***** 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/c23_high/test_1_00???.cbf CBF DATA_RANGE= 1 180 NUMBER_OF_IMAGES_IN_CACHE= 6 MINIMUM_VALID_PIXEL_VALUE= 0 OVERLOAD= 1174739 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= 74.28 74.28 110.36 90.000 90.000 90.000 ROTATION_AXIS= 0.99999 -0.00375 0.00319 OSCILLATION_RANGE= 1.000000 DEGREES STARTING_ANGLE= 0.000 STARTING_FRAME= 1 X-RAY_WAVELENGTH= 1.11583 ANGSTROM INCIDENT_BEAM_DIRECTION= -0.002295 -0.000688 0.896191 NUMBER OF DETECTOR SEGMENTS 1 NX= 2463 NY= 2527 QX= 0.17200 QY= 0.17200 ORGX= 1232.71 ORGY= 1253.17 DETECTOR_DISTANCE= 199.973 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) 49.921 1.174 NUMBER OF TRUSTED DETECTOR PIXELS 5595634 MEAN CONTENTS OF TRUSTED PIXELS IN BACKGROUND TABLE 32857.836 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= 1.05 ****************************************************************************** PROCESSING OF IMAGES 1 ... 5 ****************************************************************************** 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 0.997 5309350 3 20049 2003 20 0.07143 0.29927 2 0 0.995 5313950 0 20002 2021 25 0.07078 0.30893 3 0 0.993 5323126 0 20052 1977 20 0.07133 0.33625 4 0 0.989 5318785 0 20090 1994 66 0.07175 0.26917 5 0 0.988 5326960 0 19964 2001 37 0.07011 0.29183 3854 OUT OF 4010 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 1.65 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.27 SPACE GROUP NUMBER 75 UNIT CELL PARAMETERS 74.272 74.272 110.451 90.000 90.000 90.000 REC. CELL PARAMETERS 0.013464 0.013464 0.009054 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS 58.047 -46.214 -3.347 COORDINATES OF UNIT CELL B-AXIS 29.580 41.090 -54.341 COORDINATES OF UNIT CELL C-AXIS 53.037 61.175 75.127 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION -0.015 0.003 -0.019 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.256 LAB COORDINATES OF ROTATION AXIS 0.999988 -0.003747 0.003189 DIRECT BEAM COORDINATES (REC. ANGSTROEM) -0.002295 -0.000688 0.896191 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1229.74 1252.27 DETECTOR ORIGIN (PIXELS) AT 1232.71 1253.17 CRYSTAL TO DETECTOR DISTANCE (mm) 199.97 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 3854 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 1074 297 386 449 375 250 288 344 352 SIGMAB (degree) 0.079 0.084 0.075 0.079 0.087 0.091 0.081 0.080 0.084 SIGMAR (degree) 0.206 0.193 0.200 0.209 0.205 0.193 0.199 0.211 0.206 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 3854 STRONG REFLECTIONS ***** 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 -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 -1 -1 0 0 0 0 0 0 0 0 0 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 1 0 0 -1 -1 -1 0 0 0 0 0 1 1 2 2 0 -1 -2 -2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0 0 -1 0 0 0 0 0 1 2 6 6 3 0 -1 -2 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 1 2 2 1 1 0 0 0 0 0 0 0 1 3 10 13 7 2 -1 -2 -2 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 1 2 3 3 1 0 0 0 -1 0 0 0 1 4 13 20 14 5 0 -1 -2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 2 4 3 1 0 0 0 -1 -1 0 0 1 4 14 22 17 6 0 -1 -1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 2 1 0 0 0 -1 -1 -1 0 1 4 11 17 13 5 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 2 1 0 0 0 0 -1 -1 -1 0 0 3 6 9 7 2 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 1 0 1 0 0 0 -1 -1 0 0 0 1 3 3 2 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 0 1 0 0 0 -1 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 0 0 0 1 0 0 0 0 0 0 0 -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 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 0 -1 0 -1 -1 -2 -2 -2 0 0 0 0 0 0 -1 -1 0 0 -1 -2 -3 0 0 0 0 0 0 1 1 1 1 0 -1 -2 0 0 0 0 -1 -1 -1 0 0 1 0 -1 -2 -3 0 0 0 -2 -1 -1 0 1 2 1 -1 -3 -4 0 0 0 -1 0 0 1 2 2 2 1 -1 -3 0 0 0 -1 -1 0 0 2 6 5 1 -1 -3 -4 0 0 -2 -1 0 1 4 8 7 2 -1 -4 -5 0 -1 -1 0 0 1 3 5 5 3 0 -2 -4 0 -1 -1 -1 0 2 7 16 18 8 1 -2 -4 0 -2 -2 -2 0 4 12 26 26 12 2 -3 -5 0 -1 -2 -1 0 2 7 14 16 8 1 -2 -4 0 -1 -1 -1 0 3 12 31 39 23 6 -1 -3 -4 -2 -2 -1 1 6 23 52 58 31 7 -1 -4 -5 -2 -2 -1 0 4 13 29 34 18 4 -1 -3 -4 -1 -1 -1 0 3 15 45 62 40 13 0 -3 -4 -2 -2 -1 1 8 31 74 89 53 15 0 -4 -5 -2 -1 -1 0 4 17 41 51 31 9 0 -3 -4 -1 -1 -1 0 4 16 49 70 49 17 1 -3 -4 -2 -2 -1 2 9 31 80100 63 20 1 -4 -6 -2 -1 -1 1 5 17 45 58 37 11 0 -3 -4 -1 -1 -1 0 4 14 37 51 39 13 0 -3 -4 -1 -2 -1 2 9 26 59 73 50 15 0 -4 -5 -2 -1 -1 1 5 15 34 43 30 9 -1 -3 -3 -1 -1 -1 0 3 9 21 27 19 5 -1 -3 -3 -2 -1 -1 1 6 17 33 39 26 6 -1 -4 -4 -1 -1 -1 1 4 10 20 24 16 4 -1 -3 -3 -1 -1 -1 0 1 3 8 9 5 1 -1 -2 0 -1 -1 -1 0 2 7 13 14 7 0 -2 -3 0 -1 -1 -1 0 2 4 8 9 4 0 -1 -3 0 -1 -1 -1 0 0 1 2 2 1 -1 -2 -2 0 -1 -1 -1 0 0 1 3 3 1 -1 -3 -3 0 -1 -1 -1 0 0 1 2 2 1 -1 -2 -2 0 0 -1 -1 0 0 0 0 0 0 -1 -2 0 0 0 -1 -1 -1 0 0 0 0 -1 -2 -2 0 0 0 -1 -1 -1 0 0 0 0 0 -1 -2 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 0 0 0 0 -1 -1 -1 -1 -1 -1 -2 0 0 0 0 0 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 0 2 3 3 2 1 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 0 0 0 0 0 2 2 2 2 2 2 2 1 0 -1 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 1 2 1 1 1 2 3 2 0 -1 -2 0 0 1 1 1 1 1 1 1 1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 2 4 6 3 1 -1 -2 0 1 1 1 0 0 1 1 1 1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 1 4 8 11 6 1 -1 -2 -2 0 1 1 0 1 1 1 2 1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 1 5 12 16 10 3 0 -1 -2 0 0 0 0 0 1 2 2 2 1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 1 5 13 18 12 4 0 -1 -2 0 0 0 0 0 1 2 3 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 1 4 9 14 10 3 0 -1 -2 0 0 0 0 0 1 1 2 2 1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 -1 0 1 3 6 8 5 1 0 -1 -2 -1 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 1 1 3 3 2 0 0 -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 -1 0 0 1 1 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 0 0 0 0 -1 0 0 0 0 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 0 0 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 0 0 0 0 0 0 0 0 0 41858 REFLECTION INTENSITIES INTEGRATED ****************************************************************************** PROCESSING OF IMAGES 6 ... 10 ****************************************************************************** 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 6 0 0.986 5328301 0 20056 2081 35 0.06973 0.29074 7 0 0.984 5326158 0 20063 2037 19 0.06936 0.31032 8 0 0.982 5325579 0 20092 2013 11 0.07001 0.34019 9 0 0.977 5328553 1 20014 2044 21 0.07020 0.31590 10 0 0.974 5327553 0 19995 2030 31 0.06926 0.28318 3791 OUT OF 4013 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 1.62 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.26 SPACE GROUP NUMBER 75 UNIT CELL PARAMETERS 74.270 74.270 110.558 90.000 90.000 90.000 REC. CELL PARAMETERS 0.013464 0.013464 0.009045 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS 58.028 -46.232 -3.370 COORDINATES OF UNIT CELL B-AXIS 29.604 41.115 -54.307 COORDINATES OF UNIT CELL C-AXIS 53.099 61.162 75.251 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION -0.040 -0.024 -0.020 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.256 LAB COORDINATES OF ROTATION AXIS 0.999988 -0.003747 0.003189 DIRECT BEAM COORDINATES (REC. ANGSTROEM) -0.002295 -0.000688 0.896191 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1229.74 1252.27 DETECTOR ORIGIN (PIXELS) AT 1232.71 1253.17 CRYSTAL TO DETECTOR DISTANCE (mm) 199.97 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 3790 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 1072 293 399 460 368 238 264 323 330 SIGMAB (degree) 0.079 0.085 0.074 0.079 0.087 0.091 0.082 0.082 0.087 SIGMAR (degree) 0.208 0.195 0.201 0.210 0.208 0.194 0.199 0.211 0.212 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 3790 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 0 0 0 0 -1 -2 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 0 0 0 0 0 0 1 0 0 -1 -2 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 -1 -1 0 0 0 0 0 1 1 3 3 1 -1 -2 -2 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 1 2 1 0 -1 0 0 0 0 0 0 1 2 6 7 3 0 -1 -2 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 1 1 2 2 2 0 0 0 -1 0 0 0 0 1 3 10 13 8 2 0 -1 -2 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 1 2 3 2 1 0 0 0 0 0 0 0 1 4 13 20 13 5 0 -1 -2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 2 4 3 1 0 0 0 0 0 0 0 1 4 14 22 17 6 0 -1 -2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 2 1 0 0 0 0 -1 -1 0 1 4 11 17 14 5 0 -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 0 1 1 -1 -1 0 0 1 2 6 8 7 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 0 0 1 1 0 -1 0 0 0 0 1 2 3 2 1 0 1 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 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 0 0 0 0 1 1 1 1 0 0 0 0 -1 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 0 0 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 -1 -1 -1 -1 -2 -3 0 0 0 0 0 0 -2 -1 -1 0 -1 -2 -3 0 0 0 0 0 0 0 2 2 3 2 0 -2 0 0 0 0 0 0 -1 0 0 1 1 -1 -2 -3 0 0 0 -1 -2 -2 0 1 3 2 -1 -3 -4 0 0 0 -2 -2 0 1 3 3 3 1 -1 -3 0 0 0 -1 -1 0 0 3 6 6 2 -1 -3 -4 0 0 -2 -2 -1 1 5 10 9 4 -1 -4 -5 0 0 -2 -1 0 1 4 6 7 4 0 -3 -4 0 -1 -1 -1 0 1 7 17 19 9 1 -2 -4 0 -2 -2 -2 0 4 13 27 28 14 2 -2 -5 0 -2 -2 -1 0 3 8 17 18 9 2 -2 -4 0 -1 -1 -1 0 2 11 31 40 23 6 -1 -3 -4 -2 -2 -2 0 6 24 51 59 31 8 -1 -4 -5 -2 -2 -1 0 4 14 30 35 18 5 -1 -3 -4 -1 -1 -1 0 3 15 43 61 39 13 1 -3 -4 -2 -2 -1 1 9 32 73 89 53 16 1 -4 -6 -2 -2 -1 1 5 19 42 51 31 9 0 -3 -5 -1 -1 -1 0 4 16 48 69 49 17 1 -3 -4 -1 -2 -1 2 10 33 80100 66 21 1 -4 -6 -2 -1 -1 1 6 19 47 58 39 12 0 -3 -5 -1 -1 -1 0 4 14 37 52 39 13 0 -3 -3 -1 -2 -1 2 9 28 61 76 53 17 0 -4 -5 -1 -1 -1 1 5 17 37 46 32 10 -1 -3 -3 -1 -1 -1 0 2 9 20 26 19 5 -1 -2 -2 -1 -1 -1 0 5 17 34 40 27 7 -2 -4 -4 -1 -1 -1 0 3 11 22 25 17 4 -2 -3 -3 -1 -1 -1 0 1 3 7 9 5 1 -1 -2 0 -1 -1 -1 0 1 6 12 14 7 1 -2 -4 0 -1 -1 -1 0 1 4 9 9 5 0 -2 -3 0 0 -1 -1 0 0 1 2 2 1 0 -1 -2 0 0 -1 -1 0 0 1 3 3 1 -1 -2 -3 0 0 -1 -1 -1 0 1 2 2 1 -1 -2 -2 0 0 -1 -1 -1 0 0 0 0 0 -1 -1 0 0 0 -2 -1 -1 -1 0 0 0 -1 -2 -3 0 0 0 -1 -1 -1 0 0 1 0 0 -1 -2 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 0 0 0 0 -1 -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 2 3 3 4 3 0 -1 0 0 0 0 0 0 2 1 1 1 1 0 -1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 1 2 3 3 3 4 3 1 -1 -1 0 0 0 1 2 2 2 2 1 1 0 0 -1 0 0 0 0 1 1 1 0 0 0 0 0 -1 0 0 0 0 2 1 1 2 3 3 2 0 -1 -2 0 0 1 2 2 1 1 1 1 1 0 0 -1 0 0 0 1 1 1 0 0 0 0 0 0 -1 0 -1 0 1 1 1 2 5 6 3 1 -1 -2 0 0 1 2 1 1 1 1 2 1 0 -1 -1 0 0 0 0 0 0 0 0 1 0 0 0 0 0 -1 -1 0 0 1 4 9 11 6 2 0 -2 -3 0 0 1 1 1 1 2 2 1 0 0 0 -1 0 0 0 0 0 0 0 1 0 0 0 0 -1 -1 -1 0 0 2 5 12 16 10 3 -1 -2 -2 0 0 0 0 1 1 2 3 2 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 -1 0 1 5 14 18 13 4 0 -2 -3 0 0 0 0 0 1 2 3 2 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 -1 -1 0 0 1 4 11 15 11 3 -1 -2 -2 0 0 0 0 0 1 2 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 1 3 7 8 6 1 -1 -1 -2 -1 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 -1 -1 0 0 0 2 3 3 2 0 -1 -1 0 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 -1 0 0 0 1 1 1 1 0 -1 -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 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 41870 REFLECTION INTENSITIES INTEGRATED ****************************************************************************** PROCESSING OF IMAGES 11 ... 15 ****************************************************************************** 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 11 0 0.970 5327834 0 20133 2035 15 0.06935 0.33487 12 0 0.967 5329174 1 20159 2036 11 0.07037 0.33998 13 0 0.963 5333264 0 20073 2054 15 0.06929 0.32206 14 0 0.959 5333435 0 20026 2093 12 0.06814 0.33678 15 0 0.957 5330768 0 20045 2111 19 0.06970 0.32724 3808 OUT OF 4031 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 1.57 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.26 SPACE GROUP NUMBER 75 UNIT CELL PARAMETERS 74.269 74.269 110.705 90.000 90.000 90.000 REC. CELL PARAMETERS 0.013465 0.013465 0.009033 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS 58.003 -46.262 -3.379 COORDINATES OF UNIT CELL B-AXIS 29.644 41.132 -54.270 COORDINATES OF UNIT CELL C-AXIS 53.179 61.167 75.407 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION -0.065 -0.052 -0.007 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.256 LAB COORDINATES OF ROTATION AXIS 0.999988 -0.003747 0.003189 DIRECT BEAM COORDINATES (REC. ANGSTROEM) -0.002295 -0.000688 0.896191 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1229.74 1252.27 DETECTOR ORIGIN (PIXELS) AT 1232.71 1253.17 CRYSTAL TO DETECTOR DISTANCE (mm) 199.97 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 3807 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 291 423 495 381 227 230 306 324 SIGMAB (degree) 0.079 0.085 0.073 0.078 0.085 0.089 0.081 0.082 0.088 SIGMAR (degree) 0.209 0.200 0.202 0.210 0.207 0.194 0.198 0.212 0.213 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 3807 STRONG REFLECTIONS ***** 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 1 1 0 0 0 -1 -2 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 1 1 1 1 0 1 1 0 -1 -2 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 3 3 1 0 -2 -2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 -1 0 0 0 0 0 0 2 6 8 4 0 -1 -2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 1 0 0 0 0 0 0 0 0 0 3 9 13 7 2 -1 -2 -2 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 2 3 2 1 0 0 -1 0 0 0 0 1 4 12 19 12 4 0 -1 -2 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 1 2 4 3 1 0 0 1 0 0 0 0 1 4 14 22 16 5 1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 2 1 0 1 1 0 0 0 0 1 4 11 16 12 4 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 1 1 0 1 1 1 -1 0 0 0 1 2 5 7 5 2 0 1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 1 0 1 1 2 0 0 0 1 1 1 1 2 3 2 1 1 1 0 0 0 0 0 0 0 0 0 1 0 0 1 0 0 0 0 0 0 1 1 1 1 1 1 1 0 0 0 0 1 1 1 2 1 2 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 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 1 1 1 0 0 0 0 0 0 0 0 0 1 1 1 1 0 0 0 0 0 0 1 0 -1 -1 -1 -2 -2 0 0 0 0 0 0 -1 -2 -1 0 -1 -1 -3 0 0 0 0 0 0 -1 0 2 3 1 0 -1 0 0 0 0 0 1 0 0 0 2 1 0 -2 -3 0 0 0 -1 -1 -1 -1 0 2 2 0 -2 -3 0 0 0 -2 -2 -1 0 2 3 3 2 0 -2 0 0 0 0 -1 -1 0 2 7 8 3 -1 -3 -3 0 0 -2 -2 -1 1 4 10 12 5 0 -3 -4 0 0 -2 -2 -1 1 3 8 9 5 1 -2 -3 0 0 -1 -1 0 1 6 17 20 10 1 -2 -4 0 -2 -2 -1 0 3 13 28 30 15 3 -2 -5 0 -2 -2 -1 0 3 9 19 21 10 2 -2 -4 0 -1 -1 -1 0 2 11 30 39 21 6 -1 -3 -3 -2 -2 -1 0 6 24 51 58 30 8 -1 -4 -4 -2 -2 -1 0 5 16 32 36 18 5 -1 -4 -4 -1 -1 -1 0 3 15 42 58 37 11 1 -3 -4 -1 -2 -1 1 9 32 72 87 51 15 1 -4 -5 -1 -2 -1 1 6 20 43 51 30 9 0 -3 -4 -1 -1 -1 0 4 17 47 67 46 15 1 -2 -4 -2 -1 -1 2 10 34 80100 63 20 1 -4 -5 -2 -1 -1 1 7 21 49 60 38 12 0 -3 -4 -1 -1 0 0 4 14 37 50 35 11 1 -2 -3 -2 -1 -1 1 8 28 63 75 49 15 1 -3 -5 -2 -1 -1 1 5 19 41 48 31 10 0 -3 -4 -1 0 0 0 2 7 17 23 16 5 0 -2 -3 -1 -1 -1 0 3 14 31 36 23 6 -1 -3 -4 -2 -1 -1 0 2 10 22 24 15 4 -1 -3 -3 -1 0 0 0 1 3 6 8 5 1 0 -2 0 -1 -1 -1 0 1 5 10 12 7 1 -2 -4 0 -1 -1 -1 0 1 4 8 9 5 1 -1 -3 0 0 0 0 1 1 1 2 2 1 0 -1 -2 0 0 -1 -1 0 1 1 3 3 1 -1 -2 -3 0 0 -1 -1 0 0 1 2 2 1 -1 -2 -2 0 0 -1 0 0 0 1 0 0 0 -1 -2 0 0 0 -1 -1 -1 0 0 0 0 -1 -2 -2 0 0 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 0 0 0 0 0 0 -1 0 -1 -1 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 2 3 5 4 3 1 0 0 0 0 0 0 0 2 2 2 2 1 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 -1 0 2 3 4 4 4 2 0 -1 0 0 0 0 1 2 2 2 2 1 1 0 -1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 -1 0 2 2 3 4 4 3 1 -1 -2 0 0 0 2 2 2 1 1 1 1 0 -1 -1 0 0 0 1 1 1 0 0 0 0 0 0 0 0 -2 -1 0 1 2 4 7 7 4 1 -1 -2 0 -1 0 1 1 1 1 2 2 1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 -1 -1 -1 0 2 5 10 11 6 1 -1 -2 -2 -1 0 0 1 1 1 2 2 1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 -1 0 -1 -1 -1 0 2 6 13 16 10 2 -1 -2 -3 -1 0 0 0 1 1 2 2 2 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 2 6 14 18 12 4 -1 -2 -3 -1 0 0 0 1 1 2 3 2 1 0 -1 -1 0 0 0 0 0 0 0 1 1 0 0 0 0 -1 -1 0 0 2 5 12 15 11 3 -1 -2 -2 -1 -1 0 0 0 1 2 2 2 1 0 -1 -1 0 0 0 0 0 0 1 0 0 0 0 0 0 -1 -1 0 0 1 3 7 8 5 1 -1 -2 -2 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 -1 -1 0 0 0 1 3 3 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 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 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 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 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 0 0 0 0 0 0 41976 REFLECTION INTENSITIES INTEGRATED ****************************************************************************** PROCESSING OF IMAGES 16 ... 20 ****************************************************************************** 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 16 0 0.952 5326938 0 20054 2029 15 0.07058 0.34043 17 0 0.948 5328579 0 20037 2044 13 0.06981 0.33410 18 0 0.944 5324577 0 20060 2098 21 0.07006 0.31430 19 0 0.941 5326360 0 20074 2109 9 0.06998 0.34750 20 0 0.937 5321096 0 20072 2130 18 0.06954 0.32127 3868 OUT OF 4012 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 1.49 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.26 SPACE GROUP NUMBER 75 UNIT CELL PARAMETERS 74.262 74.262 110.776 90.000 90.000 90.000 REC. CELL PARAMETERS 0.013466 0.013466 0.009027 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS 57.981 -46.277 -3.388 COORDINATES OF UNIT CELL B-AXIS 29.652 41.124 -54.263 COORDINATES OF UNIT CELL C-AXIS 53.239 61.180 75.459 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION -0.061 -0.071 -0.000 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.256 LAB COORDINATES OF ROTATION AXIS 0.999988 -0.003747 0.003189 DIRECT BEAM COORDINATES (REC. ANGSTROEM) -0.002295 -0.000688 0.896191 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1229.74 1252.27 DETECTOR ORIGIN (PIXELS) AT 1232.71 1253.17 CRYSTAL TO DETECTOR DISTANCE (mm) 199.97 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 3868 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 1094 301 431 506 383 223 229 329 343 SIGMAB (degree) 0.079 0.084 0.073 0.077 0.084 0.088 0.082 0.084 0.089 SIGMAR (degree) 0.211 0.204 0.208 0.215 0.209 0.195 0.200 0.210 0.213 