AXIS 107.589 21.983 -8.196 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION 0.006 -0.006 -0.083 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.159 LAB COORDINATES OF ROTATION AXIS 0.999987 -0.002728 0.004401 DIRECT BEAM COORDINATES (REC. ANGSTROEM) -0.003043 -0.000551 0.896189 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1229.17 1252.50 DETECTOR ORIGIN (PIXELS) AT 1234.59 1253.48 CRYSTAL TO DETECTOR DISTANCE (mm) 274.89 LAB COORDINATES OF DETECTOR X-AXIS 1.000000 0.000000 0.000000 LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 STANDARD DEVIATIONS OF BEAM DIVERGENCE AND REFLECTING RANGE OBTAINED FROM 3530 REFLECTION PROFILES AT 9 POSITIONS ON THE DETECTOR SURFACE. POSITION NUMBER 1 2 3 4 5 6 7 8 9 X-COORDINATE (pixel) 1231.0 2148.9 1880.1 1231.0 582.0 313.1 581.9 1231.0 1880.0 Y-COORDINATE (pixel) 1263.0 1263.0 1928.9 2204.8 1928.9 1263.0 597.1 321.2 597.0 NUMBER 883 226 392 452 333 248 330 354 260 SIGMAB (degree) 0.065 0.068 0.065 0.066 0.065 0.066 0.069 0.069 0.067 SIGMAR (degree) 0.122 0.120 0.122 0.129 0.126 0.109 0.114 0.124 0.127 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 3530 STRONG REFLECTIONS ***** 0 0 0 0 0 0 0 -1 0 1 0 0 0 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 -2 -2 -2 -1 -1 -2 -3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -2 -2 -1 -1 -1 0 0 0 -1 -3 0 0 0 -1 0 0 0 0 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 -1 -1 0 0 -2 -1 -1 -1 0 2 2 2 0 -3 -3 0 -1 0 0 0 0 1 0 0 0 0 0 0 0 -1 -1 -1 0 0 0 1 1 1 1 0 -1 0 -1 -1 -1 -1 0 2 5 6 5 2 -2 -4 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 1 2 2 2 1 0 -1 -1 -1 -2 -2 -1 0 5 11 12 9 5 0 -3 -3 -1 0 0 0 0 1 1 1 0 0 0 0 -1 -1 0 0 0 0 1 3 3 2 1 0 -1 -2 -1 -2 -1 -1 1 9 19 20 15 8 0 -3 -4 0 0 0 0 0 1 1 1 1 0 0 0 -1 0 0 0 0 0 1 3 3 2 1 0 -1 -1 -1 -1 -1 -1 2 12 26 27 18 8 0 -3 -5 0 0 0 0 0 1 1 1 1 0 0 0 0 0 0 -1 0 1 1 3 3 1 0 0 -1 -2 -1 -1 -1 -1 2 13 29 28 17 7 0 -4 -4 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 1 2 2 1 0 -1 -1 -1 -1 -2 -1 -1 1 12 26 21 11 4 -2 -4 -3 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 0 1 2 1 0 0 -1 -1 0 -1 -2 -1 -1 1 9 17 11 5 1 -3 -4 0 0 -1 0 0 0 0 0 0 0 0 0 -1 0 0 -1 0 0 0 1 1 1 0 -1 -1 -1 0 0 -2 -2 -1 0 4 7 3 1 -1 -3 -3 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 0 -2 -2 -2 -2 0 1 -1 -2 -3 -3 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 0 -3 -2 -2 -1 -2 -3 -3 0 0 0 0 0 0 -3 -3 -2 -2 -1 -3 -4 0 0 0 0 0 0 -4 -3 -2 -1 -1 -3 -4 0 0 0 0 0 0 -3 -2 -1 -1 -1 -2 -2 0 0 0 0 -4 -4 -3 -2 -1 1 1 0 -4 -5 0 0 0 -4 -4 -4 -3 0 2 2 -1 -4 -5 0 0 0 -3 -3 -3 -1 1 1 0 -1 -2 -3 0 0 0 -3 -3 -3 0 3 7 7 5 -1 -5 -6 0 0 -4 -4 -3 -1 4 8 9 4 -2 -5 -5 0 0 -3 -3 -2 0 4 5 3 0 -2 -3 -3 0 -3 -3 -3 -2 2 10 17 19 13 2 -5 -6 0 -4 -4 -3 -2 3 11 19 21 12 0 -5 -6 0 -4 -3 -3 -2 2 8 12 8 1 -2 -3 -3 0 -3 -3 -3 -1 7 23 36 36 25 8 -3 -6 -6 -4 -4 -3 0 10 23 36 39 22 3 -4 -6 -5 -4 -3 -2 0 5 17 23 16 4 -2 -3 -3 -3 -3 -3 -2 0 14 43 63 59 40 14 -2 -6 -7 -4 -4 -3 3 20 42 62 63 34 5 -4 -6 -5 -3 -3 -2 1 10 27 40 26 6 -1 -3 -3 -3 -3 -3 -3 0 18 60 95 84 53 19 -1 -6 -7 -4 -3 -3 4 28 63 94 87 42 7 -4 -6 -6 -3 -3 -2 2 14 40 61 35 6 -2 -3 -3 -3 -3 -3 -3 0 15 56 98 91 55 18 -1 -6 -6 -3 -3 -3 3 26 65100 86 37 6 -4 -6 -5 -3 -3 -2 2 17 48 67 32 5 -2 -3 -3 -3 -3 -3 -3 -1 9 37 68 68 41 13 -2 -7 -6 -3 -3 -3 1 16 44 68 55 23 3 -4 -6 -5 -3 -3 -2 2 15 39 46 19 2 -2 -3 -3 -2 -3 -3 -3 -2 3 17 33 35 21 6 -4 -6 0 -3 -3 -3 -1 6 21 32 24 9 0 -4 -5 0 -3 -3 -3 0 8 21 22 7 -1 -2 -3 -3 0 0 -3 -3 -3 0 5 11 12 6 0 -5 -6 0 0 -4 -3 -2 0 7 11 7 1 -3 -5 -5 0 0 -4 -3 -2 2 7 6 1 -2 -3 -3 -3 0 0 -4 -4 -4 -3 -1 1 1 -1 -4 -5 0 0 0 -3 -4 -3 -2 0 1 0 -2 -4 -4 0 0 0 -3 -3 -2 -1 0 0 -1 -2 -3 -3 0 0 0 0 0 -4 -4 -3 -3 -3 -3 -4 0 0 0 0 0 0 -3 -3 -3 -2 -2 -4 -4 0 0 0 0 0 0 -3 -2 -2 -2 -2 -3 -2 0 0 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 0 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -2 -1 -1 0 1 1 0 0 0 -1 -1 0 0 -1 0 0 0 1 0 0 0 0 -1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 -2 -2 -1 0 1 2 2 1 0 0 -1 -1 0 0 -1 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 -1 0 1 4 4 1 0 -1 -1 -1 -1 0 0 0 0 1 1 1 1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 -1 0 2 6 7 2 0 -1 -1 -1 -1 0 0 0 1 1 2 1 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 -1 -1 -1 1 4 11 11 3 0 -1 -1 -1 -1 -1 0 0 1 1 2 2 1 0 0 0 -1 -1 -1 0 0 0 1 1 1 0 0 0 0 0 0 -2 -1 -1 1 6 17 13 2 0 -1 -1 -2 -1 -1 -1 0 1 1 2 1 0 0 0 0 -1 -1 -1 0 0 0 0 1 0 0 0 0 0 0 0 -2 -2 -1 1 7 17 11 1 0 -1 -1 -2 -1 -1 -1 0 0 1 2 1 0 0 0 0 0 -1 0 0 0 1 0 0 1 0 0 0 0 0 0 -2 -2 -1 1 5 11 6 0 0 -1 -1 -2 0 -1 -1 0 0 1 1 1 0 0 0 0 0 0 -1 0 0 0 1 0 0 0 0 0 0 0 0 0 -2 -1 0 2 4 2 -1 -1 -1 -1 -1 0 0 -1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 -2 -2 -1 0 0 0 -1 -1 -2 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 -1 -1 -1 -1 -2 0 0 0 0 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 -1 0 -1 0 0 0 21304 REFLECTION INTENSITIES INTEGRATED ****************************************************************************** PROCESSING OF IMAGES 1380 ... 1430 ****************************************************************************** USING 4 PROCESSORS *** DEFINITION OF SYMBOLS *** IER = ERROR CODE AFTER ACCESSING DATA IMAGE 0: NO ERROR -1: CANNOT OPEN OR READ IMAGE FILE -3: WRONG DATA FORMAT SCALE = SCALING FACTOR FOR THIS DATA IMAGE NBKG = NUMBER OF BACKGROUND PIXELS ON DATA IMAGE NOVL = NUMBER OF OVERLOADED REFLECTIONS ON DATA IMAGE NEWALD = NUMBER OF REFLECTIONS CLOSE TO THE EWALD SPHERE NSTRONG = NUMBER OF STRONG REFLECTIONS ON DATA IMAGE NREJ = NUMBER OF UNEXPECTED REFLECTIONS SIGMAB = BEAM_DIVERGENCE_E.S.D.=SIGMAB SIGMAR = REFLECTING_RANGE_E.S.D.=SIGMAR (MOSAICITY) IMAGE IER SCALE NBKG NOVL NEWALD NSTRONG NREJ SIGMAB SIGMAR 1380 0 0.686 5621884 0 5537 398 3 0.04866 0.15189 1381 0 0.696 5621613 0 5544 409 3 0.04754 0.15783 1382 0 0.688 5622351 0 5541 381 0 0.05002 0.16625 1383 0 0.697 5623070 0 5500 362 0 0.05229 0.17031 1384 0 0.694 5622690 0 5532 352 0 0.05504 0.16708 1385 0 0.691 5621930 0 5500 393 2 0.04814 0.15955 1386 0 0.697 5622077 0 5513 395 0 0.04788 0.16084 1387 0 0.691 5621053 0 5525 395 3 0.04913 0.16013 1388 0 0.696 5619656 0 5550 421 1 0.04987 0.16379 1389 0 0.698 5619206 0 5587 433 0 0.04774 0.16603 1390 0 0.695 5618203 0 5623 452 4 0.04813 0.15807 1391 0 0.696 5617170 0 5631 454 1 0.04996 0.16043 1392 0 0.702 5617215 0 5644 450 1 0.04953 0.15875 1393 0 0.693 5617279 0 5644 423 4 0.05346 0.16443 1394 0 0.704 5617476 0 5646 435 2 0.05068 0.16335 1395 0 0.703 5617419 0 5632 428 2 0.05261 0.16126 1396 0 0.705 5617969 0 5603 388 2 0.05618 0.16592 1397 0 0.704 5618240 0 5581 428 3 0.04845 0.15892 1398 0 0.705 5617839 0 5563 419 2 0.05162 0.16688 1399 0 0.705 5618401 0 5550 429 2 0.04873 0.16877 1400 0 0.705 5619166 0 5542 431 2 0.04751 0.16559 1401 0 0.706 5620406 0 5516 392 2 0.05109 0.16125 1402 0 0.712 5619658 0 5512 356 1 0.05753 0.18365 1403 0 0.706 5620823 0 5508 377 3 0.05154 0.16752 1404 0 0.709 5620354 0 5476 406 1 0.04970 0.17755 1405 0 0.713 5620340 0 5531 424 2 0.04831 0.17825 1406 0 0.712 5619263 0 5568 425 0 0.04841 0.18560 1407 0 0.711 5618648 0 5559 443 6 0.04674 0.16256 1408 0 0.715 5617762 0 5572 394 1 0.05550 0.17901 1409 0 0.712 5617282 0 5611 420 3 0.05325 0.16554 1410 0 0.723 5616808 0 5649 431 2 0.05277 0.16560 1411 0 0.717 5616437 0 5679 455 0 0.04884 0.17472 1412 0 0.717 5616194 0 5659 474 2 0.04765 0.17634 1413 0 0.726 5617613 0 5627 432 6 0.05069 0.16380 1414 0 0.720 5616085 0 5610 448 4 0.05000 0.16807 1415 0 0.725 5614950 0 5599 448 4 0.05158 0.16747 1416 0 0.727 5615863 0 5589 442 6 0.05057 0.15816 1417 0 0.719 5614792 0 5562 463 5 0.04953 0.16356 1418 0 0.728 5614904 0 5546 451 1 0.05134 0.16940 1419 0 0.722 5614804 0 5533 452 0 0.05153 0.18312 1420 0 0.723 5615977 0 5554 407 0 0.05450 0.19377 1421 0 0.729 5617926 0 5568 410 3 0.05257 0.17754 1422 0 0.727 5616860 0 5574 440 3 0.04981 0.18529 1423 0 0.728 5616849 0 5562 418 3 0.05321 0.18372 1424 0 0.732 5617983 0 5547 431 3 0.04990 0.18940 1425 0 0.726 5616377 0 5532 455 7 0.04923 0.18176 1426 0 0.732 5615331 0 5536 464 5 0.05009 0.17950 1427 0 0.735 5614530 0 5530 445 5 0.05285 0.16714 1428 0 0.737 5613285 0 5598 465 7 0.05309 0.16334 1429 0 0.744 5613683 0 5613 482 2 0.05087 0.16967 1430 0 0.741 5613188 0 5645 480 5 0.04937 0.16032 3592 OUT OF 3621 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 1.34 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.15 SPACE GROUP NUMBER 75 UNIT CELL PARAMETERS 73.789 73.789 110.122 90.000 90.000 90.000 REC. CELL PARAMETERS 0.013552 0.013552 0.009081 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS -8.710 16.055 -71.493 COORDINATES OF UNIT CELL B-AXIS -13.059 70.503 17.423 COORDINATES OF UNIT CELL C-AXIS 107.601 21.952 -8.179 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION -0.008 0.005 -0.102 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.159 LAB COORDINATES OF ROTATION AXIS 0.999987 -0.002728 0.004401 DIRECT BEAM COORDINATES (REC. ANGSTROEM) -0.003043 -0.000551 0.896189 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1229.17 1252.50 DETECTOR ORIGIN (PIXELS) AT 1234.59 1253.48 CRYSTAL TO DETECTOR DISTANCE (mm) 274.89 LAB COORDINATES OF DETECTOR X-AXIS 1.000000 0.000000 0.000000 LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 STANDARD DEVIATIONS OF BEAM DIVERGENCE AND REFLECTING RANGE OBTAINED FROM 3592 REFLECTION PROFILES AT 9 POSITIONS ON THE DETECTOR SURFACE. POSITION NUMBER 1 2 3 4 5 6 7 8 9 X-COORDINATE (pixel) 1231.0 2148.9 1880.1 1231.0 582.0 313.1 581.9 1231.0 1880.0 Y-COORDINATE (pixel) 1263.0 1263.0 1928.9 2204.8 1928.9 1263.0 597.1 321.2 597.0 NUMBER 901 221 410 479 350 247 325 356 255 SIGMAB (degree) 0.065 0.069 0.065 0.065 0.065 0.066 0.069 0.069 0.067 SIGMAR (degree) 0.127 0.123 0.125 0.132 0.128 0.113 0.118 0.125 0.127 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 3592 STRONG REFLECTIONS ***** 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 0 -1 -1 -1 -1 0 -1 -2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 -1 -1 -1 -1 -1 0 0 0 -1 -2 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 1 1 1 0 0 -1 0 0 -1 -1 -1 -1 0 2 2 2 0 -2 -3 0 -1 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 2 2 1 1 0 -1 0 -1 -1 -1 -1 -1 2 5 6 4 2 -1 -4 0 -1 0 0 0 0 1 1 1 0 0 0 0 0 -1 -1 0 0 0 1 3 3 2 1 0 -1 -1 -1 -1 -1 -1 0 4 10 12 8 5 0 -4 -4 0 0 0 0 0 1 1 1 0 0 0 0 -1 -1 -1 0 0 0 1 3 4 2 1 0 -1 -2 -2 -1 -1 -1 1 7 17 20 13 7 0 -3 -4 0 0 0 0 1 1 1 1 0 0 0 0 -1 -1 0 0 0 0 1 3 4 2 1 0 -1 -2 -2 -1 -1 -1 1 9 24 27 17 7 0 -4 -4 0 0 0 0 0 1 1 1 1 0 0 -1 -1 -1 0 0 0 0 2 4 3 2 0 -1 -2 -1 -1 -1 -1 -1 1 11 28 29 16 6 0 -4 -4 0 0 0 0 0 1 1 1 1 0 0 -1 -1 -1 0 -1 0 0 2 3 2 1 0 -1 -2 -2 -2 -2 -1 -1 1 11 26 23 11 3 -1 -4 -4 0 0 0 0 0 0 1 0 0 0 0 -1 0 -1 -1 -1 0 0 1 2 2 0 0 -1 -2 0 -1 -2 -2 -1 0 8 18 14 5 0 -3 -4 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 -1 0 0 0 1 2 1 0 -1 -1 -1 0 0 -2 -2 -2 -1 3 8 5 1 -2 -3 -3 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 -1 0 0 1 0 0 -1 -1 0 0 0 -2 -2 -2 -2 0 1 0 -2 -3 -3 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 0 -2 -2 -2 -1 -1 -3 -3 0 0 0 0 0 0 -3 -3 -2 -2 -1 -2 -3 0 0 0 0 0 0 -4 -3 -2 -1 -1 -3 -5 0 0 0 0 0 0 -3 -2 -1 0 -1 -2 -3 0 0 0 0 -3 -2 -2 -2 -1 1 1 0 -3 -5 0 0 0 -4 -4 -3 -3 0 1 2 -1 -4 -5 0 0 0 -4 -3 -3 -2 0 2 1 -1 -2 -3 0 0 0 -3 -3 -2 -1 2 6 7 4 -1 -5 -5 0 0 -3 -3 -3 -1 3 8 9 5 -2 -5 -5 0 0 -3 -3 -2 -1 4 6 4 1 -2 -3 -4 0 -2 -2 -3 -2 2 9 16 17 12 3 -4 -6 0 -3 -3 -3 -2 3 11 18 21 13 1 -4 -6 0 -3 -3 -2 -2 2 9 13 10 3 -1 -3 -3 0 -2 -2 -2 -1 6 21 33 33 23 9 -2 -6 -6 -3 -3 -3 0 9 23 34 37 24 4 -4 -6 -6 -3 -3 -2 0 5 17 25 18 5 -1 -3 -3 -3 -2 -2 -2 0 12 40 60 56 37 15 -1 -6 -7 -3 -3 -3 2 19 42 59 60 36 8 -4 -6 -6 -3 -3 -2 1 9 27 41 29 8 -1 -3 -3 -3 -2 -3 -2 0 16 57 92 82 51 20 0 -6 -6 -3 -3 -3 4 28 62 91 84 44 11 -3 -6 -6 -3 -3 -2 2 14 38 61 38 9 -1 -3 -3 -4 -2 -2 -2 0 14 54 98 93 55 20 0 -6 -6 -3 -3 -3 3 26 65100 86 41 10 -3 -6 -6 -3 -3 -2 2 16 46 68 36 8 -1 -3 -3 -3 -3 -3 -3 -1 8 34 67 70 42 15 -1 -6 -5 -3 -3 -3 1 16 45 70 57 27 7 -3 -6 -5 -3 -3 -2 1 14 38 49 22 4 -2 -3 -4 -3 -3 -3 -3 -2 3 15 33 36 22 7 -2 -6 0 -3 -4 -3 -2 6 21 34 27 12 2 -4 -6 0 -3 -3 -3 0 8 21 24 9 1 -2 -3 -4 0 0 -3 -3 -3 -1 4 11 12 7 1 -4 -5 0 0 -3 -3 -2 0 7 12 9 3 -1 -5 -5 0 0 -3 -3 -2 2 7 8 2 -1 -2 -3 -3 0 0 -3 -4 -3 -3 -1 1 1 -1 -4 -5 0 0 0 -4 -4 -3 -2 0 2 1 -1 -3 -4 0 0 0 -2 -3 -3 -1 1 1 -1 -2 -3 -3 0 0 0 0 0 -4 -3 -3 -3 -3 -4 -4 0 0 0 0 0 0 -4 -3 -2 -1 -2 -3 -3 0 0 0 0 0 0 -3 -3 -1 -1 -3 -3 -3 0 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 0 0 0 0 -1 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 -2 -1 -1 0 1 1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 -1 0 1 1 0 0 -1 -1 -1 0 0 0 0 0 0 1 1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -2 -1 -1 0 1 3 3 1 0 -1 -1 -1 0 -1 -1 0 0 1 1 1 0 0 0 0 -1 0 0 -1 0 0 1 1 0 0 0 0 0 0 0 -2 -1 -1 0 1 5 5 2 0 -1 -1 -1 -2 -1 -1 0 0 1 2 1 0 0 0 0 -1 0 0 -1 0 0 1 1 0 0 0 0 0 0 0 -2 -1 -1 0 2 7 7 3 0 -1 -1 -2 -1 -1 -1 0 0 1 2 2 1 0 0 -1 -1 0 0 0 0 0 1 1 1 0 0 0 0 0 0 -2 -2 -1 0 3 11 12 3 0 -1 -1 -1 -2 -1 -1 0 0 1 3 2 1 0 0 0 0 0 0 0 0 0 1 1 1 1 0 0 0 0 -1 -2 -2 -1 1 6 18 16 4 0 -1 -1 -1 -2 -1 -1 0 0 1 3 2 1 0 0 0 -1 -1 -1 0 0 0 1 1 1 0 0 0 0 0 0 -2 -2 -1 1 7 18 14 3 0 -1 -1 -2 -2 -1 -1 0 0 1 3 2 1 0 0 -1 -1 0 0 0 0 0 0 1 1 0 0 0 0 0 0 -2 -2 -1 1 5 12 9 1 -1 -1 -1 -2 0 0 0 0 0 1 2 1 0 0 0 -1 -1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 -2 -1 0 2 6 3 0 -1 -1 -2 -1 0 0 -1 0 0 0 1 1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -2 -2 -1 0 1 0 -1 -1 -2 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -2 -1 0 -1 -1 -1 -2 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 21389 REFLECTION INTENSITIES INTEGRATED ****************************************************************************** PROCESSING OF IMAGES 1431 ... 1481 ****************************************************************************** USING 4 PROCESSORS *** DEFINITION OF SYMBOLS *** IER = ERROR CODE AFTER ACCESSING DATA IMAGE 0: NO ERROR -1: CANNOT OPEN OR READ IMAGE FILE -3: WRONG DATA FORMAT SCALE = SCALING FACTOR FOR THIS DATA IMAGE NBKG = NUMBER OF BACKGROUND PIXELS ON DATA IMAGE NOVL = NUMBER OF OVERLOADED REFLECTIONS ON DATA IMAGE NEWALD = NUMBER OF REFLECTIONS CLOSE TO THE EWALD SPHERE NSTRONG = NUMBER OF STRONG REFLECTIONS ON DATA IMAGE NREJ = NUMBER OF UNEXPECTED REFLECTIONS SIGMAB = BEAM_DIVERGENCE_E.S.D.=SIGMAB SIGMAR = REFLECTING_RANGE_E.S.D.=SIGMAR (MOSAICITY) IMAGE IER SCALE NBKG NOVL NEWALD NSTRONG NREJ SIGMAB SIGMAR 1431 0 0.735 5613090 0 5657 455 4 0.05214 0.17992 1432 0 0.744 5614643 0 5691 466 1 0.04932 0.18799 1433 0 0.741 5613600 0 5660 456 6 0.05250 0.18465 1434 0 0.740 5614032 0 5648 462 10 0.05175 0.18331 1435 0 0.748 5614675 0 5680 473 9 0.04938 0.17899 1436 0 0.742 5613216 0 5661 513 8 0.04622 0.18236 1437 0 0.744 5614423 0 5578 456 6 0.05124 0.18026 1438 0 0.754 5615868 0 5593 438 9 0.05178 0.17651 1439 0 0.746 5615739 0 5578 387 6 0.05610 0.19608 1440 0 0.750 5617487 0 5599 424 4 0.04971 0.19806 1441 0 0.758 5617313 0 5545 427 3 0.04794 0.20917 1442 0 0.755 5618057 0 5543 419 3 0.04845 0.19718 1443 0 0.757 5616624 0 5557 418 5 0.05150 0.19165 1444 0 0.758 5614802 0 5535 450 7 0.04951 0.19235 1445 0 0.756 5613037 0 5519 440 7 0.05453 0.19592 1446 0 0.760 5613357 0 5550 471 10 0.04869 0.18124 1447 0 0.761 5612564 0 5586 470 10 0.05115 0.17987 1448 0 0.758 5611777 0 5622 481 9 0.05115 0.18222 1449 0 0.765 5613180 0 5632 465 12 0.05047 0.16921 1450 0 0.764 5613216 0 5667 464 9 0.04924 0.17188 1451 0 0.765 5612201 0 5623 451 5 0.05309 0.18596 1452 0 0.772 5611311 0 5602 447 3 0.05442 0.19867 1453 0 0.764 5611653 0 5609 475 5 0.05125 0.19783 1454 0 0.771 5610848 0 5608 488 7 0.05246 0.20134 1455 0 0.767 5612061 0 5665 479 11 0.05048 0.18785 1456 0 0.765 5612859 0 5637 460 13 0.05263 0.19035 1457 0 0.775 5612908 0 5621 466 12 0.05195 0.18742 1458 0 0.771 5611745 0 5649 473 8 0.05194 0.19476 1459 0 0.770 5611308 0 5612 500 12 0.04912 0.18562 1460 0 0.775 5611558 0 5625 493 14 0.05278 0.18476 1461 0 0.778 5612203 0 5615 490 12 0.05102 0.19382 1462 0 0.777 5615099 0 5596 461 18 0.04888 0.16849 1463 0 0.784 5615946 0 5600 438 12 0.05114 0.19079 1464 0 0.781 5615361 0 5608 441 10 0.05219 0.18798 1465 0 0.782 5616046 0 5602 413 6 0.05101 0.19326 1466 0 0.786 5614516 0 5586 436 6 0.05026 0.19086 1467 0 0.778 5613366 0 5535 444 10 0.05089 0.18742 1468 0 0.786 5613091 0 5539 