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 3868 STRONG REFLECTIONS ***** 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 1 1 1 0 0 -1 0 0 0 0 0 0 0 2 1 1 1 0 -1 -1 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 0 0 0 1 2 1 1 1 1 1 0 -1 -2 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 1 0 0 0 1 1 1 1 0 -1 -1 0 0 1 1 1 1 1 3 4 2 0 -2 -2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 1 2 2 1 0 -1 -1 0 0 0 0 0 0 2 7 8 4 0 -1 -2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 2 0 0 -1 -1 0 0 0 0 1 3 10 12 6 2 0 -2 -2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 2 1 0 0 0 0 0 0 0 1 4 12 18 11 4 0 -1 -2 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 1 2 4 2 1 1 1 0 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42 55 30 9 0 -2 -3 -1 -2 -1 1 10 33 73 82 42 13 0 -4 -5 -1 -2 -1 1 8 22 44 48 25 8 -1 -3 -4 -1 0 0 0 5 19 49 68 40 13 1 -2 -3 -1 -1 -1 2 12 37 83100 55 17 1 -4 -4 -2 -1 -1 1 8 24 52 60 33 10 0 -3 -4 0 0 0 0 4 16 39 50 31 10 1 -2 -3 -1 -1 -1 1 8 30 67 76 44 14 0 -3 -5 -2 -1 -1 1 6 21 45 49 28 8 -1 -3 -4 0 0 0 0 2 7 17 22 15 5 0 -2 -3 -1 -1 -1 0 3 14 31 36 22 6 -1 -4 -4 -1 -1 -1 0 2 10 23 25 15 4 -2 -3 -3 0 0 0 0 1 3 6 8 5 2 -1 -2 0 -1 -1 -1 0 1 5 11 12 6 1 -2 -4 0 -1 -1 -1 0 1 3 8 9 4 0 -2 -3 0 0 0 0 0 0 1 2 2 2 0 -1 -2 0 0 -1 -1 -1 0 1 3 2 1 -1 -3 -3 0 -1 -1 -1 0 0 1 2 2 1 0 -1 -2 0 0 0 0 0 0 0 1 1 1 0 -1 0 0 0 -1 -1 -1 -1 0 0 0 -1 -1 -2 0 0 0 -1 -1 -1 0 0 0 0 0 0 -1 0 0 0 0 0 -1 0 0 0 0 0 -1 0 0 0 0 0 0 -1 0 0 0 -1 -1 -2 0 0 0 0 0 0 -1 0 0 0 0 0 -1 0 0 0 0 0 0 1 2 3 3 2 1 0 0 0 0 0 0 0 2 2 2 1 1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 1 3 3 4 4 3 1 -1 0 0 0 0 1 2 3 2 2 2 1 0 -1 0 0 0 0 0 1 1 1 0 0 0 0 -1 0 0 0 -2 -1 1 2 3 4 5 3 1 -1 -2 0 0 -1 1 2 2 1 1 1 1 0 -1 -1 0 0 0 0 1 1 1 0 0 0 0 0 0 0 -1 -1 -1 1 2 4 8 8 4 1 -1 -2 0 -1 -1 0 1 1 1 2 2 1 0 0 -1 0 0 0 0 1 0 1 1 0 0 0 0 0 0 -1 -1 -1 0 2 6 11 11 5 1 -1 -2 -2 -1 -1 0 1 1 2 2 2 1 0 0 -1 -1 0 0 0 0 1 1 1 0 0 0 0 0 0 -1 -1 -1 0 3 7 14 15 8 2 -1 -2 -3 -1 -1 0 1 1 2 3 2 1 0 0 -1 -1 0 0 0 0 0 1 1 0 0 0 0 0 0 -1 -1 -1 0 2 7 15 19 10 3 -1 -2 -2 -1 0 0 0 1 2 3 3 2 0 0 -1 -1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 -1 -1 0 2 6 14 16 9 2 -1 -2 -2 -1 0 0 0 1 1 2 3 2 0 0 -1 -1 0 0 0 0 0 0 1 0 0 0 0 0 0 -1 -1 0 0 1 3 8 9 5 1 -1 -1 -1 -1 -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 -1 -1 0 0 0 1 3 3 2 0 -1 -1 0 -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 0 0 0 1 1 1 0 0 -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 -1 0 0 0 1 1 1 1 1 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 1 1 1 1 0 0 0 0 0 0 0 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 41916 REFLECTION INTENSITIES INTEGRATED ****************************************************************************** PROCESSING OF IMAGES 21 ... 25 ****************************************************************************** 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 21 0 0.933 5318740 1 20038 2149 7 0.06940 0.34023 22 0 0.930 5317242 0 20093 2192 4 0.07110 0.36631 23 0 0.926 5310998 0 20000 2200 11 0.07060 0.34231 24 0 0.922 5321500 0 20117 2182 174 0.07016 0.25957 25 0 0.918 5324635 2 20089 2175 7 0.06923 0.33894 4035 OUT OF 4109 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 1.41 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.25 SPACE GROUP NUMBER 75 UNIT CELL PARAMETERS 74.260 74.260 110.775 90.000 90.000 90.000 REC. CELL PARAMETERS 0.013466 0.013466 0.009027 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS 57.963 -46.296 -3.397 COORDINATES OF UNIT CELL B-AXIS 29.656 41.111 -54.267 COORDINATES OF UNIT CELL C-AXIS 53.273 61.161 75.448 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION -0.055 -0.091 0.007 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.256 LAB COORDINATES OF ROTATION AXIS 0.999988 -0.003747 0.003189 DIRECT BEAM COORDINATES (REC. ANGSTROEM) -0.002295 -0.000688 0.896191 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1229.74 1252.27 DETECTOR ORIGIN (PIXELS) AT 1232.71 1253.17 CRYSTAL TO DETECTOR DISTANCE (mm) 199.97 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 4035 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 1110 317 458 516 383 230 256 365 366 SIGMAB (degree) 0.079 0.083 0.073 0.077 0.082 0.088 0.082 0.086 0.089 SIGMAR (degree) 0.215 0.209 0.213 0.221 0.212 0.196 0.203 0.212 0.216 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 4035 STRONG REFLECTIONS ***** 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 0 0 0 0 0 0 0 0 1 2 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 1 1 1 0 0 0 -1 0 0 0 1 1 1 1 2 2 2 1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 1 1 1 0 -1 -1 0 0 1 1 0 1 2 4 5 2 0 -2 -2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 1 2 2 1 1 0 -1 0 0 1 0 0 1 3 8 8 4 1 -1 -2 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 1 2 3 1 1 0 -1 -1 0 0 0 0 0 4 11 12 6 2 -1 -2 -2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 1 0 0 -1 0 0 0 0 1 5 14 17 9 3 0 -2 -2 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 3 4 2 1 1 0 -1 0 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-1 0 4 17 46 52 26 8 0 -3 -4 -2 -2 -1 1 10 34 76 77 37 11 0 -4 -5 -2 -2 -1 1 9 24 46 45 23 7 -1 -4 -4 -1 -1 -1 0 5 20 54 67 34 11 0 -3 -4 -2 -2 -1 2 12 40 91100 49 15 0 -4 -5 -2 -2 -1 1 9 28 57 60 30 9 -1 -3 -4 0 -1 0 1 4 16 40 48 27 9 0 -2 -4 -1 -2 -1 1 8 30 68 75 40 11 0 -4 -4 -1 -1 -1 1 6 22 48 50 26 7 -1 -3 -4 -1 -1 0 1 2 7 17 21 14 4 -1 -3 -4 -1 -1 -1 0 3 13 31 35 19 5 -1 -4 -4 -1 -1 -1 0 2 10 23 25 13 3 -2 -3 -3 -1 -1 0 1 1 3 7 8 4 1 -1 -3 0 -1 -1 -1 0 1 5 11 11 5 1 -2 -3 0 -1 -1 -1 0 1 4 8 8 4 0 -1 -2 0 -1 0 0 0 1 2 2 2 1 0 -2 -2 0 -2 -1 -1 -1 0 1 3 2 1 -1 -2 -3 0 -2 -1 -1 -1 0 1 2 2 1 0 -1 -2 0 0 0 0 0 0 1 1 0 0 -1 -2 0 0 0 -1 -1 -1 0 0 0 0 -1 -2 -2 0 0 0 -1 -1 -1 0 0 1 1 1 0 -1 0 0 0 0 0 0 0 0 0 0 -1 -1 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 1 3 3 4 4 2 0 0 0 0 0 0 0 2 2 1 1 1 0 -1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 -1 -1 0 2 3 4 5 3 1 -1 0 0 0 0 0 1 2 2 2 2 1 0 -1 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 -1 -1 -1 0 2 3 6 7 4 1 -1 -2 0 0 0 0 1 2 2 2 2 1 0 -1 -1 0 0 0 0 0 1 1 0 0 0 0 0 0 0 -2 -1 -1 0 2 5 10 10 5 1 -1 -2 0 0 -1 0 1 2 2 3 2 1 0 0 -1 0 0 0 0 0 0 1 1 0 0 0 0 0 0 -1 -1 -1 0 3 7 13 11 5 1 -1 -2 -3 -1 0 0 1 1 2 3 2 1 0 0 -1 -1 0 0 0 0 1 1 1 0 0 0 0 0 0 -1 -1 -1 0 3 8 14 14 7 2 -1 -2 -2 -1 -1 0 0 1 2 3 3 1 0 0 -1 -1 0 0 0 0 1 1 1 0 0 0 0 0 0 -1 -1 -1 0 3 8 17 19 10 2 -1 -2 -2 -1 0 0 0 1 2 3 3 2 0 0 -1 -1 0 0 0 0 1 1 1 0 0 0 0 0 0 -1 -1 -1 0 2 7 15 16 8 2 -1 -2 -2 -1 0 0 0 1 2 3 3 1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 1 4 8 8 4 1 -1 -1 -1 -1 0 0 0 0 1 2 2 1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 2 3 3 2 0 0 -1 0 -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 -1 -1 0 0 0 1 2 2 2 1 0 0 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 0 0 1 2 2 2 1 0 0 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 0 0 1 1 1 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 0 0 0 0 0 41952 REFLECTION INTENSITIES INTEGRATED ****************************************************************************** PROCESSING OF IMAGES 26 ... 30 ****************************************************************************** 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 26 0 0.915 5326062 1 20073 2187 6 0.06950 0.36445 27 0 0.912 5318475 0 20072 2266 8 0.06922 0.34874 28 0 0.908 5320918 0 20057 2268 10 0.06937 0.34907 29 0 0.900 5319690 0 20081 2255 8 0.06956 0.36955 30 0 0.896 5312310 0 20070 2361 8 0.06997 0.37671 4199 OUT OF 4256 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 1.34 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.24 SPACE GROUP NUMBER 75 UNIT CELL PARAMETERS 74.258 74.258 110.733 90.000 90.000 90.000 REC. CELL PARAMETERS 0.013467 0.013467 0.009031 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS 57.952 -46.306 -3.397 COORDINATES OF UNIT CELL B-AXIS 29.654 41.094 -54.279 COORDINATES OF UNIT CELL C-AXIS 53.276 61.144 75.398 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION -0.046 -0.099 0.014 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.256 LAB COORDINATES OF ROTATION AXIS 0.999988 -0.003747 0.003189 DIRECT BEAM COORDINATES (REC. ANGSTROEM) -0.002295 -0.000688 0.896191 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1229.74 1252.27 DETECTOR ORIGIN (PIXELS) AT 1232.71 1253.17 CRYSTAL TO DETECTOR DISTANCE (mm) 199.97 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 4199 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 1140 325 470 523 384 242 287 396 378 SIGMAB (degree) 0.079 0.082 0.074 0.078 0.082 0.087 0.082 0.086 0.088 SIGMAR (degree) 0.218 0.211 0.218 0.226 0.217 0.201 0.203 0.213 0.217 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 4199 STRONG REFLECTIONS ***** 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 0 -1 0 0 0 0 0 0 1 2 3 2 1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0 0 0 0 0 0 1 1 1 2 3 3 2 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 2 1 0 -1 -1 0 0 0 1 1 1 3 5 6 3 0 -2 -2 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 2 3 1 1 -1 -1 0 0 0 0 0 0 4 9 9 4 1 -1 -2 