449 11 0.05120 0.18094 1469 0 0.787 5613091 0 5524 459 10 0.04953 0.19039 1470 0 0.782 5611640 0 5524 477 5 0.05110 0.20453 1471 0 0.791 5611071 0 5553 480 8 0.04951 0.19579 1472 0 0.782 5611048 0 5559 481 6 0.04949 0.20234 1473 0 0.792 5612148 0 5551 450 7 0.05291 0.19314 1474 0 0.789 5610965 0 5559 472 9 0.05224 0.19000 1475 0 0.789 5610873 0 5614 483 10 0.05278 0.19631 1476 0 0.796 5611395 0 5551 498 8 0.05122 0.20632 1477 0 0.787 5611565 0 5583 468 16 0.05282 0.18444 1478 0 0.796 5610519 0 5631 480 11 0.05285 0.20094 1479 0 0.793 5610707 0 5622 497 18 0.05085 0.17958 1480 0 0.795 5610361 0 5643 509 17 0.04906 0.17914 1481 0 0.802 5609272 0 5651 521 13 0.04946 0.18345 3651 OUT OF 3691 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 1.35 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.16 SPACE GROUP NUMBER 75 UNIT CELL PARAMETERS 73.818 73.818 110.119 90.000 90.000 90.000 REC. CELL PARAMETERS 0.013547 0.013547 0.009081 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS -8.707 16.071 -71.519 COORDINATES OF UNIT CELL B-AXIS -13.052 70.531 17.438 COORDINATES OF UNIT CELL C-AXIS 107.603 21.933 -8.171 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION -0.017 0.009 -0.109 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.159 LAB COORDINATES OF ROTATION AXIS 0.999987 -0.002728 0.004401 DIRECT BEAM COORDINATES (REC. ANGSTROEM) -0.003043 -0.000551 0.896189 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1229.17 1252.50 DETECTOR ORIGIN (PIXELS) AT 1234.59 1253.48 CRYSTAL TO DETECTOR DISTANCE (mm) 274.89 LAB COORDINATES OF DETECTOR X-AXIS 1.000000 0.000000 0.000000 LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 STANDARD DEVIATIONS OF BEAM DIVERGENCE AND REFLECTING RANGE OBTAINED FROM 3651 REFLECTION PROFILES AT 9 POSITIONS ON THE DETECTOR SURFACE. POSITION NUMBER 1 2 3 4 5 6 7 8 9 X-COORDINATE (pixel) 1231.0 2148.9 1880.1 1231.0 582.0 313.1 581.9 1231.0 1880.0 Y-COORDINATE (pixel) 1263.0 1263.0 1928.9 2204.8 1928.9 1263.0 597.1 321.2 597.0 NUMBER 916 221 417 516 365 247 323 350 250 SIGMAB (degree) 0.066 0.069 0.065 0.065 0.065 0.066 0.069 0.069 0.067 SIGMAR (degree) 0.132 0.127 0.129 0.137 0.132 0.120 0.123 0.128 0.128 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 3651 STRONG REFLECTIONS ***** 0 0 0 -1 -1 0 0 1 0 0 0 0 0 0 0 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 -2 -2 -1 -1 0 -1 -2 0 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 -2 -1 -1 -1 0 0 1 0 0 -1 0 0 0 -2 -2 -1 -1 -1 0 0 0 -1 -3 0 0 0 -1 -1 0 0 0 1 0 0 0 0 -1 0 0 -1 -1 -1 0 0 1 2 1 0 -1 -1 0 0 -1 -1 -1 -1 0 2 2 1 0 -2 -3 0 -1 -1 0 0 0 1 1 1 0 0 0 -1 0 0 -1 -1 0 0 1 2 2 1 1 0 -1 0 -1 -1 -1 -1 0 2 5 6 4 2 -1 -3 0 0 0 0 0 0 1 2 2 1 1 0 -1 -1 0 -1 0 0 0 1 3 3 2 1 0 -2 -2 -1 -1 -1 -1 0 4 10 12 8 4 0 -3 -4 0 0 0 0 0 1 2 2 1 0 0 -1 -1 -1 0 0 0 0 1 4 5 3 2 0 -1 -2 -1 -1 -1 -1 1 7 18 19 12 5 0 -3 -4 0 0 0 0 0 1 2 2 1 0 0 -1 -1 -1 0 0 0 0 1 4 5 2 1 0 -1 -2 -1 -1 -1 -1 1 9 25 27 15 6 0 -3 -4 0 0 0 0 0 1 1 2 0 0 -1 -1 -1 -1 -1 0 0 1 2 4 4 2 0 -1 -2 -2 -2 -1 -1 -1 2 11 30 31 15 4 -1 -3 -4 -1 0 0 0 0 1 1 1 1 0 -1 -1 -1 0 -1 0 0 0 2 4 3 1 -1 -1 -2 -1 -2 -2 -1 -1 1 10 28 26 11 2 -2 -4 -3 0 0 0 0 0 1 1 1 0 0 0 -1 0 -1 -1 0 0 0 1 3 2 1 -1 -1 -2 0 -2 -2 -2 -1 0 7 19 16 5 -1 -3 -4 0 0 0 0 0 0 0 1 1 0 -1 -1 -1 0 0 -1 -1 0 0 1 2 1 0 -1 -2 -2 0 0 -2 -2 -2 -1 3 8 6 1 -2 -3 -4 0 0 -1 0 0 0 0 0 0 0 -1 -1 0 0 0 -1 -1 0 0 0 1 0 0 -1 -1 0 0 0 -2 -2 -2 -1 0 2 0 -2 -3 -4 0 0 0 0 0 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 -1 -1 0 -1 -1 -2 0 0 0 0 0 0 -2 -2 -2 -1 -2 -2 -4 0 0 0 0 0 0 -3 -3 -2 -1 -1 -3 -3 0 0 0 0 0 0 -4 -3 -2 0 -1 -3 -5 0 0 0 0 0 0 -3 -3 -1 0 -1 -3 -3 0 0 0 0 -3 -3 -2 -2 -1 1 1 0 -3 -4 0 0 0 -4 -4 -3 -2 0 2 2 -1 -4 -5 0 0 0 -4 -3 -3 -2 0 2 1 -1 -3 -3 0 0 0 -3 -3 -2 -1 3 6 7 4 0 -4 -5 0 0 -3 -3 -3 -1 4 8 9 5 -2 -5 -5 0 0 -3 -3 -2 -1 4 7 6 1 -2 -3 -4 0 -3 -3 -3 -2 2 9 16 16 11 3 -3 -6 0 -4 -3 -3 -1 3 11 18 20 13 2 -4 -5 0 -3 -3 -3 -2 2 10 15 13 5 -1 -3 -4 0 -3 -3 -2 0 7 21 33 31 20 8 -2 -5 -6 -4 -3 -3 0 9 23 34 36 24 6 -4 -6 -6 -4 -3 -3 -1 6 18 27 23 9 0 -3 -4 -4 -2 -2 -2 0 13 40 60 54 32 13 0 -5 -6 -3 -3 -3 2 19 43 58 58 36 10 -3 -6 -6 -3 -3 -2 1 10 29 44 34 12 0 -3 -4 -4 -3 -3 -2 0 17 57 91 80 44 16 1 -5 -6 -4 -3 -2 4 28 64 91 81 44 14 -2 -6 -6 -3 -3 -2 2 14 40 63 42 14 0 -3 -4 -5 -3 -3 -2 0 14 53 98 92 48 17 1 -5 -6 -3 -3 -3 3 27 68100 82 42 14 -2 -6 -6 -3 -3 -2 2 17 47 68 39 11 0 -3 -4 -5 -3 -3 -2 -1 8 33 68 70 37 13 0 -6 -6 -4 -3 -3 1 16 47 70 55 30 10 -2 -6 -6 -3 -3 -2 1 15 40 52 26 7 -1 -3 -4 -4 -3 -3 -3 -2 2 15 33 36 20 6 -2 -6 0 -4 -3 -3 -1 6 22 35 28 16 5 -3 -6 0 -4 -3 -3 0 8 22 27 13 3 -1 -4 -4 0 0 -3 -3 -3 -1 4 11 12 6 0 -4 -5 0 0 -4 -3 -3 0 7 13 11 6 1 -4 -5 0 0 -3 -3 -2 2 9 10 4 0 -3 -4 -4 0 0 -3 -3 -3 -3 -1 1 1 -1 -3 -4 0 0 0 -3 -3 -3 -3 0 2 2 0 -3 -4 0 0 0 -3 -3 -3 -1 1 2 0 -2 -3 -4 0 0 0 0 0 -3 -3 -3 -2 -2 -3 -4 0 0 0 0 0 0 -4 -3 -3 -2 -2 -3 -4 0 0 0 0 0 0 -3 -2 -1 -1 -1 -3 -3 0 0 0 0 0 0 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 0 0 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 -2 -1 -1 0 1 1 1 0 -1 -1 0 0 0 -1 -1 -1 0 1 1 0 0 0 -1 0 0 0 -1 0 0 0 0 1 0 0 0 0 0 0 0 -2 -1 -1 0 2 2 1 0 -1 -1 -2 0 0 -1 -1 0 1 1 1 1 0 0 -1 -1 0 0 -1 0 -1 0 1 0 0 0 0 0 0 0 -2 -2 -1 -1 1 4 4 2 0 -1 -1 -2 0 -1 -1 0 0 1 2 2 0 0 0 0 -1 0 -1 0 0 0 1 1 1 0 0 0 0 -1 0 -2 -2 -1 0 2 6 7 3 0 -1 -1 -2 -1 -1 -1 -1 0 1 3 2 1 0 0 0 -1 -1 0 0 0 0 1 2 1 0 0 0 0 0 0 -2 -1 -1 0 2 8 9 4 0 -1 -1 -2 -2 -1 -1 0 1 1 4 3 1 0 0 -1 -1 -1 -1 0 0 0 1 2 1 0 0 0 0 0 0 -2 -1 -1 0 3 12 14 4 0 -1 -1 -2 -2 -1 -1 0 0 1 4 3 1 0 0 -1 -1 -1 -1 -1 0 0 1 2 2 1 0 0 0 -1 0 -2 -2 -2 0 6 18 18 4 0 -1 -2 -2 -2 -1 -1 0 0 1 4 4 1 0 0 -1 -1 -1 0 0 0 0 1 2 2 0 0 0 0 0 0 -2 -2 -1 1 8 20 17 3 0 -1 -2 -2 -2 -1 -1 0 0 1 3 3 1 0 -1 -1 -1 -1 -1 0 0 0 1 1 1 0 0 0 0 0 0 -2 -2 -2 0 6 14 12 2 -1 -1 -2 -2 0 -1 -1 0 0 1 3 2 1 0 -1 -1 -1 0 -1 0 0 0 1 1 1 0 0 0 0 -1 0 0 -2 -2 -1 3 7 5 1 -1 -2 -2 -2 0 0 -1 0 0 1 1 1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -2 -2 -1 0 2 1 -1 -2 -2 -2 0 0 0 -1 0 0 0 1 0 0 -1 -1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -2 -1 -1 0 -1 -2 -2 0 0 0 0 0 0 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 21410 REFLECTION INTENSITIES INTEGRATED ****************************************************************************** PROCESSING OF IMAGES 1482 ... 1532 ****************************************************************************** USING 4 PROCESSORS *** DEFINITION OF SYMBOLS *** IER = ERROR CODE AFTER ACCESSING DATA IMAGE 0: NO ERROR -1: CANNOT OPEN OR READ IMAGE FILE -3: WRONG DATA FORMAT SCALE = SCALING FACTOR FOR THIS DATA IMAGE NBKG = NUMBER OF BACKGROUND PIXELS ON DATA IMAGE NOVL = NUMBER OF OVERLOADED REFLECTIONS ON DATA IMAGE NEWALD = NUMBER OF REFLECTIONS CLOSE TO THE EWALD SPHERE NSTRONG = NUMBER OF STRONG REFLECTIONS ON DATA IMAGE NREJ = NUMBER OF UNEXPECTED REFLECTIONS SIGMAB = BEAM_DIVERGENCE_E.S.D.=SIGMAB SIGMAR = REFLECTING_RANGE_E.S.D.=SIGMAR (MOSAICITY) IMAGE IER SCALE NBKG NOVL NEWALD NSTRONG NREJ SIGMAB SIGMAR 1482 0 0.795 5607888 0 5629 516 11 0.05164 0.19428 1483 0 0.809 5609156 0 5617 556 11 0.04772 0.19388 1484 0 0.802 5607222 0 5601 524 14 0.05153 0.19685 1485 0 0.802 5608961 0 5552 529 16 0.05019 0.18512 1486 0 0.809 5610054 0 5581 515 20 0.04807 0.18022 1487 0 0.801 5611044 0 5608 510 16 0.04776 0.19031 1488 0 0.809 5611748 0 5585 483 15 0.05153 0.19387 1489 0 0.800 5611402 0 5549 449 9 0.05519 0.21101 1490 0 0.808 5613076 0 5527 480 9 0.05043 0.20376 1491 0 0.805 5611614 0 5527 481 14 0.05032 0.19581 1492 0 0.802 5610445 0 5571 479 12 0.05268 0.20964 1493 0 0.818 5611770 0 5540 470 13 0.05094 0.20660 1494 0 0.809 5610811 0 5530 490 12 0.05028 0.20921 1495 0 0.819 5611879 0 5555 492 13 0.04847 0.20363 1496 0 0.820 5611853 0 5551 500 21 0.04715 0.19490 1497 0 0.814 5610605 0 5566 501 16 0.04938 0.20348 1498 0 0.826 5609561 0 5548 515 13 0.05033 0.20287 1499 0 0.822 5609097 0 5579 529 17 0.04780 0.19903 1500 0 0.817 5609202 0 5624 523 12 0.04929 0.20254 1501 0 0.822 5609788 0 5586 502 9 0.04960 0.20718 1502 0 0.817 5610585 0 5601 483 11 0.05106 0.21177 1503 0 0.826 5610986 0 5631 515 10 0.04736 0.20846 1504 0 0.822 5607840 0 5668 481 10 0.05480 0.22372 1505 0 0.827 5607388 0 5684 486 14 0.05319 0.21281 1506 0 0.828 5606049 0 5704 519 16 0.05014 0.20755 1507 0 0.825 5605093 0 5661 543 13 0.05025 0.19945 1508 0 0.833 5604764 0 5652 549 13 0.04996 0.20770 1509 0 0.829 5604359 0 5670 553 14 0.05095 0.21705 1510 0 0.829 5603295 0 5707 560 11 0.05158 0.23494 1511 0 0.837 5602631 0 5673 548 19 0.05374 0.21656 1512 0 0.829 5603029 0 5661 567 16 0.05198 0.22795 1513 0 0.842 5602735 0 5642 566 13 0.05187 0.23044 1514 0 0.831 5604143 0 5648 562 16 0.05082 0.23954 1515 0 0.842 5605539 0 5632 524 8 0.05257 0.26308 1516 0 0.834 5604976 0 5634 534 9 0.05140 0.26382 1517 0 0.838 5606311 0 5618 524 19 0.05002 0.23223 1518 0 0.843 5608597 0 5584 496 20 0.05062 0.22800 1519 0 0.839 5609460 0 5584 486 23 0.05096 0.22025 1520 0 0.847 5609463 0 5577 483 26 0.05045 0.20139 1521 0 0.839 5608678 0 5536 463 18 0.05318 0.22012 1522 0 0.845 5609680 0 5540 469 15 0.05274 0.21505 1523 0 0.844 5609581 0 5489 468 17 0.05224 0.20891 1524 0 0.846 5610492 0 5583 477 14 0.04823 0.22145 1525 0 0.848 5610741 0 5572 473 10 0.04912 0.24500 1526 0 0.845 5608903 0 5563 510 8 0.04914 0.25670 1527 0 0.852 5609602 0 5602 483 17 0.05112 0.23284 1528 0 0.849 5610042 0 5608 497 19 0.04978 0.23442 1529 0 0.852 5609147 0 5620 511 17 0.04968 0.23714 1530 0 0.855 5607730 0 5601 502 17 0.05177 0.22686 1531 0 0.851 5607768 0 5614 516 16 0.04978 0.21676 1532 0 0.862 5606933 0 5614 520 13 0.04994 0.20999 3673 OUT OF 3845 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 1.34 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.18 SPACE GROUP NUMBER 75 UNIT CELL PARAMETERS 73.840 73.840 110.118 90.000 90.000 90.000 REC. CELL PARAMETERS 0.013543 0.013543 0.009081 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS -8.687 16.074 -71.543 COORDINATES OF UNIT CELL B-AXIS -13.051 70.554 17.436 COORDINATES OF UNIT CELL C-AXIS 107.607 21.917 -8.142 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION -0.021 0.023 -0.104 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.159 LAB COORDINATES OF ROTATION AXIS 0.999987 -0.002728 0.004401 DIRECT BEAM COORDINATES (REC. ANGSTROEM) -0.003043 -0.000551 0.896189 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1229.17 1252.50 DETECTOR ORIGIN (PIXELS) AT 1234.59 1253.48 CRYSTAL TO DETECTOR DISTANCE (mm) 274.89 LAB COORDINATES OF DETECTOR X-AXIS 1.000000 0.000000 0.000000 LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 STANDARD DEVIATIONS OF BEAM DIVERGENCE AND REFLECTING RANGE OBTAINED FROM 3673 REFLECTION PROFILES AT 9 POSITIONS ON THE DETECTOR SURFACE. POSITION NUMBER 1 2 3 4 5 6 7 8 9 X-COORDINATE (pixel) 1231.0 2148.9 1880.1 1231.0 582.0 313.1 581.9 1231.0 1880.0 Y-COORDINATE (pixel) 1263.0 1263.0 1928.9 2204.8 1928.9 1263.0 597.1 321.2 597.0 NUMBER 926 217 392 489 362 255 352 372 248 SIGMAB (degree) 0.066 0.069 0.064 0.064 0.064 0.066 0.069 0.069 0.068 SIGMAR (degree) 0.136 0.130 0.133 0.139 0.134 0.126 0.128 0.131 0.131 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 3673 STRONG REFLECTIONS ***** 0 0 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 -1 -2 -1 0 -1 -1 -2 0 0 0 0 -1 -1 -1 0 0 1 0 0 0 -1 0 0 0 -1 -1 -1 -1 0 1 0 0 0 -1 0 0 0 -2 -1 -1 -1 -1 0 1 0 -1 -2 0 0 0 -1 -1 0 0 0 2 1 1 0 0 -1 0 0 -1 -1 -1 0 0 2 2 1 0 -1 -1 0 0 -1 -1 -1 -1 0 2 3 1 0 -2 -3 0 -1 -1 0 0 0 1 2 2 1 0 0 -1 0 -1 -1 -1 -1 0 1 3 3 2 1 0 -1 0 -1 -1 -1 -1 0 2 6 6 4 1 -1 -3 0 0 0 0 0 0 1 3 2 1 1 0 -1 -1 -1 -1 0 0 0 1 4 4 2 2 0 -1 -1 -1 -1 -1 -1 1 4 11 11 6 3 0 -3 -3 0 -1 0 0 1 2 3 3 1 0 0 -1 -1 -1 -1 -1 0 0 1 4 5 3 2 0 -1 -1 -1 -1 -1 -1 1 8 19 19 10 3 0 -3 -4 -1 0 0 0 1 1 3 2 1 0 0 -1 -1 -1 -1 0 0 0 2 4 6 3 1 0 -1 -1 -2 -2 -1 -1 1 11 27 28 13 4 -1 -3 -4 -1 0 0 0 0 1 2 2 0 0 0 -1 -1 -1 -1 -1 0 1 2 4 5 2 0 -1 -1 -2 -1 -2 -1 -1 2 11 32 31 13 3 -1 -3 -4 -1 0 0 0 0 1 2 2 0 0 0 -1 -1 0 -1 0 0 0 2 4 4 1 0 -1 -2 -2 -1 -1 -2 -1 1 10 29 26 9 1 -2 -4 -3 -1 0 0 0 0 1 1 1 0 0 -1 -1 0 0 -1 0 0 0 1 3 3 0 0 -1 -2 0 -1 -2 -2 -1 1 7 19 15 4 -1 -3 -4 0 0 -1 0 0 0 0 0 1 0 0 -1 -1 0 0 0 0 0 0 1 2 1 0 -1 -2 -2 0 0 -2 -2 -2 -1 3 8 6 0 -2 -4 -3 0 0 -1 0 0 0 0 0 0 0 -1 -1 0 0 0 0 -1 0 0 0 1 0 -1 -1 -1 0 0 0 -2 -2 -2 -2 0 1 1 -2 -3 -3 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 0 0 -2 -2 -2 -1 -1 -2 -3 0 0 0 0 0 0 -2 -2 -2 -1 -1 -2 -3 0 0 0 0 0 0 -4 -3 -2 0 -1 -2 -5 0 0 0 0 0 0 -3 -3 -1 0 0 -2 -4 0 0 0 0 -3 -3 -2 -2 -1 1 1 0 -2 -4 0 0 0 -4 -3 -3 -2 0 2 3 0 -3 -5 0 0 0 -4 -3 -3 -2 0 3 2 -1 -3 -4 0 0 0 -2 -2 -2 -1 2 5 6 4 0 -3 -5 0 0 -4 -3 -3 -1 3 8 9 5 -1 -5 -5 0 0 -3 -3 -2 0 5 9 8 2 -2 -4 -4 0 -2 -2 -2 -1 2 9 15 15 9 3 -3 -5 0 -3 -3 -3 -2 2 10 17 20 13 3 -4 -6 0 -3 -3 -3 -1 2 11 18 17 7 0 -4 -4 0 -2 -2 -2 0 6 20 31 29 17 6 -1 -5 -5 -2 -3 -2 0 9 22 32 34 23 7 -3 -6 -5 -3 -3 -2 -1 7 20 31 28 13 1 -3 -4 -4 -3 -2 -2 1 13 39 58 50 26 10 0 -5 -6 -3 -3 -2 3 19 42 57 55 35 12 -1 -6 -6 -4 -3 -2 1 11 32 49 42 18 2 -3 -4 -5 -3 -2 -2 1 19 58 91 76 35 12 1 -5 -6 -3 -3 -2 5 29 64 90 78 44 16 0 -5 -6 -3 -3 -2 2 14 44 70 52 21 3 -3 -4 -5 -2 -2 -2 1 16 55100 87 38 11 0 -5 -6 -3 -3 -2 4 29 69 99 79 43 16 0 -5 -6 -3 -3 -2 2 16 48 72 46 18 2 -3 -4 -4 -2 -2 -2 -1 8 34 69 65 29 8 -1 -5 -5 -3 -3 -3 1 17 48 68 53 32 13 0 -5 -6 -3 -3 -2 1 14 38 50 29 12 1 -3 -5 -4 -3 -3 -3 -2 3 15 32 31 15 3 -3 -6 0 -3 -3 -3 -1 6 22 33 27 18 7 -2 -6 0 -3 -3 -3 -1 8 21 25 14 5 0 -3 -4 0 0 -3 -3 -3 -1 4 9 10 4 -1 -4 -5 0 0 -3 -3 -3 0 6 11 10 6 1 -3 -5 0 0 -3 -3 -2 2 8 9 5 1 -2 -3 -4 0 0 -3 -3 -3 -3 -1 0 0 -1 -3 -4 0 0 0 -3 -3 -3 -2 -1 1 1 0 -2 -4 0 0 0 -3 -3 -2 -1 1 2 0 -1 -3 -3 0 0 0 0 0 -4 -3 -3 -3 -2 -3 -4 0 0 0 0 0 0 -3 -3 -3 -2 -2 -3 -4 0 0 0 0 0 0 -3 -3 -1 -1 -1 -2 -3 0 0 0 0 0 0 -1 -1 0 1 0 -1 -1 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -2 -2 -1 0 1 1 1 0 -1 -2 0 0 0 -1 -1 0 0 1 1 0 0 0 -1 0 0 0 0 0 0 0 0 1 0 0 0 -1 0 0 0 -2 -2 -1 0 3 4 2 0 -1 -2 -2 0 0 -1 -1 0 0 1 1 1 0 0 -1 -1 0 0 -1 -1 0 0 1 1 0 0 0 -1 -1 0 -2 -2 -1 -1 1 5 6 4 1 -1 -1 -2 0 -1 -1 -1 0 1 2 2 1 0 0 -1 -1 0 -1 0 -1 0 1 1 1 0 0 0 -1 0 0 -2 -2 -1 0 2 8 10 5 1 0 -1 -2 -2 -1 -1 -1 0 1 3 3 1 0 0 -1 -1 -1 0 0 -1 0 1 2 1 0 0 0 -1 0 -1 -2 -2 -1 0 2 9 12 7 1 -1 -1 -2 -2 -1 -1 -1 0 1 3 3 1 0 0 -1 -1 -1 -1 -1 0 0 1 2 2 1 0 0 0 0 0 -2 -2 -1 0 3 12 15 6 1 -1 -1 -2 -2 -1 -1 0 0 1 4 4 1 0 0 -1 -1 -1 0 0 0 0 1 2 2 1 0 0 0 0 0 -2 -2 -1 0 6 17 19 6 1 -1 -1 -2 -2 -1 -1 0 0 2 4 4 1 0 0 -1 -1 -1 0 0 0 0 1 2 2 1 0 0 0 0 -1 -2 -2 -1 1 8 19 18 4 0 -1 -2 -2 -2 -1 -1 0 0 1 3 3 1 0 0 -1 -1 -1 -1 0 0 0 1 1 2 1 0 0 0 -1 -1 -2 -2 -1 1 6 13 11 2 -1 -1 -2 -2 0 -1 -1 0 0 1 3 2 1 0 -1 -1 -1 0 0 -1 0 0 0 1 1 1 0 0 0 0 0 0 -2 -1 0 2 6 5 1 -1 -2 -2 -2 0 0 -1 -1 0 1 2 1 0 -1 -1 -1 -1 0 0 0 0 0 0 0 1 0 0 -1 0 0 0 0 -2 -2 -1 0 1 1 0 -1 -2 -2 0 0 0 -1 -1 0 0 1 1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 0 0 0 -2 -1 0 0 -1 -2 -2 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 21438 REFLECTION INTENSITIES INTEGRATED ****************************************************************************** PROCESSING OF IMAGES 1533 ... 1583 ****************************************************************************** USING 4 PROCESSORS *** DEFINITION OF SYMBOLS *** IER = ERROR CODE AFTER ACCESSING DATA IMAGE 0: NO ERROR -1: CANNOT OPEN OR READ IMAGE FILE -3: WRONG DATA FORMAT SCALE = SCALING FACTOR FOR THIS DATA IMAGE NBKG = NUMBER OF BACKGROUND PIXELS ON DATA IMAGE NOVL = NUMBER OF OVERLOADED REFLECTIONS ON DATA IMAGE NEWALD = NUMBER OF REFLECTIONS CLOSE TO THE EWALD SPHERE NSTRONG = NUMBER OF STRONG REFLECTIONS ON DATA IMAGE NREJ = NUMBER OF UNEXPECTED REFLECTIONS SIGMAB = BEAM_DIVERGENCE_E.S.D.=SIGMAB SIGMAR = REFLECTING_RANGE_E.S.D.