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 2 3 2 1 0 -1 -1 0 0 0 0 1 5 12 11 6 2 -1 -2 -2 0 0 0 0 0 0 0 1 0 0 0 0 -1 0 0 0 0 0 1 3 3 2 1 0 -1 -1 0 0 -1 0 1 5 15 16 8 2 0 -2 -3 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 1 3 4 3 1 1 -1 -2 0 0 0 0 2 6 19 21 11 4 0 -2 -3 0 0 0 0 0 0 0 1 1 1 1 0 0 0 0 0 0 0 1 2 3 3 2 1 0 -1 0 0 0 0 1 5 13 16 9 4 0 -2 -3 0 0 0 0 0 0 0 1 1 1 1 0 0 0 0 0 1 1 1 2 3 3 2 1 0 -1 0 0 1 1 1 3 6 8 6 3 0 -2 -2 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 1 1 1 2 2 2 2 0 -1 0 0 0 0 1 2 2 3 4 3 2 -1 -2 0 0 0 0 0 0 1 1 1 1 1 0 0 0 0 0 0 0 1 1 1 2 2 1 0 0 0 0 0 0 0 1 2 2 2 3 1 -1 -2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 2 1 0 0 0 0 0 0 0 1 1 1 2 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 2 1 0 0 0 0 0 0 0 1 1 1 2 3 2 0 0 0 0 0 0 0 1 2 1 0 -1 -2 0 0 0 0 0 0 -2 -1 0 0 0 -1 -3 0 0 0 0 0 0 -2 -1 0 2 3 2 -1 0 0 0 0 0 0 1 1 2 4 3 1 -2 -3 0 0 0 -2 -2 -1 -1 1 3 4 2 -2 -3 0 0 0 -2 -2 -2 -1 1 3 6 4 1 -1 0 0 0 0 0 0 1 5 10 11 4 -1 -3 -3 0 0 -2 -2 -1 0 5 12 14 6 0 -3 -4 0 0 -2 -2 -1 0 4 10 12 7 2 -2 -2 0 -1 -1 -1 -1 1 9 21 20 9 1 -2 -4 0 -2 -2 -2 -1 2 13 28 28 13 2 -3 -5 0 -2 -2 -2 -1 3 11 23 23 11 2 -2 -3 0 -1 -1 -1 0 3 15 34 30 14 4 -1 -4 -4 -2 -2 -1 0 6 26 51 44 21 5 -2 -5 -5 -2 -2 -1 1 7 21 37 31 15 4 -1 -4 -4 0 -1 -1 0 5 19 49 48 23 6 -1 -3 -4 -2 -2 -1 1 11 37 81 73 33 9 -1 -4 -5 -2 -1 -1 2 10 27 50 44 21 6 -1 -4 -4 0 0 0 1 6 23 61 66 31 8 0 -3 -5 -1 -1 -1 2 13 43100100 45 12 -1 -4 -6 -2 -2 -1 2 10 30 62 61 28 7 -1 -4 -5 0 0 0 1 5 18 43 47 25 7 0 -3 -4 -1 -1 -1 1 8 33 72 73 36 9 -1 -4 -5 -2 -1 -1 1 6 24 50 49 24 5 -1 -3 -4 0 0 0 1 2 8 18 21 12 3 -1 -3 -4 -1 -1 -1 0 3 14 31 33 17 3 -2 -4 -4 -2 -1 -1 0 3 11 23 24 11 2 -2 -3 -3 0 0 0 0 1 4 7 7 4 1 -2 -3 0 -1 -1 -1 0 1 6 11 10 5 0 -2 -3 0 -1 -1 -1 0 1 4 8 7 3 0 -1 -2 0 0 0 0 0 1 1 2 2 1 -1 -2 -3 0 0 -1 -1 -1 0 2 3 2 1 -1 -2 -3 0 0 -1 -1 -1 0 1 2 2 1 0 -1 -1 0 0 0 0 0 0 0 1 1 0 -1 -2 0 0 0 -1 -1 -1 0 0 0 0 -1 -2 -3 0 0 0 -1 -1 -1 0 0 1 1 0 -1 -1 0 0 0 0 0 0 0 1 0 0 0 -1 0 0 0 0 0 0 -1 -1 0 0 -1 -2 -2 0 0 0 0 0 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 1 2 3 3 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 0 -2 -1 -1 1 2 3 5 4 1 0 0 0 0 -1 0 0 2 2 1 1 1 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 -2 -1 -1 1 3 6 7 4 2 0 -1 0 0 -1 0 0 1 2 2 2 1 0 -1 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 -1 -1 -1 0 2 6 11 10 5 1 -1 -2 0 -1 -1 0 0 1 2 3 2 1 0 0 -1 0 0 0 0 0 0 1 1 0 0 0 0 0 0 -1 -1 -1 0 3 8 14 12 5 1 -1 -2 -2 -1 -1 0 0 1 2 3 3 1 0 0 -1 -1 0 0 0 0 1 1 1 0 0 0 0 0 0 -1 -1 0 1 3 9 16 14 7 2 -1 -2 -2 -1 0 0 0 1 2 3 3 1 0 0 -1 -1 0 0 0 0 1 1 1 1 0 0 0 0 0 -1 -1 0 1 3 9 19 19 9 2 -1 -2 -3 -1 0 0 0 1 2 3 3 2 0 0 -1 -1 0 0 0 0 0 1 1 1 0 0 0 0 0 -1 -1 -1 0 2 8 16 16 7 1 -1 -2 -2 -1 -1 0 0 1 2 3 3 1 0 -1 -1 -1 0 0 0 0 1 0 1 0 0 0 0 0 0 -1 -1 0 0 1 4 8 8 4 0 -1 -1 -1 -1 0 0 0 1 1 2 2 1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 -1 0 1 2 4 4 2 1 0 0 0 -1 -1 0 0 1 1 2 1 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 -1 0 0 1 2 3 3 2 1 0 0 0 0 0 0 0 1 2 2 1 1 1 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 -1 0 0 0 1 2 2 1 1 0 0 0 0 -1 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 0 0 0 1 1 1 0 0 0 0 0 0 0 1 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 41952 REFLECTION INTENSITIES INTEGRATED ****************************************************************************** PROCESSING OF IMAGES 31 ... 35 ****************************************************************************** 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 31 0 0.892 5306668 0 20009 2348 10 0.06937 0.36282 32 0 0.889 5310631 0 20058 2349 14 0.07011 0.36756 33 0 0.883 5312893 0 20041 2357 16 0.06954 0.36200 34 0 0.878 5310599 0 20106 2385 12 0.06949 0.38583 35 0 0.873 5308815 0 20077 2450 8 0.06899 0.39321 4305 OUT OF 4371 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 1.27 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.25 SPACE GROUP NUMBER 75 UNIT CELL PARAMETERS 74.252 74.252 110.655 90.000 90.000 90.000 REC. CELL PARAMETERS 0.013468 0.013468 0.009037 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS 57.943 -46.308 -3.400 COORDINATES OF UNIT CELL B-AXIS 29.644 41.078 -54.288 COORDINATES OF UNIT CELL C-AXIS 53.259 61.110 75.323 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION -0.038 -0.104 0.016 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.256 LAB COORDINATES OF ROTATION AXIS 0.999988 -0.003747 0.003189 DIRECT BEAM COORDINATES (REC. ANGSTROEM) -0.002295 -0.000688 0.896191 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1229.74 1252.27 DETECTOR ORIGIN (PIXELS) AT 1232.71 1253.17 CRYSTAL TO DETECTOR DISTANCE (mm) 199.97 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 4305 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 1161 327 455 510 376 256 329 441 404 SIGMAB (degree) 0.079 0.082 0.074 0.078 0.082 0.086 0.082 0.086 0.088 SIGMAR (degree) 0.220 0.216 0.223 0.231 0.221 0.202 0.204 0.215 0.221 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 4305 STRONG REFLECTIONS ***** 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 0 0 0 2 2 3 3 2 0 -1 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 0 0 0 0 0 0 0 2 2 3 4 3 1 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 1 1 1 2 2 1 0 -1 -1 0 0 0 0 1 1 3 6 6 3 0 -1 -2 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 2 3 2 1 0 -1 0 0 0 0 0 1 5 10 10 4 1 -1 -2 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 1 3 3 2 1 0 -1 -1 -1 0 0 0 1 6 12 11 5 1 -1 -2 -2 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 1 3 3 2 1 0 -1 -1 0 0 0 0 1 6 15 14 7 2 -1 -2 -3 0 0 0 0 0 0 1 1 1 1 0 0 0 0 0 0 0 0 1 3 4 2 1 0 -1 -1 0 0 0 0 1 7 19 19 9 2 -1 -2 -2 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 1 3 3 2 1 0 -1 -2 0 0 0 1 2 6 14 14 7 2 0 -2 -3 0 0 0 0 0 0 1 1 1 1 0 0 0 0 0 0 1 1 1 2 3 2 1 0 -1 -1 0 0 1 1 2 4 7 8 5 1 0 -2 -2 0 0 0 0 0 1 1 1 1 1 0 0 0 0 0 0 1 2 2 2 3 2 1 0 -1 0 0 0 0 1 2 3 4 4 2 1 -1 -2 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 1 1 2 2 2 2 1 0 -1 0 0 0 0 1 2 3 3 3 2 0 -1 -2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 2 1 1 0 0 0 0 0 0 0 1 2 2 2 2 1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0 0 0 0 0 0 0 1 2 2 2 2 1 0 0 0 0 0 0 0 1 1 3 2 0 -1 -2 0 0 0 0 0 0 -1 -1 0 0 0 -1 -2 0 0 0 0 0 0 -1 -1 -1 1 1 1 0 0 0 0 0 0 0 1 2 3 5 4 1 -1 -3 0 0 0 -2 -2 -1 0 1 4 4 2 -1 -3 0 0 0 -2 -2 -1 -1 1 3 4 3 1 -1 0 0 0 -1 0 0 2 6 11 11 5 0 -3 -3 0 -2 -2 -2 -1 1 5 12 13 6 0 -3 -4 0 -2 -2 -2 -1 1 4 9 11 6 1 -1 -2 0 -1 -1 -1 -1 2 11 21 19 8 1 -2 -4 0 -2 -2 -2 -1 3 13 27 26 11 2 -2 -4 0 -2 -2 -2 -1 3 10 21 21 10 2 -1 -3 0 -1 -1 -1 0 3 16 32 27 11 2 -2 -4 -4 -2 -2 -2 0 7 26 49 40 18 3 -2 -4 -4 -2 -2 -1 1 6 20 36 30 13 3 -1 -3 -3 -1 -1 -1 0 5 20 48 41 18 4 -1 -3 -5 -2 -2 -1 2 11 39 79 64 28 6 -1 -4 -5 -2 -1 -1 3 10 28 50 41 18 4 -1 -3 -4 -1 -1 -1 1 6 24 61 58 25 5 -1 -3 -4 -1 -1 -1 3 14 45100 90 37 8 -1 -4 -5 -1 -1 0 3 12 32 64 56 24 5 -1 -3 -4 0 0 0 1 5 19 43 42 20 5 -1 -3 -4 -1 -1 0 2 10 35 72 67 31 6 -2 -4 -5 -2 -1 0 2 8 26 50 46 20 4 -2 -3 -3 0 0 0 1 3 9 17 19 10 2 -1 -3 -3 -1 -1 -1 1 4 16 31 30 14 2 -2 -3 -3 -1 -1 -1 0 3 13 24 21 9 1 -1 -2 -2 -1 0 0 1 2 4 7 7 3 0 -2 -3 0 -1 -1 -1 0 2 6 10 9 4 0 -2 -3 0 -1 -1 -1 0 1 5 9 7 3 1 0 -2 0 0 0 0 1 1 2 3 2 1 -1 -2 -3 0 -1 -1 -1 0 1 2 3 2 1 -1 -2 -3 0 -2 -1 -1 -1 0 2 3 3 2 0 -1 -2 0 0 0 0 1 1 1 1 0 0 -2 -2 0 0 0 -1 -1 -1 0 0 0 0 -1 -2 -3 0 0 0 -2 -1 -1 0 0 1 1 0 -1 -1 0 0 0 0 0 1 1 1 1 0 -1 -1 0 0 0 0 0 0 0 -1 0 -1 -1 -1 -2 0 0 0 0 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 -1 0 1 2 2 2 1 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 0 -1 -1 -1 0 1 2 3 3 1 0 0 0 0 -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 0 1 2 5 5 3 1 0 -1 0 0 -1 0 0 0 1 1 1 1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -2 -1 -1 0 2 5 10 10 5 2 0 -1 0 -1 -1 0 0 1 2 3 2 1 0 0 -1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 -1 -1 -1 0 3 8 14 12 5 1 0 -2 -2 -1 0 0 0 1 2 3 3 1 0 0 -1 -1 0 0 0 0 0 0 1 0 0 0 0 0 0 -1 -1 -1 1 4 9 16 14 6 1 -1 -2 -2 -1 0 0 0 1 2 3 3 1 0 0 -1 -1 0 0 0 0 1 1 1 0 0 0 0 0 0 -1 -1 0 1 4 10 20 18 8 1 -1 -2 -2 0 -1 0 0 1 2 4 3 2 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 1 3 9 17 15 7 1 -1 -1 -2 -1 0 0 0 1 2 3 3 1 0 0 0 -1 0 0 0 0 0 1 1 0 0 0 0 0 0 -1 -1 -1 0 1 5 8 8 3 1 0 -1 -1 0 0 0 0 1 2 2 2 1 0 0 0 -1 0 0 0 0 0 1 1 1 0 0 0 0 0 0 -1 -1 0 1 3 5 4 2 1 1 0 0 0 0 0 1 2 2 2 2 1 0 0 0 0 0 0 0 0 1 1 1 1 0 0 0 0 0 0 -1 -1 0 1 2 3 3 2 1 0 0 0 0 0 0 0 1 2 2 2 1 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 -1 -1 0 0 1 1 1 1 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 -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 0 0 41903 REFLECTION INTENSITIES INTEGRATED ****************************************************************************** PROCESSING OF IMAGES 36 ... 