=SIGMAR (MOSAICITY) IMAGE IER SCALE NBKG NOVL NEWALD NSTRONG NREJ SIGMAB SIGMAR 1533 0 0.849 5603839 0 5644 519 20 0.05250 0.20365 1534 0 0.855 5605325 0 5646 532 14 0.05208 0.20614 1535 0 0.856 5604730 0 5640 537 18 0.05245 0.21194 1536 0 0.860 5605380 0 5654 535 14 0.05104 0.21290 1537 0 0.859 5603985 0 5656 563 16 0.05013 0.21551 1538 0 0.855 5603213 0 5676 565 14 0.05126 0.20708 1539 0 0.859 5603806 0 5640 557 17 0.05071 0.20423 1540 0 0.858 5600860 0 5625 547 12 0.05295 0.22304 1541 0 0.865 5601645 0 5620 584 20 0.04919 0.21308 1542 0 0.859 5599638 0 5612 610 17 0.04881 0.21880 1543 0 0.869 5601105 0 5613 592 13 0.04991 0.22228 1544 0 0.866 5601558 0 5603 567 11 0.05195 0.24489 1545 0 0.868 5602624 0 5614 555 18 0.05132 0.23643 1546 0 0.874 5600642 0 5647 580 14 0.04995 0.25019 1547 0 0.870 5599463 0 5649 560 23 0.05393 0.23092 1548 0 0.875 5600295 0 5658 579 15 0.05226 0.24049 1549 0 0.870 5601017 0 5652 562 18 0.05129 0.24120 1550 0 0.880 5603230 0 5621 549 16 0.04993 0.23708 1551 0 0.869 5601040 0 5601 556 16 0.05337 0.24167 1552 0 0.876 5602526 0 5591 557 12 0.05205 0.25908 1553 0 0.880 5603908 0 5597 552 19 0.05093 0.22678 1554 0 0.877 5605448 0 5585 527 15 0.05191 0.24589 1555 0 0.884 5607485 0 5534 522 11 0.04979 0.25631 1556 0 0.879 5607914 0 5499 502 6 0.05115 0.27545 1557 0 0.881 5608332 0 5512 511 9 0.04920 0.27041 1558 0 0.885 5609778 0 5549 485 27 0.04988 0.20662 1559 0 0.883 5608154 0 5533 480 20 0.05153 0.22617 1560 0 0.892 5609524 0 5531 484 16 0.05107 0.23733 1561 0 0.883 5609276 0 5528 499 11 0.04987 0.24534 1562 0 0.900 5609471 0 5513 505 14 0.04989 0.24633 1563 0 0.893 5608783 0 5532 519 17 0.04824 0.24594 1564 0 0.906 5607027 0 5490 516 22 0.05130 0.22711 1565 0 0.889 5606360 0 5516 527 22 0.04934 0.22253 1566 0 0.897 5606688 0 5515 539 29 0.04809 0.20966 1567 0 0.892 5605229 0 5546 531 22 0.04994 0.22109 1568 0 0.897 5604539 0 5573 544 16 0.04989 0.21649 1569 0 0.898 5603826 0 5580 546 17 0.05050 0.21816 1570 0 0.893 5601984 0 5585 548 16 0.05244 0.24587 1571 0 0.898 5600293 0 5568 498 16 0.05626 0.24786 1572 0 0.901 5601827 0 5577 540 17 0.05100 0.24048 1573 0 0.915 5602730 0 5559 525 12 0.05141 0.25955 1574 0 0.922 5604225 0 5563 553 27 0.04910 0.23004 1575 0 0.920 5604307 0 5605 545 17 0.05052 0.25841 1576 0 0.919 5604710 0 5657 542 14 0.05045 0.25559 1577 0 0.905 5602319 0 5626 541 11 0.05267 0.27169 1578 0 0.922 5601542 0 5602 559 16 0.05150 0.25898 1579 0 0.916 5600841 0 5653 530 9 0.05409 0.28447 1580 0 0.919 5602905 0 5688 569 18 0.04965 0.24480 1581 0 0.909 5601816 0 5636 577 16 0.04967 0.25119 1582 0 0.916 5601376 0 5666 566 24 0.05075 0.24344 1583 0 0.921 5601076 0 5661 580 20 0.04950 0.24707 3692 OUT OF 3938 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 1.34 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.18 SPACE GROUP NUMBER 75 UNIT CELL PARAMETERS 73.869 73.869 110.108 90.000 90.000 90.000 REC. CELL PARAMETERS 0.013537 0.013537 0.009082 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS -8.687 16.081 -71.572 COORDINATES OF UNIT CELL B-AXIS -13.054 70.583 17.443 COORDINATES OF UNIT CELL C-AXIS 107.599 21.910 -8.137 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION -0.024 0.025 -0.104 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.159 LAB COORDINATES OF ROTATION AXIS 0.999987 -0.002728 0.004401 DIRECT BEAM COORDINATES (REC. ANGSTROEM) -0.003043 -0.000551 0.896189 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1229.17 1252.50 DETECTOR ORIGIN (PIXELS) AT 1234.59 1253.48 CRYSTAL TO DETECTOR DISTANCE (mm) 274.89 LAB COORDINATES OF DETECTOR X-AXIS 1.000000 0.000000 0.000000 LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 STANDARD DEVIATIONS OF BEAM DIVERGENCE AND REFLECTING RANGE OBTAINED FROM 3692 REFLECTION PROFILES AT 9 POSITIONS ON THE DETECTOR SURFACE. POSITION NUMBER 1 2 3 4 5 6 7 8 9 X-COORDINATE (pixel) 1231.0 2148.9 1880.1 1231.0 582.0 313.1 581.9 1231.0 1880.0 Y-COORDINATE (pixel) 1263.0 1263.0 1928.9 2204.8 1928.9 1263.0 597.1 321.2 597.0 NUMBER 936 214 386 484 369 254 357 381 253 SIGMAB (degree) 0.066 0.069 0.064 0.064 0.063 0.066 0.069 0.068 0.068 SIGMAR (degree) 0.141 0.135 0.137 0.142 0.138 0.133 0.133 0.135 0.133 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 3692 STRONG REFLECTIONS ***** 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 -2 -2 -1 0 0 0 -1 0 0 0 0 -1 -1 -1 -1 0 1 1 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 1 0 0 -1 0 0 0 -1 -1 -1 -1 -1 0 1 0 -1 -2 0 0 0 -1 0 0 0 0 1 1 1 0 0 -1 0 0 -1 -1 -1 -1 0 2 2 1 0 -1 -2 0 0 -1 -1 -1 -1 0 2 3 2 0 -2 -3 0 -1 -1 0 0 0 1 2 2 1 1 0 0 0 -1 -1 0 0 0 1 3 3 2 1 0 -2 0 -2 -1 -1 -1 0 2 5 6 4 1 -1 -3 0 0 0 0 0 0 1 2 3 1 1 0 -1 -1 -1 -1 0 0 0 1 4 5 3 2 0 -1 -2 -1 -1 -1 0 1 4 10 11 6 3 -1 -3 -3 0 0 0 0 1 1 3 3 1 0 0 -1 -1 -1 -1 0 0 0 1 5 6 3 2 0 -2 -2 -1 -1 -1 -1 1 8 18 19 9 4 0 -3 -4 -1 -1 0 0 1 1 3 3 1 0 0 -1 -1 -1 -1 -1 0 0 1 5 6 4 1 0 -2 -2 -2 -2 -1 -1 2 11 28 28 12 4 -1 -3 -4 -1 0 0 0 0 1 2 2 1 0 0 -1 -1 -1 -1 0 0 1 2 5 6 3 0 -1 -2 -2 -2 -1 -1 -1 2 12 34 33 12 2 -1 -3 -4 -1 0 0 0 0 1 2 2 0 0 -1 -1 -2 0 -1 -1 0 1 2 5 5 1 0 -1 -2 -2 -2 -2 -2 -1 2 11 31 28 9 1 -2 -4 -4 -1 0 0 0 0 1 1 1 0 0 -1 -1 0 -1 -1 -1 -1 0 2 4 4 1 -1 -1 -2 0 -1 -2 -2 -1 1 7 19 16 4 -1 -3 -4 0 0 0 0 0 0 0 1 1 0 0 -1 -1 0 0 -1 -1 0 0 1 2 2 0 -1 -1 -1 0 0 -2 -2 -2 0 2 7 6 1 -2 -3 -3 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 -1 -1 0 0 1 1 0 -1 -2 0 0 0 -1 -2 -2 -1 -1 1 1 -1 -3 -3 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 0 0 0 0 -1 0 0 0 0 0 -2 0 0 0 0 0 0 -2 -2 -2 -1 -2 -2 -3 0 0 0 0 0 0 -3 -3 -2 -1 0 -1 -1 0 0 0 0 0 0 -3 -3 -2 -1 0 -2 -3 0 0 0 0 0 0 -3 -3 -1 1 0 -2 -2 0 0 0 0 -3 -2 -2 -2 -1 0 2 0 -2 -3 0 0 0 -4 -3 -3 -2 -1 1 3 1 -3 -4 0 0 0 -3 -3 -3 -2 0 3 3 -1 -3 -4 0 0 0 -2 -2 -2 -1 2 5 6 3 0 -3 -4 0 0 -3 -3 -2 -1 3 7 9 5 -1 -4 -5 0 0 -3 -3 -2 0 5 10 9 3 -2 -4 -4 0 -3 -2 -2 -1 2 8 13 13 8 3 -2 -4 0 -3 -3 -2 -1 2 10 17 19 13 3 -3 -6 0 -3 -3 -3 -1 3 11 19 19 8 0 -4 -5 0 -2 -2 -2 0 7 19 29 27 15 6 -1 -4 -5 -3 -3 -2 0 9 22 32 34 23 8 -2 -6 -5 -3 -3 -2 0 7 21 33 31 15 2 -3 -5 -5 -2 -2 -2 1 14 39 57 48 23 8 0 -4 -5 -3 -3 -2 3 19 43 58 55 34 13 0 -5 -6 -3 -3 -2 1 11 33 52 46 22 4 -3 -5 -5 -2 -2 -2 1 19 57 91 73 31 10 1 -4 -6 -3 -2 -2 5 30 66 91 76 42 17 1 -5 -6 -3 -3 -2 2 15 45 73 56 25 5 -3 -5 -5 -3 -2 -2 1 15 53100 82 32 9 0 -5 -6 -3 -2 -2 4 29 70 98 77 43 17 1 -5 -6 -3 -3 -2 3 18 49 73 50 23 5 -3 -5 -5 -3 -2 -2 0 8 33 67 60 24 6 -2 -5 -6 -3 -3 -2 1 17 48 66 53 33 14 0 -5 -6 -3 -3 -2 2 15 39 50 32 16 4 -3 -5 -5 -3 -3 -2 -2 2 14 29 29 13 2 -3 -5 0 -3 -3 -3 -1 5 21 32 28 19 7 -1 -5 0 -3 -3 -3 0 7 21 26 17 9 2 -3 -5 0 0 -3 -3 -3 -1 3 8 9 4 -1 -4 -5 0 0 -3 -3 -2 0 6 11 10 7 1 -3 -5 0 0 -3 -3 -2 1 8 11 7 3 -1 -4 -4 0 0 -3 -3 -3 -2 -1 0 1 -1 -3 -4 0 0 0 -3 -3 -3 -2 -1 1 1 -1 -3 -4 0 0 0 -3 -3 -3 -2 1 3 1 -1 -2 -4 0 0 0 0 0 -2 -3 -3 -3 -3 -3 -3 0 0 0 0 0 0 -3 -4 -3 -2 -3 -3 -3 0 0 0 0 0 0 -2 -2 -1 -1 -1 -2 -2 0 0 0 0 0 0 -1 -1 0 1 0 0 -1 0 0 0 0 0 0 0 0 1 1 0 0 -1 0 0 0 0 0 0 0 0 1 0 0 0 -1 0 0 0 0 -3 -2 -2 -1 1 2 1 0 -1 -2 0 0 0 -1 -1 0 0 1 1 1 0 0 -1 0 0 0 -1 -1 0 0 1 1 0 0 0 0 0 0 0 -2 -2 -1 0 3 5 4 1 -1 -2 -2 0 0 -1 -1 0 1 2 2 1 0 -1 -1 -1 0 0 0 0 0 0 1 1 1 0 0 -1 0 0 -2 -2 -2 -1 2 7 9 6 2 0 -2 -2 0 -1 -1 -1 0 1 3 3 2 1 0 -1 -1 0 0 -1 0 0 0 2 2 1 0 0 0 -1 0 -2 -2 -1 0 3 9 13 8 3 0 -2 -2 -2 -1 -1 0 0 1 3 3 2 1 0 -1 -1 -1 -1 -1 0 0 1 2 2 1 0 0 -1 -1 -1 -2 -2 -1 0 3 10 16 10 2 0 -2 -2 -2 -1 -1 -1 0 1 4 4 2 1 0 -1 -1 -1 -1 -1 0 0 1 3 3 1 0 0 0 -1 -1 -2 -2 -1 0 3 12 17 9 2 -1 -2 -2 -3 -1 -1 -1 0 1 4 5 2 1 0 -1 -1 -1 -1 0 0 0 0 2 3 1 1 0 0 0 -1 -2 -2 -1 1 6 18 21 8 2 -1 -2 -3 -3 -1 -1 0 0 1 4 5 2 0 0 -1 -1 -1 -1 0 0 0 0 2 3 2 1 0 0 -1 -1 -2 -2 -2 1 8 20 20 7 1 -1 -2 -2 -3 -1 -1 0 0 2 4 4 2 0 0 -1 -1 -1 0 -1 0 0 0 2 2 1 1 0 0 -1 -1 -2 -2 -1 1 6 13 13 5 0 -1 -2 -3 0 -1 -1 -1 0 2 3 3 1 0 0 -1 -1 0 -1 -1 0 0 0 1 1 1 0 0 -1 -1 0 0 -2 -1 -1 2 6 6 2 0 -1 -2 -2 0 0 -1 -1 0 1 2 2 1 0 0 -1 -1 0 0 -1 0 0 0 0 1 0 0 0 -1 -1 0 0 -2 -2 -1 0 1 2 0 -1 -2 -2 0 0 0 0 -1 -1 0 0 1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 -2 0 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21460 REFLECTION INTENSITIES INTEGRATED ****************************************************************************** PROCESSING OF IMAGES 1584 ... 1634 ****************************************************************************** USING 4 PROCESSORS *** DEFINITION OF SYMBOLS *** IER = ERROR CODE AFTER ACCESSING DATA IMAGE 0: NO ERROR -1: CANNOT OPEN OR READ IMAGE FILE -3: WRONG DATA FORMAT SCALE = SCALING FACTOR FOR THIS DATA IMAGE NBKG = NUMBER OF BACKGROUND PIXELS ON DATA IMAGE NOVL = NUMBER OF OVERLOADED REFLECTIONS ON DATA IMAGE NEWALD = NUMBER OF REFLECTIONS CLOSE TO THE EWALD SPHERE NSTRONG = NUMBER OF STRONG REFLECTIONS ON DATA IMAGE NREJ = NUMBER OF UNEXPECTED REFLECTIONS SIGMAB = BEAM_DIVERGENCE_E.S.D.=SIGMAB SIGMAR = REFLECTING_RANGE_E.S.D.=SIGMAR (MOSAICITY) IMAGE IER SCALE NBKG NOVL NEWALD NSTRONG NREJ SIGMAB SIGMAR 1584 0 0.909 5601387 0 5675 581 23 0.05043 0.23369 1585 0 0.925 5600848 0 5690 588 27 0.05113 0.23835 1586 0 0.917 5599398 0 5687 587 19 0.05180 0.26316 1587 0 0.932 5602382 0 5682 578 28 0.04969 0.23553 1588 0 0.924 5599347 0 5683 599 21 0.05065 0.25265 1589 0 0.921 5599205 0 5692 593 22 0.05005 0.23943 1590 0 0.927 5599937 0 5703 591 22 0.04964 0.23668 1591 0 0.919 5600074 0 5700 596 18 0.04978 0.24616 1592 0 0.932 5599876 0 5683 611 21 0.04960 0.23436 1593 0 0.922 5598654 0 5696 605 20 0.05005 0.23956 1594 0 0.931 5598351 0 5670 632 24 0.04831 0.23175 1595 0 0.926 5597640 0 5618 619 18 0.04972 0.24985 1596 0 0.931 5598784 0 5655 597 28 0.04898 0.23091 1597 0 0.934 5598735 0 5623 615 25 0.04830 0.23609 1598 0 0.931 5599088 0 5598 606 14 0.04869 0.25867 1599 0 0.937 5598520 0 5589 604 9 0.05034 0.27810 1600 0 0.932 5598156 0 5628 565 8 0.05232 0.28112 1601 0 0.940 5599704 0 5641 574 12 0.05049 0.27425 1602 0 0.933 5600361 0 5602 574 10 0.05043 0.29136 1603 0 0.940 5601311 0 5579 566 15 0.04941 0.27581 1604 0 0.932 5599109 0 5556 578 13 0.05133 0.28572 1605 0 0.937 5598423 0 5524 556 9 0.05276 0.30197 1606 0 0.939 5600129 0 5547 572 13 0.05059 0.28589 1607 0 0.934 5600683 0 5520 583 19 0.04994 0.27244 1608 0 0.946 5601511 0 5538 535 12 0.05415 0.28973 1609 0 0.937 5601289 0 5558 543 17 0.05322 0.27685 1610 0 0.948 5602251 0 5568 548 17 0.05225 0.27586 1611 0 0.945 5603795 0 5564 537 12 0.05079 0.28814 1612 0 0.946 5603004 0 5559 526 6 0.05364 0.31318 1613 0 0.945 5603484 0 5544 531 13 0.05217 0.29202 1614 0 0.946 5605465 0 5582 519 19 0.05058 0.27027 1615 0 0.950 5604224 0 5569 536 20 0.04973 0.26608 1616 0 0.943 5603940 0 5560 535 26 0.05109 0.22890 1617 0 0.952 5601832 0 5608 550 20 0.05190 0.25232 1618 0 0.949 5601207 0 5547 528 13 0.05298 0.24319 1619 0 0.959 5603905 0 5574 523 16 0.05067 0.21626 1620 0 0.947 5603165 0 5623 523 11 0.05079 0.23796 1621 0 0.953 5603388 0 5642 537 9 0.05036 0.25311 1622 0 0.952 5603688 0 5651 532 15 0.05119 0.24702 1623 0 0.959 5603555 0 5624 547 16 0.05059 0.24428 1624 0 0.992 5602888 0 5593 547 11 0.05026 0.26078 1625 0 0.956 5601170 0 5597 571 18 0.05100 0.24303 1626 0 0.986 5602090 0 5596 559 17 0.05126 0.25121 1627 0 0.974 5601712 0 5587 567 22 0.05017 0.25222 1628 0 0.985 5601033 0 5595 578 19 0.04918 0.25592 1629 0 0.973 5599347 0 5598 602 26 0.04865 0.23529 1630 0 0.983 5599517 0 5588 581 22 0.04972 0.23991 1631 0 0.959 5598966 0 5602 570 18 0.05151 0.24922 1632 0 0.965 5596544 0 5603 560 14 0.05483 0.27412 1633 0 0.966 5599122 0 5585 567 17 0.05299 0.26048 1634 0 0.968 5600908 0 5583 567 15 0.05169 0.25813 3842 OUT OF 3992 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 1.34 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.21 SPACE GROUP NUMBER 75 UNIT CELL PARAMETERS 73.907 73.907 110.105 90.000 90.000 90.000 REC. CELL PARAMETERS 0.013531 0.013531 0.009082 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS -8.681 16.081 -71.612 COORDINATES OF UNIT CELL B-AXIS -13.059 70.622 17.442 COORDINATES OF UNIT CELL C-AXIS 107.598 21.903 -8.124 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION -0.026 0.030 -0.096 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.159 LAB COORDINATES OF ROTATION AXIS 0.999987 -0.002728 0.004401 DIRECT BEAM COORDINATES (REC. ANGSTROEM) -0.003043 -0.000551 0.896189 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1229.17 1252.50 DETECTOR ORIGIN (PIXELS) AT 1234.59 1253.48 CRYSTAL TO DETECTOR DISTANCE (mm) 274.89 LAB COORDINATES OF DETECTOR X-AXIS 1.000000 0.000000 0.000000 LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 STANDARD DEVIATIONS OF BEAM DIVERGENCE AND REFLECTING RANGE OBTAINED FROM 3842 REFLECTION PROFILES AT 9 POSITIONS ON THE DETECTOR SURFACE. POSITION NUMBER 1 2 3 4 5 6 7 8 9 X-COORDINATE (pixel) 1231.0 2148.9 1880.1 1231.0 582.0 313.1 581.9 1231.0 1880.0 Y-COORDINATE (pixel) 1263.0 1263.0 1928.9 2204.8 1928.9 1263.0 597.1 321.2 597.0 NUMBER 952 207 405 546 398 257 355 391 249 SIGMAB (degree) 0.065 0.069 0.063 0.063 0.062 0.065 0.068 0.067 0.067 SIGMAR (degree) 0.146 0.139 0.140 0.143 0.142 0.140 0.140 0.139 0.138 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 3842 STRONG REFLECTIONS ***** 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 0 1 1 0 0 -1 0 0 0 -1 -1 -1 -1 0 1 1 0 0 -1 0 0 0 -1 -1 -1 -1 -1 0 1 0 -1 -2 0 0 0 -1 -1 0 0 0 1 2 1 1 0 -1 0 0 -1 -1 -1 0 0 2 2 1 0 -1 -2 0 0 -1 -1 -1 -1 -1 2 3 2 0 -2 -4 0 -1 -1 -1 0 0 1 2 3 2 1 0 -1 0 0 -1 -1 0 0 1 3 4 2 1 -1 -2 0 -1 -1 -1 -1 0 1 5 6 4 1 -1 -3 0 -1 -1 -1 0 0 1 3 3 2 1 0 -1 -1 0 -1 -1 0 0 1 4 5 3 2 0 -2 -3 -1 -1 -1 -1 1 4 9 11 6 2 -1 -3 -3 0 0 0 0 0 1 3 3 2 1 0 -1 -1 -1 -1 -1 0 0 1 5 7 4 2 0 -2 -2 -1 -1 -1 -1 2 8 18 19 9 3 -1 -3 -4 0 0 0 0 0 1 3 3 1 0 0 -1 -1 -1 -1 0 0 0 2 5 7 4 1 -1 -2 -2 -2 -1 -1 0 2 11 29 28 11 3 -1 -3 -3 0 -1 0 0 0 1 3 3 1 0 0 -1 -1 -1 -1 -1 0 1 2 6 7 3 1 -1 -2 -2 -2 -1 -1 -1 2 12 36 35 11 2 -1 -3 -4 -1 0 0 0 1 1 2 2 0 0 -1 -1 -2 -1 -1 -1 0 1 2 5 6 2 0 -1 -2 -2 -2 -2 -2 -1 2 11 31 29 8 0 -2 -4 -4 0 0 0 0 0 1 1 2 0 -1 -1 -1 0 -1 -1 -1 0 1 2 4 4 1 -1 -1 -2 0 -2 -2 -2 -1 1 6 17 17 4 -1 -3 -4 0 0 0 0 0 0 0 1 1 0 -1 -1 -1 0 0 -1 -1 0 0 1 2 2 0 -1 -2 -2 0 0 -2 -2 -2 0 1 6 7 1 -2 -3 -3 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 1 -1 -1 -1 0 0 0 -2 -2 -1 -1 -1 0 1 -1 -3 -3 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 0 0 0 0 -1 -1 -1 -1 0 -1 -2 0 0 0 0 0 0 -1 -2 -2 -1 -1 -2 -3 0 0 0 0 0 0 -2 -2 -2 -1 0 -1 -2 0 0 0 0 0 0 -4 -3 -2 -1 0 -2 -3 0 0 0 0 0 0 -3 -3 -2 0 0 -2 -3 0 0 0 0 -3 -2 -2 -2 -1 0 1 0 -2 -3 0 0 0 -4 -3 -3 -2 -1 1 2 0 -3 -4 0 0 0 -4 -3 -3 -2 0 3 3 0 -3 -4 0 0 0 -2 -2 -2 -1 2 4 5 3 0 -3 -5 0 0 -3 -3 -2 -1 2 6 8 4 0 -4 -6 0 0 -3 -3 -3 -1 4 9 9 3 -2 -5 -5 0 -2 -2 -2 -1 2 7 13 13 8 2 -2 -5 0 -3 -3 -3 -2 2 9 16 18 12 3 -3 -6 0 -3 -3 -3 -2 2 10 19 19 10 1 -4 -5 0 -2 -2 -2 0 7 19 29 25 13 5 -1 -4 -5 -3 -3 -2 0 9 22 32 32 21 8 -1 -5 -6 -3 -3 -3 -1 6 20 33 33 18 4 -3 -5 -5 -2 -2 -2 1 14 40 58 45 20 7 0 -4 -6 -3 -3 -2 3 20 45 59 52 31 13 0 -5 -6 -3 -3 -2 1 11 33 53 49 26 6 -2 -5 -6 -2 -2 -2 1 18 59 94 71 27 8 0 -4 -5 -2 -3 -2 5 31 70 95 75 40 16 1 -5 -6 -3 -3 -2 2 16 47 77 62 31 8 -2 -5 -6 -2 -3 -2 1 14 54100 78 27 7 -1 -5 -6 -2 -3 -2 4 28 74100 76 42 17 1 -5 -7 -3 -3 -2 3 18 51 76 56 29 9 -2 -5 -6 -3 -3 -2 -1 7 31 63 55 20 4 -2 -5 -5 -3 -3 -2 1 15 47 65 53 33 13 0 -5 -5 -2 -2 -2 1 14 39 52 37 21 7 -2 -5 -5 -3 -3 -2 -1 2 12 26 27 12 0 -4 -5 0 -3 -3 -3 -2 4 19 29 27 18 6 -2 -6 0 -3 -3 -2 -1 6 20 28 20 12 3 -3 -6 0 0 -3 -3 -2 -1 2 7 9 4 -2 -4 -5 0 0 -3 -3 -3 -1 4 9 9 5 0 -4 -5 0 0 -3 -3 -2 1 7 11 8 5 0 -3 -5 0 0 -2 -3 -3 -2 -2 0 1 -1 -3 -4 0 0 0 -3 -3 -3 -2 -1 0 1 -1 -3 -4 0 0 0 -2 -3 -3 -2 0 2 2 0 -2 -3 0 0 0 0 0 -3 -2 -3 -2 -2 -3 -3 0 0 0 0 0 0 -3 -2 -3 -3 -3 -3 -4 0 0 0 0 0 0 -3 -3 -2 -1 -1 -3 -3 0 0 0 0 0 0 -2 -2 0 1 0 -1 -1 0 0 0 0 0 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -3 -2 -2 -1 1 2 2 0 -1 -2 0 0 0 -1 -1 -1 0 0 1 1 0 -1 -1 0 0 0 0 -1 -1 0 0 1 1 0 0 0 0 0 0 -2 -2 -1 0 3 6 5 1 -1 -2 -3 0 0 -1 -1 0 0 2 2 2 1 0 -1 -1 0 0 -1 -1 0 0 1 1 1 0 0 -1 -1 0 -2 -2 -2 -1 2 7 11 8 3 0 -2 -3 0 -1 -1 -1 0 1 3 4 2 1 0 -1 -1 0 0 -1 0 0 0 2 2 2 1 0 -1 -1 0 -3 -2 -2 0 3 11 17 12 5 0 -2 -3 -3 -1 -1 -1 0 1 4 5 3 1 0 -1 -2 -1 0 -1 0 0 0 2 3 2 1 0 -1 -1 -1 -3 -2 -2 0 3 12 21 15 5 0 -2 -3 -4 -1 -1 -1 0 1 4 6 3 1 0 -1 -2 -2 -1 -1 0 0 1 3 4 2 1 0 0 -1 -1 -2 -2 -1 0 3 13 21 14 5 0 -2 -3 -4 -1 -1 0 0 1 4 6 3 1 0 -1 -1 -2 -1 0 0 0 1 2 4 2 1 0 0 -1 -1 -2 -2 -1 0 6 18 24 13 4 0 -2 -3 -4 -1 -1 0 0 1 4 5 3 1 0 -1 -1 -2 -1 0 0 0 1 2 3 2 1 0 0 -1 -1 -2 -2 -1 1 8 20 24 11 3 -1 -2 -3 -3 -1 -1 0 0 2 5 5 2 1 0 -1 -2 -2 -1 -1 0 0 0 1 3 2 1 0 -1 -1 -1 -2 -2 -1 0 5 13 15 8 2 -1 -2 -3 0 -1 -1 -1 0 2 4 4 2 0 0 -1 -2 0 0 -1 0 0 0 1 2 1 0 0 -1 -1 0 0 -2 -2 -1 1 5 7 4 0 -2 -2 -3 0 0 -1 -1 0 1 2 2 1 0 -1 -1 -1 0 0 -1 -1 0 0 0 1 1 0 0 -1 -1 0 0 -2 -2 -2 -1 1 2 1 -1 -2 -2 0 0 0 -1 -1 -1 0 0 1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 1 0 0 -1 -1 0 0 0 0 0 -2 -1 -1 0 -1 -2 -2 0 0 0 0 0 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 0 0 0 0 -1 0 0 0 21462 REFLECTION INTENSITIES INTEGRATED ****************************************************************************** PROCESSING OF IMAGES 1635 ... 