40 ****************************************************************************** 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 36 0 0.869 5308063 2 20011 2434 7 0.06990 0.37269 37 0 0.864 5307730 1 20056 2426 14 0.06913 0.38644 38 0 0.857 5306643 1 20071 2489 16 0.06985 0.38490 39 0 0.852 5301478 0 20033 2514 15 0.07048 0.38484 40 0 0.848 5302677 0 20103 2525 6 0.06982 0.39211 4384 OUT OF 4463 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 1.15 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.25 SPACE GROUP NUMBER 75 UNIT CELL PARAMETERS 74.240 74.240 110.628 90.000 90.000 90.000 REC. CELL PARAMETERS 0.013470 0.013470 0.009039 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS 57.935 -46.298 -3.401 COORDINATES OF UNIT CELL B-AXIS 29.625 41.061 -54.294 COORDINATES OF UNIT CELL C-AXIS 53.259 61.116 75.280 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION -0.022 -0.103 0.013 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.256 LAB COORDINATES OF ROTATION AXIS 0.999988 -0.003747 0.003189 DIRECT BEAM COORDINATES (REC. ANGSTROEM) -0.002295 -0.000688 0.896191 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1229.74 1252.27 DETECTOR ORIGIN (PIXELS) AT 1232.71 1253.17 CRYSTAL TO DETECTOR DISTANCE (mm) 199.97 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 4383 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 1170 337 473 502 366 256 354 467 404 SIGMAB (degree) 0.078 0.081 0.074 0.078 0.082 0.084 0.082 0.087 0.089 SIGMAR (degree) 0.223 0.217 0.222 0.233 0.223 0.207 0.206 0.216 0.223 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 4383 STRONG REFLECTIONS ***** 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 2 3 1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 2 1 1 0 0 0 0 0 0 0 1 2 3 4 3 1 0 -1 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 1 2 2 2 2 0 0 -1 0 0 -1 0 1 2 4 7 6 3 0 -1 -2 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 2 3 3 2 1 0 -1 0 -1 -1 0 1 1 6 11 9 4 1 -1 -2 0 0 0 0 0 0 0 1 1 1 0 0 0 0 -1 0 0 0 0 1 3 3 2 1 0 -1 -1 -1 -1 0 0 1 7 13 11 4 1 -1 -2 -2 0 0 0 0 0 0 1 1 1 0 0 0 -1 -1 0 0 0 0 1 3 3 2 1 0 -1 -1 -1 0 0 0 2 7 15 12 5 1 -1 -2 -2 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 1 4 3 2 1 0 -1 -1 0 0 0 0 2 8 19 16 6 1 -1 -2 -2 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 1 3 3 2 0 0 -1 -1 0 1 0 1 2 7 14 13 6 1 -1 -2 -2 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 1 1 1 2 2 2 1 0 -1 -1 0 0 1 1 2 4 7 7 4 1 -1 -2 -2 0 0 0 0 1 0 1 1 1 0 0 0 0 0 0 0 1 1 1 2 2 1 0 0 -1 0 0 0 1 1 2 3 4 3 2 0 -1 -2 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 1 1 1 1 2 1 0 0 0 0 0 0 1 1 2 2 2 2 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 1 0 0 0 0 0 0 1 1 1 1 2 2 1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 0 0 0 0 0 0 0 0 1 1 2 1 1 0 -1 0 0 0 0 0 0 0 1 1 1 0 -1 -2 0 0 0 0 0 0 -2 -2 -1 0 -1 -1 -2 0 0 0 0 0 0 -2 -2 -1 1 1 1 0 0 0 0 0 -1 -1 0 1 2 4 3 1 -1 -2 0 0 0 -2 -2 -1 0 1 3 3 1 -1 -2 0 0 0 -2 -2 -1 -1 0 2 3 2 1 0 0 0 -1 -1 -1 0 2 5 10 10 4 0 -2 -3 0 -2 -2 -2 -1 1 5 11 11 5 0 -3 -3 0 -2 -2 -2 -1 0 3 8 9 4 1 -1 -1 0 -2 -1 -1 0 3 11 20 17 7 1 -2 -3 0 -2 -2 -1 0 3 13 25 23 9 2 -2 -4 0 -2 -2 -1 0 2 9 20 19 9 2 -1 -2 0 -1 -1 -1 0 4 17 31 24 9 1 -2 -3 -3 -2 -2 -1 0 7 26 45 36 14 2 -2 -4 -5 -2 -2 -1 0 6 20 35 29 12 2 -1 -3 -3 -1 -1 -1 0 6 24 47 35 13 2 -1 -3 -4 -2 -2 -1 2 12 41 74 54 20 4 -2 -4 -4 -2 -1 -1 2 11 31 50 38 15 3 -1 -3 -3 -1 -1 0 1 7 27 62 49 18 3 -1 -3 -4 -2 -1 -1 3 15 49100 77 28 5 -1 -4 -4 -1 -1 0 3 13 35 64 50 19 3 -1 -3 -3 0 0 0 1 6 21 43 38 17 3 -1 -3 -4 -1 -1 0 3 12 37 71 60 25 4 -2 -3 -4 -1 -1 0 2 9 28 49 41 17 2 -1 -2 -3 0 0 0 1 3 9 18 17 8 1 -1 -3 -3 -1 -1 0 1 5 17 29 26 12 2 -2 -3 -3 -1 -1 0 1 4 13 22 19 8 1 -1 -2 -3 0 0 1 1 2 4 7 6 3 0 -2 -3 0 -1 -1 0 1 2 7 10 8 3 0 -2 -3 0 -1 -1 0 0 2 5 8 6 3 1 -1 -2 0 0 0 0 1 1 2 2 2 0 -1 -2 -3 0 0 -1 -1 0 1 2 2 2 0 -1 -3 -3 0 0 -1 -1 0 1 2 3 2 1 0 -1 -2 0 0 1 0 0 1 1 0 0 -1 -2 -2 0 0 0 -1 -1 0 0 0 0 -1 -1 -2 -3 0 0 0 -1 -1 -1 0 0 0 0 -1 -1 -2 0 0 0 0 0 1 1 1 0 0 -1 -2 0 0 0 0 0 0 0 0 -1 -1 -1 -2 -2 0 0 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 0 0 -1 -1 0 1 1 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 0 0 0 0 0 0 -1 -1 -1 0 0 1 2 2 1 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 -1 -1 0 0 1 3 4 3 1 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 0 0 -1 -1 0 0 1 5 9 9 5 2 0 -1 0 0 0 0 0 0 1 2 2 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 3 9 15 13 6 1 0 -1 -1 -1 0 0 0 1 2 3 3 1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 1 4 11 17 13 6 1 -1 -2 -2 -1 0 0 0 1 2 3 3 1 0 0 -1 -1 0 0 0 0 0 1 1 1 0 0 0 0 0 -1 -1 0 1 4 11 20 16 6 1 -1 -1 -1 0 0 0 0 1 2 3 3 1 0 0 0 -1 0 0 0 0 0 0 1 0 0 0 0 0 0 -1 -1 0 1 3 9 16 13 5 1 -1 -1 -1 -1 0 0 0 1 2 3 3 1 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 -1 -1 0 1 2 5 8 7 3 1 0 -1 -2 -1 -1 0 1 2 2 2 2 1 0 0 0 -1 0 0 0 0 1 1 1 1 0 0 0 0 0 -1 -1 0 1 2 4 5 4 3 2 0 -1 0 0 -1 0 1 2 3 2 2 1 1 0 0 0 0 0 0 0 1 1 1 1 1 0 0 0 0 0 -1 0 0 1 2 3 3 2 1 0 -1 0 0 0 0 1 1 2 2 2 1 1 0 -1 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 -1 -1 0 0 1 1 1 1 0 -1 0 0 0 -1 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 -1 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 0 0 0 0 0 0 0 41886 REFLECTION INTENSITIES INTEGRATED ****************************************************************************** PROCESSING OF IMAGES 41 ... 45 ****************************************************************************** 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 41 0 0.842 5301231 0 20021 2521 13 0.06957 0.38181 42 0 0.835 5301723 1 20074 2529 9 0.07024 0.39538 43 0 0.829 5299666 0 20056 2545 13 0.06906 0.37786 44 0 0.825 5298822 1 20018 2555 13 0.06905 0.39181 45 0 0.819 5308301 0 20078 2538 12 0.06939 0.39872 4420 OUT OF 4514 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 74.231 74.231 110.556 90.000 90.000 90.000 REC. CELL PARAMETERS 0.013471 0.013471 0.009045 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS 57.956 -46.260 -3.370 COORDINATES OF UNIT CELL B-AXIS 29.603 41.044 -54.308 COORDINATES OF UNIT CELL C-AXIS 53.180 61.147 75.202 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION -0.007 -0.063 0.011 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.256 LAB COORDINATES OF ROTATION AXIS 0.999988 -0.003747 0.003189 DIRECT BEAM COORDINATES (REC. ANGSTROEM) -0.002295 -0.000688 0.896191 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1229.74 1252.27 DETECTOR ORIGIN (PIXELS) AT 1232.71 1253.17 CRYSTAL TO DETECTOR DISTANCE (mm) 199.97 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 4418 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 1178 319 465 488 360 268 389 490 401 SIGMAB (degree) 0.078 0.082 0.074 0.079 0.081 0.083 0.083 0.089 0.092 SIGMAR (degree) 0.226 0.223 0.218 0.232 0.227 0.211 0.209 0.222 0.230 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 4418 STRONG REFLECTIONS ***** 0 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 0 0 0 1 2 2 2 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 1 1 2 2 2 0 0 0 0 0 -1 -1 1 2 3 3 3 2 0 -1 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 -1 0 0 1 2 2 3 2 1 0 0 0 0 -1 0 1 2 4 6 6 4 1 -1 -1 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 1 1 3 3 2 1 0 0 0 -1 -1 0 1 2 6 11 9 4 1 -1 -1 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 1 2 3 3 2 1 0 -1 -1 -1 -1 0 0 2 9 16 12 5 1 -1 -2 -2 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 2 3 3 1 0 0 -1 -1 -1 -1 0 0 2 9 17 12 4 1 -1 -2 -3 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 2 4 3 1 0 0 -1 -1 -1 0 0 0 3 10 20 15 5 1 -1 -2 -3 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 2 3 3 1 0 0 -1 -1 0 0 0 1 3 9 16 13 5 1 -1 -2 -2 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 1 2 2 1 0 0 -1 -1 0 0 1 1 2 4 7 7 4 0 -1 -2 -2 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 1 1 2 2 1 1 0 -1 -1 0 0 0 1 1 2 3 4 3 2 0 -1 -2 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 1 1 2 2 1 1 0 0 -1 0 0 0 1 2 2 3 3 2 1 0 -1 -2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0 0 0 0 0 0 1 1 1 2 2 2 1 0 -1 -1 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 0 0 0 0 0 1 1 1 1 0 -1 -1 0 0 0 0 0 0 0 0 1 1 0 -1 -2 0 0 0 0 0 0 -2 -1 -1 -1 -1 -1 -2 0 0 0 0 0 0 -2 -1 -1 -1 0 1 -1 0 0 0 0 -1 -1 0 1 2 3 3 1 -1 -2 0 0 0 -2 -2 -1 0 1 2 2 0 -1 -2 0 0 0 -2 -2 -1 -1 0 1 1 1 0 0 0 0 -1 -2 -1 0 2 5 10 9 4 0 -2 -2 0 -2 -3 -2 -1 1 5 10 9 4 0 -2 -2 0 -1 -2 -2 -1 0 3 7 6 3 1 -1 -1 0 -2 -2 -1 0 4 12 22 17 7 1 -2 -3 0 -2 -2 -1 0 4 14 25 22 9 1 -2 -3 0 -2 -2 -1 0 2 9 18 17 7 2 -1 -2 0 -2 -1 -1 0 6 21 35 24 8 2 -2 -3 -3 -2 -2 -1 1 8 29 48 35 12 3 -2 -4 -4 -2 -2 -1 1 6 22 37 29 11 3 -1 -3 -2 -1 -1 -1 1 7 29 49 31 10 2 -2 -3 -4 -2 -2 -1 3 14 49 77 49 15 3 -2 -4 -5 -2 -2 -1 3 12 37 55 37 12 2 -1 -3 -3 -1 -1 0 2 10 33 64 45 14 2 -1 -3 -4 -2 -2 0 5 19 56100 68 20 3 -2 -4 -5 -1 -1 0 4 15 40 67 47 14 2 -1 -3 -4 0 0 0 2 8 26 47 38 14 2 -2 -3 -3 -1 -1 0 4 14 41 72 58 21 3 -2 -4 -4 -1 -1 0 3 11 31 52 41 14 2 -1 -2 -2 0 0 0 1 4 11 18 18 8 1 -2 -3 -3 -1 -1 0 1 6 18 30 27 12 2 -2 -3 -4 -1 -1 0 1 5 16 24 20 8 1 -1 -2 -2 0 0 1 1 2 5 7 6 3 0 -2 -3 0 -1 -1 0 1 3 7 11 9 4 0 -2 -3 0 -1 -1 -1 0 3 7 9 8 3 1 -1 -2 0 0 0 1 1 2 2 2 1 0 -1 -2 -3 0 0 -1 0 0 1 2 3 2 0 -1 -3 -3 0 0 -1 -1 0 1 3 3 3 1 0 -2 -1 0 0 1 1 1 1 1 1 0 -1 -2 -2 0 0 0 -1 -1 0 0 0 0 0 -1 -2 -3 0 0 0 -1 -1 -1 0 0 1 0 0 -1 -1 0 0 0 0 0 1 1 1 -1 -1 -2 -2 0 0 0 0 0 0 -1 0 -1 -2 -2 -2 -2 0 0 0 0 0 0 -1 -1 -1 -1 -1 -1 -1 0 0 0 0 0 0 -1 -1 -1 0 1 2 0 0 0 0 0 0 0 0 0 -1 0 0 1 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 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 0 0 0 0 0 -1 -1 0 0 1 2 2 1 1 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 1 4 7 7 4 1 0 -1 0 0 0 0 0 0 1 1 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 -1 0 3 9 16 13 6 2 0 -1 -1 0 0 0 0 1 2 3 3 1 1 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 -1 -1 0 1 5 13 20 14 5 1 0 -1 -1 -1 0 0 0 1 3 4 3 1 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 -1 -1 0 1 5 13 22 16 5 1 -1 -1 -2 0 0 0 0 1 2 4 3 1 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 -1 -1 0 1 4 11 18 14 5 0 -1 -1 -1 -1 0 0 0 1 2 4 3 1 0 0 0 -1 0 0 0 0 0 0 1 0 0 0 0 0 0 -1 -1 0 1 3 6 9 8 3 1 0 0 -1 0 0 0 1 2 2 2 2 1 0 0 0 -1 0 0 0 0 1 1 1 0 0 0 0 0 0 -1 -1 0 1 3 5 5 4 3 2 0 -1 0 0 0 0 1 2 3 3 2 1 1 0 -1 0 0 0 0 0 1 1 1 1 0 0 0 0 0 0 -1 0 1 2 3 3 3 2 1 0 -1 0 0 0 0 1 2 2 2 2 1 0 0 0 0 0 0 0 0 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 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 -1 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 0 0 0 0 0 0 41912 REFLECTION INTENSITIES INTEGRATED ****************************************************************************** PROCESSING OF IMAGES 46 ... 