1685 ****************************************************************************** USING 4 PROCESSORS *** DEFINITION OF SYMBOLS *** IER = ERROR CODE AFTER ACCESSING DATA IMAGE 0: NO ERROR -1: CANNOT OPEN OR READ IMAGE FILE -3: WRONG DATA FORMAT SCALE = SCALING FACTOR FOR THIS DATA IMAGE NBKG = NUMBER OF BACKGROUND PIXELS ON DATA IMAGE NOVL = NUMBER OF OVERLOADED REFLECTIONS ON DATA IMAGE NEWALD = NUMBER OF REFLECTIONS CLOSE TO THE EWALD SPHERE NSTRONG = NUMBER OF STRONG REFLECTIONS ON DATA IMAGE NREJ = NUMBER OF UNEXPECTED REFLECTIONS SIGMAB = BEAM_DIVERGENCE_E.S.D.=SIGMAB SIGMAR = REFLECTING_RANGE_E.S.D.=SIGMAR (MOSAICITY) IMAGE IER SCALE NBKG NOVL NEWALD NSTRONG NREJ SIGMAB SIGMAR 1635 0 0.967 5601240 0 5621 574 11 0.05039 0.27751 1636 0 0.964 5600921 0 5647 587 19 0.04852 0.25406 1637 0 0.978 5600337 0 5626 588 18 0.04946 0.25060 1638 0 0.967 5599298 0 5602 589 15 0.04952 0.24583 1639 0 0.970 5598604 0 5574 594 12 0.05263 0.26415 1640 0 0.969 5598147 0 5574 593 12 0.05276 0.27708 1641 0 0.979 5599778 0 5612 587 18 0.05136 0.27688 1642 0 0.972 5601496 0 5611 581 25 0.04872 0.24619 1643 0 0.977 5602275 0 5620 573 18 0.04913 0.26925 1644 0 0.976 5601465 0 5638 583 12 0.05005 0.28015 1645 0 0.980 5602355 0 5626 577 20 0.04998 0.25014 1646 0 0.983 5601548 0 5610 570 27 0.05078 0.23708 1647 0 0.975 5600915 0 5586 570 24 0.05083 0.24199 1648 0 0.990 5598675 0 5587 592 20 0.05165 0.25652 1649 0 0.972 5599237 0 5590 588 22 0.05004 0.24110 1650 0 0.988 5599849 0 5598 593 17 0.05026 0.25594 1651 0 0.973 5599908 0 5590 589 15 0.04975 0.26207 1652 0 0.987 5598954 0 5629 603 9 0.04865 0.26982 1653 0 0.983 5597773 0 5627 598 13 0.05089 0.27261 1654 0 0.987 5598860 0 5602 613 19 0.04950 0.26554 1655 0 0.988 5596996 0 5612 627 15 0.05107 0.28574 1656 0 0.983 5595170 0 5630 637 15 0.05193 0.28303 1657 0 0.997 5598896 0 5627 630 21 0.05027 0.26415 1658 0 0.986 5599517 0 5626 614 16 0.04816 0.28802 1659 0 0.994 5599588 0 5622 603 20 0.04994 0.28294 1660 0 0.990 5598421 0 5627 608 31 0.04823 0.24672 1661 0 0.999 5596942 0 5654 626 25 0.04949 0.26202 1662 0 0.992 5596929 0 5628 624 24 0.04952 0.26687 1663 0 1.002 5595969 0 5592 603 18 0.05204 0.29741 1664 0 1.005 5596869 0 5645 601 17 0.05187 0.28342 1665 0 0.997 5596942 0 5620 620 26 0.05066 0.26062 1666 0 1.013 5598812 0 5620 621 20 0.04923 0.26637 1667 0 0.992 5599093 0 5618 615 13 0.04883 0.28032 1668 0 1.009 5595672 0 5640 632 7 0.05059 0.30713 1669 0 0.994 5597029 0 5614 608 24 0.05044 0.26592 1670 0 1.005 5594761 0 5607 606 19 0.05201 0.27724 1671 0 1.001 5595045 0 5623 598 15 0.05250 0.29791 1672 0 1.002 5596773 0 5623 593 16 0.05193 0.28622 1673 0 1.009 5598365 0 5640 598 24 0.05008 0.25478 1674 0 1.005 5598285 0 5607 616 18 0.04937 0.26054 1675 0 1.015 5597273 0 5633 620 15 0.05055 0.28589 1676 0 1.004 5597694 0 5643 607 19 0.05011 0.26089 1677 0 1.024 5596222 0 5614 617 18 0.04953 0.26810 1678 0 1.012 5595360 0 5603 619 24 0.05058 0.26812 1679 0 1.023 5596588 0 5601 612 17 0.04945 0.27391 1680 0 1.018 5595407 0 5612 625 12 0.04977 0.29432 1681 0 1.016 5595776 0 5581 634 25 0.05008 0.26187 1682 0 1.016 5595925 0 5599 629 22 0.04959 0.25524 1683 0 1.017 5594583 0 5603 631 17 0.05104 0.28140 1684 0 1.023 5594636 0 5627 631 10 0.05103 0.29275 1685 0 1.015 5592035 0 5624 635 6 0.05217 0.32351 4152 OUT OF 4208 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 1.32 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.18 SPACE GROUP NUMBER 75 UNIT CELL PARAMETERS 73.940 73.940 110.113 90.000 90.000 90.000 REC. CELL PARAMETERS 0.013525 0.013525 0.009082 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS -8.648 16.092 -71.647 COORDINATES OF UNIT CELL B-AXIS -13.067 70.654 17.446 COORDINATES OF UNIT CELL C-AXIS 107.612 21.895 -8.071 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION -0.025 0.053 -0.093 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.159 LAB COORDINATES OF ROTATION AXIS 0.999987 -0.002728 0.004401 DIRECT BEAM COORDINATES (REC. ANGSTROEM) -0.003043 -0.000551 0.896189 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1229.17 1252.50 DETECTOR ORIGIN (PIXELS) AT 1234.59 1253.48 CRYSTAL TO DETECTOR DISTANCE (mm) 274.89 LAB COORDINATES OF DETECTOR X-AXIS 1.000000 0.000000 0.000000 LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 STANDARD DEVIATIONS OF BEAM DIVERGENCE AND REFLECTING RANGE OBTAINED FROM 4152 REFLECTION PROFILES AT 9 POSITIONS ON THE DETECTOR SURFACE. 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 STANDARD DEVIATION (DEGREES) OF BEAM DIVERGENCE BATCH- PROFILE NUMBER NUMBER 1 2 3 4 5 6 7 8 9 1 0.043 0.040 0.041 0.044 0.048 0.052 0.054 0.050 0.044 2 0.041 0.039 0.039 0.043 0.047 0.050 0.052 0.049 0.043 3 0.040 0.038 0.037 0.041 0.046 0.048 0.049 0.045 0.042 4 0.038 0.037 0.036 0.039 0.043 0.044 0.045 0.043 0.041 5 0.037 0.037 0.036 0.039 0.042 0.042 0.042 0.041 0.040 6 0.036 0.037 0.036 0.038 0.041 0.040 0.039 0.039 0.039 7 0.036 0.037 0.037 0.039 0.041 0.039 0.037 0.038 0.039 8 0.037 0.038 0.038 0.040 0.041 0.038 0.037 0.038 0.040 9 0.037 0.040 0.040 0.042 0.043 0.039 0.037 0.040 0.041 10 0.038 0.041 0.042 0.044 0.043 0.039 0.038 0.041 0.043 11 0.039 0.042 0.044 0.047 0.046 0.040 0.040 0.043 0.044 12 0.040 0.043 0.045 0.048 0.047 0.041 0.041 0.044 0.045 13 0.041 0.044 0.047 0.049 0.048 0.042 0.042 0.045 0.046 14 0.041 0.044 0.047 0.049 0.048 0.042 0.042 0.046 0.046 15 0.042 0.045 0.048 0.050 0.048 0.043 0.043 0.046 0.046 16 0.042 0.045 0.049 0.050 0.048 0.043 0.044 0.046 0.046 17 0.042 0.045 0.048 0.050 0.048 0.043 0.044 0.046 0.045 18 0.042 0.044 0.048 0.049 0.047 0.043 0.045 0.046 0.045 19 0.042 0.044 0.047 0.049 0.047 0.043 0.046 0.046 0.045 20 0.042 0.044 0.047 0.048 0.047 0.044 0.046 0.047 0.046 21 0.043 0.044 0.046 0.047 0.046 0.044 0.047 0.047 0.046 22 0.044 0.046 0.047 0.048 0.047 0.046 0.048 0.048 0.048 23 0.044 0.046 0.047 0.048 0.046 0.045 0.048 0.049 0.048 24 0.045 0.049 0.049 0.048 0.047 0.047 0.049 0.051 0.052 25 0.047 0.052 0.050 0.049 0.048 0.048 0.051 0.054 0.056 26 0.048 0.055 0.051 0.049 0.049 0.049 0.051 0.056 0.058 27 0.050 0.058 0.052 0.050 0.050 0.050 0.053 0.058 0.062 28 0.051 0.059 0.052 0.050 0.050 0.051 0.053 0.059 0.063 29 0.051 0.061 0.053 0.050 0.050 0.051 0.054 0.060 0.065 30 0.051 0.060 0.053 0.049 0.049 0.049 0.054 0.060 0.064 31 0.050 0.060 0.053 0.049 0.048 0.049 0.054 0.060 0.065 32 0.050 0.059 0.052 0.048 0.047 0.048 0.053 0.060 0.064 33 0.049 0.059 0.052 0.047 0.046 0.047 0.053 0.060 0.064 STANDARD DEVIATION (DEGREES) OF REFLECTING RANGE BATCH- PROFILE NUMBER NUMBER 1 2 3 4 5 6 7 8 9 1 0.161 0.162 0.126 0.122 0.143 0.172 0.169 0.171 0.177 2 0.159 0.159 0.119 0.118 0.145 0.180 0.171 0.171 0.182 3 0.157 0.162 0.122 0.124 0.153 0.189 0.172 0.170 0.188 4 0.161 0.165 0.127 0.134 0.164 0.195 0.172 0.172 0.188 5 0.162 0.171 0.133 0.139 0.170 0.196 0.170 0.171 0.191 6 0.159 0.163 0.139 0.154 0.179 0.194 0.170 0.166 0.175 7 0.162 0.168 0.151 0.168 0.192 0.193 0.159 0.158 0.170 8 0.158 0.155 0.145 0.170 0.191 0.186 0.155 0.155 0.161 9 0.159 0.150 0.146 0.172 0.199 0.188 0.149 0.146 0.152 10 0.155 0.143 0.148 0.172 0.189 0.175 0.128 0.127 0.141 11 0.157 0.144 0.151 0.171 0.188 0.171 0.123 0.124 0.140 12 0.162 0.139 0.153 0.172 0.188 0.167 0.113 0.122 0.139 13 0.164 0.137 0.148 0.175 0.180 0.164 0.115 0.129 0.145 14 0.167 0.135 0.143 0.178 0.187 0.153 0.114 0.140 0.157 15 0.162 0.136 0.139 0.179 0.195 0.147 0.118 0.155 0.164 16 0.156 0.136 0.133 0.171 0.184 0.138 0.119 0.165 0.165 17 0.164 0.142 0.131 0.171 0.182 0.139 0.125 0.177 0.183 18 0.167 0.142 0.127 0.169 0.170 0.131 0.130 0.172 0.176 19 0.167 0.144 0.127 0.164 0.171 0.128 0.128 0.171 0.171 20 0.160 0.139 0.125 0.156 0.159 0.121 0.132 0.172 0.171 21 0.158 0.151 0.130 0.151 0.151 0.116 0.128 0.170 0.170 22 0.146 0.143 0.130 0.147 0.139 0.110 0.123 0.172 0.172 23 0.143 0.138 0.129 0.147 0.136 0.110 0.129 0.171 0.171 24 0.141 0.151 0.143 0.154 0.137 0.106 0.120 0.169 0.172 25 0.142 0.143 0.140 0.155 0.137 0.107 0.121 0.165 0.171 26 0.137 0.137 0.127 0.155 0.142 0.111 0.119 0.160 0.172 27 0.138 0.131 0.122 0.148 0.147 0.114 0.121 0.154 0.162 28 0.139 0.131 0.126 0.135 0.141 0.117 0.123 0.149 0.154 29 0.140 0.128 0.138 0.138 0.151 0.125 0.126 0.146 0.145 30 0.144 0.131 0.141 0.142 0.156 0.131 0.133 0.143 0.138 31 0.146 0.136 0.142 0.149 0.157 0.142 0.141 0.146 0.138 32 0.148 0.143 0.145 0.154 0.161 0.150 0.153 0.152 0.146 33 0.150 0.150 0.144 0.147 0.144 0.151 0.156 0.161 0.151 ***** SUGGESTED VALUES FOR INPUT PARAMETERS ***** BEAM_DIVERGENCE= 0.46301 BEAM_DIVERGENCE_E.S.D.= 0.04630 REFLECTING_RANGE= 1.05946 REFLECTING_RANGE_E.S.D.= 0.15135 NUMBER OF STRONG REFLECTIONS USED FOR LEARNING REFERENCE PROFILES BATCH- PROFILE NUMBER NUMBER 1 2 3 4 5 6 7 8 9 1 1129 327 525 716 493 289 407 605 523 2 1123 327 551 752 510 295 456 707 545 3 1119 321 560 765 520 298 472 737 533 4 1122 345 568 744 498 292 496 758 555 5 1128 345 593 781 537 321 538 799 560 6 1142 349 594 776 530 321 554 808 557 7 1132 335 580 762 526 324 564 789 526 8 1111 333 579 764 524 320 584 804 526 9 1122 337 578 775 548 327 574 773 518 10 1148 351 585 750 525 328 596 771 519 11 1118 325 546 715 524 324 584 752 494 12 1114 335 533 691 489 323 593 746 504 13 1133 329 514 675 499 335 594 739 506 14 1089 325 496 609 439 312 582 754 509 15 1097 336 479 577 426 315 577 744 522 16 1080 319 457 548 411 314 566 727 517 17 1023 315 436 511 386 292 502 655 489 18 1028 294 409 476 378 298 500 640 470 19 997 289 402 457 365 299 482 587 438 20 977 290 401 446 344 282 436 525 411 21 966 281 399 427 341 277 417 491 387 22 900 265 380 403 314 252 367 424 342 23 887 259 375 401 318 247 352 414 315 24 891 246 382 410 302 240 347 401 315 25 872 238 384 418 305 240 328 372 290 26 882 231 386 437 319 235 325 361 275 27 883 226 392 452 333 248 330 354 260 28 901 221 410 479 350 247 325 356 255 29 916 221 417 516 365 247 323 350 250 30 926 217 392 489 362 255 352 372 248 31 936 214 386 484 369 254 357 381 253 32 952 207 405 546 398 257 355 391 249 33 977 213 443 645 455 275 382 428 263 margin 33820 9567 15538 19395 14001 9485 15217 19517 13921 NUMBER OF GRID POINTS IN REFERENCE PROFILES WITH SIGNAL > 2.% OF MAXIMUM BATCH- PROFILE NUMBER NUMBER 1 2 3 4 5 6 7 8 9 1 183 158 139 154 170 205 189 163 160 2 176 145 125 139 163 203 178 155 153 3 164 144 116 136 162 194 167 147 149 4 162 145 110 134 157 179 156 140 153 5 151 150 112 131 154 177 149 129 151 6 135 143 111 125 146 163 129 122 139 7 135 144 120 131 153 160 123 126 142 8 138 132 119 125 150 145 112 123 139 9 142 137 125 129 157 149 112 129 148 10 144 138 127 137 152 149 120 136 145 11 149 149 141 159 171 157 127 140 150 12 162 149 149 169 178 164 123 149 156 13 169 156 157 171 182 163 121 149 164 14 165 155 154 166 182 159 124 150 161 15 170 161 156 168 183 160 128 145 156 16 171 164 157 162 178 157 127 148 158 17 169 163 164 168 182 164 140 162 164 18 168 160 164 176 174 156 143 162 164 19 170 155 159 177 176 156 149 174 167 20 163 154 159 172 169 156 155 173 165 21 158 148 148 165 167 151 149 170 168 22 148 148 147 163 161 154 150 168 161 23 141 146 141 159 152 139 147 168 163 24 142 146 146 155 157 141 151 168 172 25 151 150 148 150 155 142 152 170 169 26 154 158 148 155 154 146 159 178 174 27 166 171 155 154 159 153 172 183 181 28 176 181 150 157 162 154 176 187 182 29 184 188 158 161 161 163 182 194 188 30 193 189 163 161 157 167 187 201 194 31 204 203 167 170 162 177 190 201 201 32 213 210 166 162 161 178 196 200 200 33 210 208 170 164 157 175 195 195 203 margin 236 270 238 256 269 261 250 273 294 MINIMUM INTEGRATION VOLUME IS 110 GRID POINTS CORRELATIONS BETWEEN REFERENCE PROFILES WITH CENTRAL PROFILE #1 BATCH- PROFILE NUMBER NUMBER 1 2 3 4 5 6 7 8 9 1 1.00 0.96 0.91 0.80 0.64 0.76 0.67 0.71 0.85 2 1.00 0.97 0.91 0.81 0.66 0.78 0.69 0.71 0.86 3 1.00 0.97 0.92 0.84 0.70 0.80 0.74 0.76 0.89 4 1.00 0.98 0.94 0.88 0.77 0.85 0.80 0.82 0.92 5 1.00 0.99 0.96 0.92 0.80 0.88 0.87 0.86 0.93 6 1.00 0.98 0.97 0.94 0.85 0.91 0.92 0.92 0.96 7 1.00 0.97 0.96 0.95 0.88 0.93 0.96 0.95 0.97 8 1.00 0.96 0.95 0.94 0.90 0.94 0.96 0.95 0.95 9 1.00 0.94 0.92 0.90 0.89 0.94 0.94 0.93 0.91 10 1.00 0.93 0.89 0.85 0.87 0.95 0.92 0.89 0.88 11 1.00 0.93 0.86 0.83 0.87 0.95 0.87 0.85 0.85 12 1.00 0.92 0.84 0.78 0.83 0.94 0.84 0.82 0.82 13 1.00 0.92 0.82 0.78 0.85 0.95 0.82 0.80 0.81 14 1.00 0.92 0.82 0.76 0.83 0.94 0.82 0.78 0.79 15 1.00 0.92 0.82 0.75 0.83 0.93 0.82 0.79 0.79 16 1.00 0.92 0.84 0.77 0.84 0.93 0.83 0.82 0.80 17 1.00 0.92 0.88 0.82 0.85 0.92 0.86 0.86 0.83 18 1.00 0.93 0.91 0.86 0.87 0.93 0.88 0.89 0.87 19 1.00 0.93 0.92 0.90 0.88 0.92 0.90 0.92 0.88 20 1.00 0.93 0.93 0.91 0.90 0.93 0.92 0.93 0.89 21 1.00 0.91 0.90 0.92 0.90 0.93 0.93 0.94 0.88 22 1.00 0.90 0.87 0.92 0.91 0.94 0.94 0.95 0.89 23 1.00 0.88 0.83 0.92 0.93 0.95 0.95 0.94 0.88 24 1.00 0.85 0.75 0.90 0.95 0.94 0.94 0.93 0.85 25 1.00 0.82 0.72 0.91 0.97 0.94 0.95 0.90 0.82 26 1.00 0.80 0.68 0.91 0.98 0.95 0.94 0.88 0.78 27 1.00 0.78 0.65 0.90 0.98 0.94 0.93 0.84 0.75 28 1.00 0.77 0.61 0.88 0.98 0.93 0.91 0.79 0.70 29 1.00 0.74 0.59 0.87 0.97 0.93 0.90 0.76 0.65 30 1.00 0.71 0.58 0.85 0.95 0.93 0.89 0.75 0.65 31 1.00 0.71 0.57 0.84 0.93 0.92 0.88 0.73 0.61 32 1.00 0.73 0.59 0.82 0.91 0.91 0.88 0.69 0.60 33 1.00 0.74 0.59 0.80 0.92 0.91 0.87 0.67 0.59 margin 1.00 0.95 0.95 0.98 0.98 0.97 0.97 0.96 0.95 CORRELATIONS BETWEEN REFERENCE PROFILES WITH RUN-AVERAGED PROFILES BATCH- PROFILE NUMBER NUMBER 1 2 3 4 5 6 7 8 9 1 0.94 0.86 0.94 0.80 0.58 0.68 0.63 0.73 0.78 2 0.94 0.87 0.93 0.78 0.58 0.69 0.65 0.73 0.80 3 0.93 0.89 0.92 0.79 0.63 0.72 0.68 0.77 0.82 4 0.93 0.89 0.91 0.82 0.67 0.75 0.74 0.82 0.85 5 0.92 0.88 0.88 0.83 0.71 0.79 0.79 0.84 0.85 6 0.91 0.89 0.85 0.82 0.74 0.79 0.83 0.88 0.88 7 0.92 0.89 0.83 0.83 0.78 0.81 0.86 0.89 0.88 8 0.92 0.89 0.84 0.85 0.81 0.82 0.85 0.87 0.86 9 0.93 0.90 0.84 0.84 0.82 0.82 0.86 0.85 0.85 10 0.95 0.90 0.79 0.81 0.82 0.87 0.88 0.84 0.83 11 0.96 0.90 0.80 0.81 0.84 0.89 0.88 0.82 0.82 12 0.97 0.92 0.79 0.78 0.81 0.91 0.88 0.80 0.81 13 0.97 0.92 0.79 0.78 0.83 0.92 0.88 0.80 0.81 14 0.98 0.93 0.79 0.76 0.81 0.94 0.89 0.79 0.82 15 0.98 0.93 0.80 0.76 0.83 0.95 0.88 0.82 0.82 16 0.98 0.93 0.81 0.77 0.83 0.95 0.89 0.83 0.83 17 0.97 0.92 0.85 0.82 0.84 0.95 0.90 0.84 0.83 18 0.97 0.93 0.87 0.84 0.85 0.94 0.89 0.84 0.84 19 0.96 0.91 0.88 0.86 0.86 0.94 0.90 0.84 0.83 20 0.96 0.92 0.90 0.87 0.87 0.93 0.89 0.84 0.84 21 0.96 0.89 0.86 0.88 0.88 0.94 0.91 0.85 0.82 22 0.94 0.90 0.85 0.86 0.86 0.92 0.90 0.87 0.84 23 0.93 0.89 0.83 0.85 0.86 0.90 0.88 0.86 0.83 24 0.92 0.82 0.77 0.83 0.86 0.91 0.92 0.87 0.79 25 0.90 0.77 0.76 0.84 0.86 0.89 0.89 0.81 0.72 26 0.88 0.74 0.77 0.85 0.85 0.87 0.86 0.77 0.66 27 0.87 0.72 0.77 0.85 0.83 0.85 0.85 0.73 0.62 28 0.87 0.71 0.75 0.85 0.83 0.85 0.84 0.68 0.57 29 0.88 0.69 0.74 0.85 0.84 0.86 0.85 0.68 0.55 30 0.91 0.67 0.72 0.84 0.85 0.89 0.87 0.72 0.57 31 0.92 0.68 0.71 0.85 0.86 0.89 0.87 0.70 0.56 32 0.93 0.69 0.72 0.84 0.85 0.89 0.86 0.68 0.54 33 0.93 0.69 0.73 0.84 0.88 0.90 0.85 0.66 0.54 margin 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 CORRELATION BETWEEN OBSERVED AND EXPECTED PROFILES I/Sigma = mean of intensity/Sigma, where Sigma^2 = 4.0*[variance(I; from counting statistics) + 0.00010*I^2] CORR = mean correlation factor between observed and expected reflection profiles. E.S.D. = estimated standard deviation of CORR. = mean LP-corrected reflection intensity, assuming unpolarized incident beam. NUMBER = number of accepted reflections used to calculate I/Sigma, CORR, E.S.D., and . I/Sigma CORR E.S.D. NUMBER -3...-2 -0.135 0.037 -106. 6 -2...-1 -0.092 0.017 -65. 1053 -1... 0 -0.074 0.018 -17. 78057 0... 1 0.083 0.023 26. 168513 1... 2 0.138 0.036 87. 58911 2... 3 0.216 0.049 153. 29645 3... 6 0.349 0.088 271. 44952 6... 9 0.527 0.089 481. 23698 9...12 0.636 0.086 707. 16443 12...15 0.699 0.081 945. 12624 15...18 0.736 0.079 1212. 10234 18...21 0.756 0.080 1496. 8532 21...24 0.764 0.083 1836. 7648 24...27 0.767 0.086 2228. 7078 27...30 0.758 0.093 2606. 6389 30...33 0.749 0.097 3113. 6136 33...36 0.742 0.099 3839. 6323 36...39 0.725 0.104 4705. 6496 39...42 0.708 0.107 6075. 7293 42...45 0.680 0.108 8366. 8193 45...48 0.645 0.113 13683. 9086 48...51 0.572 0.118 25840. 3671 520981 REFLECTIONS SAVED ON FILE "INTEGRATE.HKL" total elapsed wall-clock time for INTEGRATE 679.7 sec TASK cpu time (sec) elapsed wall-clock time (sec) 1 1170.1 674.0