50 ****************************************************************************** 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 46 0 0.815 5303659 1 20058 2642 11 0.06926 0.39663 47 0 0.808 5303877 0 20060 2617 15 0.06835 0.39217 48 0 0.803 5302740 2 19994 2610 22 0.06820 0.39029 49 0 0.798 5300373 0 19961 2596 20 0.06990 0.37799 50 0 0.793 5296914 1 20008 2645 19 0.06879 0.39073 4400 OUT OF 4504 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.99 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.26 SPACE GROUP NUMBER 75 UNIT CELL PARAMETERS 74.230 74.230 110.514 90.000 90.000 90.000 REC. CELL PARAMETERS 0.013472 0.013472 0.009049 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS 57.975 -46.234 -3.367 COORDINATES OF UNIT CELL B-AXIS 29.579 41.046 -54.317 COORDINATES OF UNIT CELL C-AXIS 53.141 61.162 75.157 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION 0.002 -0.043 -0.002 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.256 LAB COORDINATES OF ROTATION AXIS 0.999988 -0.003747 0.003189 DIRECT BEAM COORDINATES (REC. ANGSTROEM) -0.002295 -0.000688 0.896191 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1229.74 1252.27 DETECTOR ORIGIN (PIXELS) AT 1232.71 1253.17 CRYSTAL TO DETECTOR DISTANCE (mm) 199.97 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 4398 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 1170 327 460 466 350 271 398 498 402 SIGMAB (degree) 0.078 0.083 0.074 0.077 0.080 0.082 0.084 0.089 0.092 SIGMAR (degree) 0.230 0.224 0.219 0.230 0.228 0.215 0.213 0.224 0.233 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 4398 STRONG REFLECTIONS ***** 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 2 1 1 0 0 0 0 0 0 0 0 1 2 2 1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 1 2 2 1 1 0 0 0 0 -1 -1 0 2 3 3 3 2 0 -1 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 -1 0 0 1 1 2 3 3 1 0 0 0 0 -1 -1 1 2 3 5 5 4 1 -1 -1 0 0 0 0 0 0 0 0 1 1 1 0 0 0 -1 -1 0 0 1 1 2 3 3 2 0 0 0 -2 -1 0 1 2 5 9 8 5 2 0 -2 0 0 0 0 0 0 0 1 0 1 0 0 0 0 -1 -1 0 0 1 2 3 3 2 1 0 -1 -1 -1 -1 0 1 3 9 16 12 5 2 0 -2 -2 0 0 0 0 0 0 1 0 0 0 0 0 0 -1 0 0 0 1 2 4 3 2 1 0 -1 -1 -1 -1 0 0 3 11 19 12 5 1 -1 -2 -2 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 2 4 2 1 0 0 -1 -1 -1 0 0 1 3 12 21 14 4 1 -1 -2 -2 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 1 1 2 3 2 1 0 0 -1 -1 0 0 0 1 3 9 15 12 4 1 -1 -2 -2 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 0 0 0 1 2 4 6 6 2 0 -1 -2 -2 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 0 -1 -1 0 0 0 1 1 2 2 3 2 1 0 -1 -2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 0 0 0 0 0 1 1 1 2 2 2 1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0 0 0 0 0 0 0 1 1 1 2 2 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 1 0 0 0 0 0 0 0 0 0 0 1 1 2 1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 -1 -1 0 0 0 0 0 0 -2 -1 -1 -1 -1 -2 -2 0 0 0 0 0 0 -2 -1 -1 -1 -1 -1 -1 0 0 0 0 -1 -1 0 1 2 2 2 1 -1 -2 0 0 0 -2 -2 -1 0 0 1 1 0 -2 -2 0 0 0 -2 -2 -1 -1 0 0 0 0 -1 -1 0 0 0 -2 -1 0 2 4 7 7 3 0 -2 -2 0 -2 -2 -2 -1 1 3 7 6 3 0 -2 -2 0 -1 -2 -1 -1 0 2 4 4 2 0 -1 -1 0 -2 -2 -1 0 3 11 19 15 7 1 -1 -3 0 -3 -2 -2 0 3 11 21 18 8 1 -2 -3 0 -2 -2 -1 0 2 7 14 13 6 1 -1 -2 0 -2 -2 -1 1 6 22 37 24 9 2 -1 -3 -3 -3 -2 -1 1 8 28 46 32 12 3 -1 -3 -3 -2 -2 -1 1 6 20 35 27 11 3 -1 -2 -2 -1 -1 -1 1 9 33 52 30 10 2 -1 -3 -4 -2 -2 -1 3 15 51 78 46 14 3 -1 -4 -4 -1 -1 0 3 12 39 59 37 12 3 -1 -2 -3 -1 -1 0 3 11 37 65 41 11 2 -1 -3 -3 -2 -2 0 5 20 60100 62 17 3 -2 -4 -4 -1 -1 0 5 16 44 70 44 12 2 -1 -3 -3 0 -1 0 3 10 28 47 36 12 1 -1 -3 -3 -2 -1 0 4 16 43 72 55 17 2 -2 -3 -4 -1 -1 0 3 12 33 54 40 12 1 -1 -3 -3 0 0 0 1 4 11 18 18 8 1 -2 -3 -3 -1 -1 0 2 7 18 30 28 12 1 -2 -3 -4 -1 -1 0 1 6 17 25 21 8 1 -1 -2 -3 0 0 0 1 2 4 6 6 3 0 -2 -3 0 -1 -1 0 1 3 7 11 10 4 0 -2 -4 0 -1 -1 -1 0 3 8 10 8 4 1 -1 -2 0 0 1 1 1 1 2 2 1 0 -1 -2 -3 0 -1 -1 0 0 1 2 3 2 1 -1 -3 -3 0 0 -1 -1 0 2 3 4 3 1 0 -2 -2 0 0 1 1 1 1 1 0 0 -1 -2 -3 0 0 0 -1 -1 -1 0 0 0 0 -1 -2 -3 0 0 0 -2 -1 -1 0 1 1 0 -1 -1 -2 0 0 0 0 0 1 0 0 0 -1 -2 -2 0 0 0 0 0 0 -1 -1 -1 -1 -2 -2 -2 0 0 0 0 0 0 -1 -1 -1 0 -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 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 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 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 1 3 5 5 3 1 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 0 0 -1 -1 0 0 2 8 14 11 5 2 0 -1 -1 0 0 0 0 0 1 3 2 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 1 5 15 22 15 5 1 0 -1 -2 0 0 0 0 1 3 4 3 1 1 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 -1 -1 0 2 6 15 23 15 4 1 0 -1 -2 0 0 0 0 1 3 4 3 1 0 0 0 -1 0 0 0 0 0 0 1 1 0 0 0 0 0 -1 -1 0 1 5 12 19 14 4 1 0 -1 -1 0 0 1 1 1 2 4 3 1 0 0 0 -1 0 0 0 0 0 0 1 0 0 0 0 0 0 -1 -1 0 1 3 7 10 8 3 1 0 -1 -1 0 0 1 2 2 2 3 2 1 1 0 0 -1 0 0 0 1 1 1 1 1 0 0 0 0 0 -1 -1 0 1 3 5 5 4 3 2 0 -1 0 0 0 1 2 3 2 2 2 1 1 0 0 0 0 0 0 1 1 1 1 1 0 0 0 0 0 0 -1 0 1 2 3 4 3 2 1 -1 -1 0 0 0 0 1 2 2 2 2 1 0 0 -1 0 0 0 0 0 1 1 1 1 0 0 0 0 0 0 -1 -1 0 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 0 0 0 0 0 0 0 0 0 -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 41852 REFLECTION INTENSITIES INTEGRATED ****************************************************************************** PROCESSING OF IMAGES 51 ... 55 ****************************************************************************** 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 51 0 0.788 5298666 2 20076 2662 13 0.06911 0.41183 52 0 0.787 5301013 2 20047 2657 16 0.06744 0.38507 53 0 0.781 5302347 0 20047 2623 7 0.06727 0.39133 54 0 0.776 5297952 1 20013 2608 16 0.06865 0.38816 55 0 0.773 5295087 2 20031 2667 30 0.06807 0.38764 4372 OUT OF 4473 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.90 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.26 SPACE GROUP NUMBER 75 UNIT CELL PARAMETERS 74.224 74.224 110.510 90.000 90.000 90.000 REC. CELL PARAMETERS 0.013473 0.013473 0.009049 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS 57.994 -46.202 -3.348 COORDINATES OF UNIT CELL B-AXIS 29.551 41.030 -54.336 COORDINATES OF UNIT CELL C-AXIS 53.113 61.226 75.119 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION 0.027 -0.012 -0.008 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.256 LAB COORDINATES OF ROTATION AXIS 0.999988 -0.003747 0.003189 DIRECT BEAM COORDINATES (REC. ANGSTROEM) -0.002295 -0.000688 0.896191 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1229.74 1252.27 DETECTOR ORIGIN (PIXELS) AT 1232.71 1253.17 CRYSTAL TO DETECTOR DISTANCE (mm) 199.97 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 4370 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 1169 314 461 467 345 273 413 491 373 SIGMAB (degree) 0.076 0.081 0.072 0.076 0.078 0.081 0.083 0.087 0.090 SIGMAR (degree) 0.230 0.225 0.217 0.227 0.227 0.213 0.216 0.228 0.237 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 4370 STRONG REFLECTIONS ***** 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 2 1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 0 0 0 0 -1 -1 0 1 2 3 2 1 0 -1 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 1 1 2 2 2 1 0 0 0 0 -1 -1 0 2 2 3 4 3 1 -1 -1 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 -1 0 0 0 1 2 2 2 2 1 0 0 -1 -1 -1 0 1 3 5 6 4 2 0 -1 0 0 0 0 0 0 0 1 1 1 0 0 0 0 -1 -1 0 0 1 2 3 2 2 2 1 0 -1 -1 -1 0 1 2 7 13 10 5 2 0 -1 -1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 2 4 3 2 1 0 0 -1 -1 -1 0 1 3 12 20 12 5 2 0 -1 -2 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 2 4 2 1 1 0 -1 -1 -1 0 0 1 4 13 21 12 4 1 -1 -2 -2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 2 3 2 1 0 0 -1 -1 -1 0 0 1 4 10 16 10 3 0 -1 -2 -2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 2 1 0 0 -1 -1 -1 0 0 1 1 2 4 6 5 2 0 -1 -2 -2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 0 0 0 -1 0 0 0 1 1 1 2 3 2 1 0 -1 -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 -1 -1 0 0 1 1 2 1 1 1 1 0 -1 -1 -2 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 2 2 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 1 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 -1 -1 0 0 0 0 0 0 -1 0 1 1 0 -1 -2 0 0 0 0 0 0 -2 -1 -1 -1 -1 -2 -2 0 0 0 0 0 0 -2 -1 -1 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 1 2 1 0 -1 -2 0 0 0 -2 -2 -1 -1 0 1 0 -1 -2 -2 0 0 0 -2 -2 -1 -1 0 0 0 -1 -1 -1 0 0 0 -2 -1 0 1 3 4 4 2 0 -2 -2 0 0 -2 -2 -1 0 2 4 4 2 -1 -2 -2 0 0 -2 -1 -1 0 1 2 2 1 0 -1 -1 0 -2 -2 -1 0 2 7 12 11 6 2 -1 -2 0 -2 -2 -2 0 2 8 15 13 6 1 -1 -3 0 -2 -2 -1 0 2 5 10 9 5 1 -1 -2 0 -2 -2 -1 1 5 20 32 23 9 2 -1 -3 -3 -2 -2 -1 1 7 26 41 29 12 3 -1 -3 -3 -2 -1 -1 0 5 18 30 23 10 3 -1 -2 -2 -1 -1 -1 1 10 36 54 30 10 2 -1 -3 -3 -2 -2 -1 2 15 53 77 44 14 3 -1 -3 -4 -2 -1 0 2 11 40 60 36 12 3 -1 -2 -3 -1 -1 0 2 12 42 66 37 10 2 -1 -3 -3 -2 -2 0 5 20 65100 55 14 3 -1 -3 -4 -1 -1 0 4 16 48 74 41 11 2 -1 -3 -3 -1 0 0 3 10 30 48 32 9 2 -1 -3 -3 -1 -1 0 5 16 44 72 48 14 2 -2 -3 -4 -1 -1 0 4 13 34 55 36 10 2 -1 -3 -3 0 0 0 2 5 11 18 17 7 1 -2 -3 -3 -1 -1 0 2 7 18 28 26 10 1 -2 -3 -4 -2 -1 0 2 6 16 25 20 7 1 -1 -2 -3 0 0 0 1 2 4 6 6 3 -1 -2 -3 0 -1 -1 0 0 3 7 10 10 4 0 -2 -4 0 -2 -1 0 1 3 7 10 8 4 0 -1 -2 0 0 1 1 1 1 2 2 1 0 -1 -3 -3 0 0 0 0 0 1 2 3 2 1 -1 -3 -3 0 0 -1 -1 0 2 3 4 3 1 0 -2 -2 0 0 1 1 1 1 1 0 0 -1 -2 -2 0 0 0 0 0 0 0 0 0 0 -1 -2 -3 0 0 0 -1 -1 -1 0 1 1 1 0 -1 -2 0 0 0 0 0 1 0 0 -1 -1 -2 -2 0 0 0 0 0 0 -1 -1 -1 -1 -2 -2 -3 0 0 0 0 0 0 -1 -1 0 -1 -1 -1 -2 0 0 0 0 0 0 -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 0 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 0 0 0 0 0 0 0 0 0 0 0 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 -1 0 0 2 3 3 2 1 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 -1 -1 0 0 2 7 11 9 5 2 0 -1 -1 0 0 0 0 0 1 2 2 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 1 4 15 22 14 5 2 0 -1 -1 0 0 0 0 1 3 4 3 1 1 0 0 -1 0 0 0 0 0 0 0 1 0 0 0 0 0 -1 -1 0 1 6 17 26 15 4 1 -1 -1 -2 0 0 0 0 1 3 4 3 1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 1 5 13 20 13 4 0 -1 -1 -2 0 0 0 1 1 2 4 2 1 0 0 0 -1 0 0 0 0 0 0 1 0 0 0 0 0 0 -1 0 0 1 3 8 11 8 3 0 -1 -1 -2 0 0 1 1 1 2 2 2 1 0 0 0 -1 0 0 0 0 0 1 1 0 0 0 0 0 0 -1 -1 0 2 3 4 5 4 2 1 0 -1 0 0 0 1 2 2 2 2 1 1 0 0 0 0 0 0 0 1 1 1 1 0 0 0 0 0 0 0 -1 0 1 2 3 3 2 2 0 -1 -1 0 0 0 0 1 1 1 1 1 1 0 0 0 0 0 0 0 0 1 1 1 1 0 0 0 0 0 0 -1 0 0 1 1 1 1 1 -1 -1 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 0 0 0 0 0 0 1 0 0 0 -1 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 0 0 0 41862 REFLECTION INTENSITIES INTEGRATED ****************************************************************************** PROCESSING OF IMAGES 56 ... 60 ****************************************************************************** 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 56 0 0.770 5295145 1 20041 2675 12 0.06860 0.39017 57 0 0.767 5297351 2 19990 2644 16 0.06834 0.39808 58 0 0.764 5290747 2 20069 2708 10 0.06839 0.39697 59 0 0.762 5293923 1 19990 2687 13 0.06801 0.39604 60 0 0.761 5297145 1 19998 2667 13 0.06753 0.40120 4393 OUT OF 4498 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.80 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.24 SPACE GROUP NUMBER 75 UNIT CELL PARAMETERS 74.232 74.232 110.463 90.000 90.000 90.000 REC. CELL PARAMETERS 0.013471 0.013471 0.009053 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS 58.022 -46.182 -3.323 COORDINATES OF UNIT CELL B-AXIS 29.533 41.016 -54.368 COORDINATES OF UNIT CELL C-AXIS 53.065 61.269 75.049 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION 0.049 0.020 -0.009 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.256 LAB COORDINATES OF ROTATION AXIS 0.999988 -0.003747 0.003189 DIRECT BEAM COORDINATES (REC. ANGSTROEM) -0.002295 -0.000688 0.896191 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1229.74 1252.27 DETECTOR ORIGIN (PIXELS) AT 1232.71 1253.17 CRYSTAL TO DETECTOR DISTANCE (mm) 199.97 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 4389 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 1177 315 446 444 344 284 436 504 388 SIGMAB (degree) 0.074 0.079 0.070 0.073 0.076 0.079 0.081 0.084 0.087 SIGMAR (degree) 0.227 0.224 0.214 0.225 0.227 0.215 0.219 0.231 0.238 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 4389 STRONG REFLECTIONS ***** 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 2 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 1 2 2 1 0 0 0 0 -1 -1 0 1 1 2 3 2 1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 1 1 2 2 1 1 0 0 0 -1 0 0 1 2 2 3 3 2 0 -1 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 1 1 2 2 2 1 0 0 -1 -1 0 0 1 2 3 4 4 2 1 -1 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 1 2 2 2 2 1 1 0 -1 -1 0 0 1 5 9 8 4 3 1 -1 -1 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 2 4 3 2 1 1 0 0 -1 -1 0 0 3 11 20 13 5 2 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 2 4 3 1 1 0 0 0 0 -1 0 1 4 14 23 14 5 1 0 -1 -2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 2 1 0 0 -1 0 0 0 0 1 3 10 15 10 3 1 -1 -2 -2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0 0 0 -1 -1 0 0 0 1 2 4 5 5 2 0 -1 -2 -2 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 0 1 1 1 2 2 1 -1 -1 -2 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 1 1 1 1 1 0 0 -1 -1 -2 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 0 1 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 0 0 0 0 0 0 0 0 0 1 0 0 0 0 -1 -1 0 0 0 0 0 0 -1 0 0 1 0 -1 -1 0 0 0 0 0 0 -2 -1 -1 -1 -1 -2 -2 0 0 0 0 0 0 -2 -1 -1 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 1 2 1 0 -1 -2 0 0 0 -2 -2 -1 -1 0 0 0 -1 -2 -2 0 0 0 -2 -2 -1 -1 0 0 0 -1 -2 -1 0 0 -2 -1 -1 0 1 2 3 3 2 0 -1 -2 0 -2 -2 -1 -1 0 2 3 3 1 -1 -2 -2 0 -2 -2 -1 -1 0 1 2 1 1 -1 -1 -1 0 -1 -1 -1 0 1 4 7 7 5 2 -1 -2 0 -2 -2 -1 0 2 5 10 9 5 1 -1 -3 0 -1 -2 -1 0 1 4 6 6 3 1 -1 -2 0 -1 -1 -1 0 4 14 25 19 9 3 0 -2 -2 -2 -2 -1 0 6 20 34 25 11 3 -1 -3 -2 -2 -2 -1 0 4 14 24 18 8 2 -1 -2 -1 -1 -1 -1 1 9 35 56 32 11 3 0 -2 -3 -2 -2 -1 2 14 52 77 44 15 4 -1 -3 -3 -2 -1 -1 2 10 39 58 35 12 3 0 -2 -3 -1 -1 0 2 12 45 68 37 11 2 -1 -2 -3 -2 -1 0 5 20 67100 53 14 3 -1 -3 -4 -2 -1 0 4 16 50 74 40 11 3 -1 -2 -3 -1 -1 0 3 10 29 46 29 9 2 -1 -3 -3 -1 -1 0 5 15 42 68 43 12 2 -1 -3 -4 -1 -1 0 4 13 33 52 33 9 2 -1 -2 -3 -1 -1 0 1 5 10 16 16 6 0 -2 -3 -3 -1 -1 0 2 7 16 26 24 9 1 -2 -3 -4 -1 -1 0 2 6 15 24 20 7 1 -1 -2 -3 0 0 0 0 1 3 5 6 3 -1 -2 -3 0 -1 -1 0 0 2 6 9 9 4 -1 -2 -4 0 -1 -1 0 1 3 6 9 8 3 0 -1 -3 0 0 0 0 0 1 1 2 1 0 -1 -3 -3 0 0 -1 -1 0 1 2 3 2 1 -2 -3 -3 0 0 -1 0 0 1 2 3 2 1 -1 -2 -2 0 0 1 1 0 0 0 0 0 -1 -2 -2 0 0 0 -1 -1 -1 0 0 0 0 -1 -2 -3 0 0 0 -1 -1 -1 0 1 1 0 0 -1 -1 0 0 0 0 0 0 0 0 -1 -1 -2 -2 0 0 0 0 0 0 -1 -1 -1 -1 -1 -2 -3 0 0 0 0 0 0 -1 0 0 0 0 -1 -1 0 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 0 0 0 0 0 0 0 0 0 0 0 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 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 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 0 1 2 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 -1 -1 0 0 1 5 8 6 3 1 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 0 0 0 -1 -1 0 1 4 14 20 12 5 1 0 -1 -1 0 0 0 0 1 2 3 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 1 6 18 26 14 4 1 0 -1 -2 0 0 0 0 1 3 4 3 1 0 0 0 -1 0 0 0 0 0 0 1 1 0 0 0 0 0 -1 0 0 2 6 14 21 12 4 1 0 -1 -2 0 0 0 1 1 3 4 2 1 0 0 0 -1 0 0 0 0 0 0 1 0 0 0 0 0 0 -1 0 1 1 4 8 11 8 3 0 0 -1 -1 0 0 1 1 1 2 2 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 1 2 2 4 5 4 2 0 0 -1 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 1 1 2 2 2 2 1 0 -1 -1 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 0 0 -1 0 0 1 2 2 1 0 0 -1 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 0 0 0 0 0 1 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 0 0 0 0 0 0 0 41800 REFLECTION INTENSITIES INTEGRATED ****************************************************************************** PROCESSING OF IMAGES 61 ... 65 ****************************************************************************** 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 61 0 0.760 5297536 0 19997 2647 7 0.06791 0.39187 62 0 0.759 5294966 0 20007 2714 18 0.06705 0.38850 63 0 0.760 5294818 1 20072 2709 14 0.06725 0.38993 64 0 0.759 5299509 2 19969 2675 16 0.06785 0.38506 65 0 0.761 5301426 2 20054 2656 17 0.06648 0.37421 4455 OUT OF 4553 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.77 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.24 SPACE GROUP NUMBER 75 UNIT CELL PARAMETERS 74.249 74.249 110.381 90.000 90.000 90.000 REC. CELL PARAMETERS 0.013468 0.013468 0.009060 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS 58.057 -46.166 -3.311 COORDINATES OF UNIT CELL B-AXIS 29.527 41.033 -54.382 COORDINATES OF UNIT CELL C-AXIS 52.988 61.257 74.991 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION 0.041 0.046 -0.018 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.256 LAB COORDINATES OF ROTATION AXIS 0.999988 -0.003747 0.003189 DIRECT BEAM COORDINATES (REC. ANGSTROEM) -0.002295 -0.000688 0.896191 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1229.74 1252.27 DETECTOR ORIGIN (PIXELS) AT 1232.71 1253.17 CRYSTAL TO DETECTOR DISTANCE (mm) 199.97 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 4452 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 1192 324 455 466 346 285 430 501 397 SIGMAB (degree) 0.071 0.077 0.068 0.072 0.074 0.078 0.078 0.081 0.083 SIGMAR (degree) 0.226 0.223 0.209 0.221 0.226 0.215 0.222 0.232 0.238 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 4452 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 0 1 1 2 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 1 1 1 1 0 0 0 -1 -1 0 0 1 1 2 2 1 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 0 0 0 -1 -1 0 0 1 1 2 2 2 1 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 0 -1 -1 -1 0 0 1 2 2 2 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 2 1 1 1 0 0 -1 -1 -1 0 1 3 6 6 4 2 1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 3 3 1 1 1 1 0 -1 -1 0 0 2 10 18 12 5 2 1 0 -1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 2 4 3 1 1 1 0 0 -1 0 0 1 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-1 -1 1 8 31 53 33 11 3 0 -2 -2 -2 -1 0 2 12 48 75 44 15 4 0 -2 -3 -1 -1 0 1 9 34 54 32 11 3 -1 -2 -2 -1 -1 0 3 12 46 70 37 10 2 -1 -2 -3 -2 -1 0 5 19 67100 51 14 3 -1 -3 -3 -1 -1 0 4 14 48 71 38 10 2 -1 -2 -2 -1 -1 0 3 10 27 42 25 7 1 -1 -3 -3 -1 -1 0 4 15 39 61 37 11 2 -1 -3 -3 -1 -1 0 4 12 30 45 28 8 1 -1 -2 -3 -1 0 0 1 4 9 14 13 5 0 -2 -3 -3 -1 -1 0 2 6 14 22 20 7 1 -2 -3 -4 -1 -1 0 2 6 13 20 16 5 0 -2 -3 -3 0 0 0 0 1 3 5 5 2 -1 -2 -3 0 -1 -1 -1 0 2 5 8 8 3 -1 -2 -3 0 -1 -1 0 1 2 5 8 6 2 0 -2 -2 0 0 0 0 0 0 1 1 1 0 -2 -2 -3 0 0 -1 -1 0 0 1 2 2 0 -2 -3 -3 0 0 -1 0 0 1 2 2 1 0 -1 -2 -2 0 0 0 0 0 0 0 0 -1 -1 -2 -2 0 0 0 -1 -1 -1 0 0 0 -1 -1 -2 -3 0 0 0 -1 -1 0 0 1 0 0 -1 -1 -2 0 0 0 0 0 0 0 0 -1 -1 -2 -2 0 0 0 0 0 0 -1 -1 -1 -1 -1 -2 -2 0 0 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 -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 0 0 0 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 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 0 0 0 0 0 0 0 0 0 0 0 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70 ****************************************************************************** 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 66 0 0.763 5300772 0 20046 2654 15 0.06682 0.38260 67 0 0.766 5298690 0 20018 2644 22 0.06716 0.38571 68 0 0.770 5298209 0 20068 2619 21 0.06607 0.37648 69 0 0.774 5297274 0 20006 2634 16 0.06679 0.38523 70 0 0.777 5296477 0 20050 2622 13 0.06546 0.36423 4380 OUT OF 4496 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.71 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.24 SPACE GROUP NUMBER 75 UNIT CELL PARAMETERS 74.259 74.259 110.367 90.000 90.000 90.000 REC. CELL PARAMETERS 0.013466 0.013466 0.009061 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS 58.052 -46.189 -3.319 COORDINATES OF UNIT CELL B-AXIS 29.532 41.026 -54.398 COORDINATES OF UNIT CELL C-AXIS 53.013 61.241 74.967 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION 0.048 0.031 -0.012 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.256 LAB COORDINATES OF ROTATION AXIS 0.999988 -0.003747 0.003189 DIRECT BEAM COORDINATES (REC. ANGSTROEM) -0.002295 -0.000688 0.896191 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1229.74 1252.27 DETECTOR ORIGIN (PIXELS) AT 1232.71 1253.17 CRYSTAL TO DETECTOR DISTANCE (mm) 199.97 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 4380 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 1166 318 446 450 336 280 436 501 392 SIGMAB (degree) 0.069 0.075 0.068 0.070 0.073 0.076 0.076 0.078 0.080 SIGMAR (degree) 0.227 0.222 0.209 0.221 0.226 0.216 0.224 0.234 0.237 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 4380 STRONG REFLECTIONS ***** 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 1 1 1 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 1 1 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 0 0 0 0 1 1 1 1 1 0 0 -1 -1 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 0 0 0 1 1 1 1 1 1 0 0 -1 -1 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 0 0 0 0 1 1 1 1 1 1 1 -1 -1 -1 0 1 2 4 5 3 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 1 1 1 1 0 0 0 0 0 2 8 16 12 5 2 1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 2 4 3 1 1 1 0 0 -1 0 0 1 3 14 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****************************************************************************** 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 71 0 0.780 5299198 0 19932 2587 20 0.06662 0.35548 72 0 0.784 5301309 1 20187 2617 13 0.06527 0.38420 73 0 0.787 5301091 0 20066 2591 15 0.06454 0.35093 74 0 0.791 5299860 1 20083 2571 16 0.06575 0.36500 75 0 0.796 5305316 2 20002 2578 10 0.06505 0.36617 4459 OUT OF 4561 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.68 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.25 SPACE GROUP NUMBER 75 UNIT CELL PARAMETERS 74.276 74.276 110.335 90.000 90.000 90.000 REC. CELL PARAMETERS 0.013463 0.013463 0.009063 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS 58.071 -46.191 -3.314 COORDINATES OF UNIT CELL B-AXIS 29.540 41.042 -54.404 COORDINATES OF UNIT CELL C-AXIS 52.979 61.227 74.955 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION 0.037 0.040 -0.014 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.256 LAB COORDINATES OF ROTATION AXIS 0.999988 -0.003747 0.003189 DIRECT BEAM COORDINATES (REC. ANGSTROEM) -0.002295 -0.000688 0.896191 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1229.74 1252.27 DETECTOR ORIGIN (PIXELS) AT 1232.71 1253.17 CRYSTAL TO DETECTOR DISTANCE (mm) 199.97 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 4457 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 1185 324 444 456 337 288 451 521 405 SIGMAB (degree) 0.066 0.073 0.067 0.068 0.072 0.075 0.072 0.074 0.076 SIGMAR (degree) 0.224 0.217 0.207 0.219 0.226 0.215 0.223 0.231 0.234 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 4457 STRONG REFLECTIONS ***** 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 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 1 1 0 0 0 0 -1 0 0 0 0 1 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 0 1 1 1 0 0 -1 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 0 0 0 0 0 0 1 1 0 0 0 -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 0 0 0 0 0 0 1 1 1 1 1 0 1 -1 -1 0 0 0 2 3 4 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 1 1 1 0 0 -1 -1 0 0 2 8 15 11 4 2 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 4 3 1 1 0 0 0 0 0 0 0 3 14 24 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****************************************************************************** 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 76 0 0.800 5306008 3 20039 2561 11 0.06452 0.37008 77 0 0.807 5300142 1 20063 2605 14 0.06521 0.36555 78 0 0.810 5300617 0 20029 2540 17 0.06454 0.36176 79 0 0.814 5303030 0 20006 2587 11 0.06494 0.37712 80 0 0.818 5296852 0 20015 2562 18 0.06540 0.37555 4444 OUT OF 4570 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.68 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.24 SPACE GROUP NUMBER 75 UNIT CELL PARAMETERS 74.291 74.291 110.313 90.000 90.000 90.000 REC. CELL PARAMETERS 0.013461 0.013461 0.009065 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS 58.089 -46.194 -3.309 COORDINATES OF UNIT CELL B-AXIS 29.548 41.054 -54.411 COORDINATES OF UNIT CELL C-AXIS 52.953 61.220 74.948 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION 0.028 0.048 -0.015 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.256 LAB COORDINATES OF ROTATION AXIS 0.999988 -0.003747 0.003189 DIRECT BEAM COORDINATES (REC. ANGSTROEM) -0.002295 -0.000688 0.896191 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1229.74 1252.27 DETECTOR ORIGIN (PIXELS) AT 1232.71 1253.17 CRYSTAL TO DETECTOR DISTANCE (mm) 199.97 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 4443 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 1187 325 437 436 326 287 463 529 411 SIGMAB (degree) 0.064 0.072 0.066 0.067 0.071 0.072 0.070 0.071 0.074 SIGMAR (degree) 0.222 0.216 0.206 0.220 0.225 0.215 0.223 0.231 0.234 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 4443 STRONG REFLECTIONS ***** 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 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 -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 0 0 0 0 0 1 0 0 -1 -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 0 0 0 0 0 0 0 0 0 0 0 0 -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 0 0 1 1 1 1 1 0 0 0 0 0 0 0 2 3 3 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 1 1 1 0 0 0 0 0 0 2 7 13 10 4 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 2 4 3 1 1 1 0 0 0 0 0 0 3 13 22 13 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26 8 2 0 -1 -2 -1 -1 0 2 10 36 59 35 10 2 -1 -2 -3 -1 -1 0 2 7 25 40 23 7 2 -1 -2 -2 -1 -1 0 2 10 41 67 36 10 2 0 -2 -2 -1 -1 0 4 16 65100 51 13 3 -1 -2 -3 -1 -1 0 3 13 46 67 35 10 2 0 -2 -2 -1 -1 0 2 7 22 35 20 6 1 -1 -2 -2 -2 -1 0 3 12 36 54 30 10 2 -1 -2 -3 -1 -1 0 3 10 27 37 22 8 2 -1 -2 -2 -1 -1 0 1 2 6 9 7 3 0 -1 -2 -2 -2 -1 0 1 4 10 14 11 4 1 -1 -2 -2 -1 -1 0 1 4 8 11 8 3 1 -1 -2 -2 -1 -1 -1 0 1 1 2 2 1 0 -1 -2 0 -1 -1 -1 0 1 2 3 3 1 -1 -2 -2 0 -1 -1 -1 0 1 2 3 2 1 -1 -1 -2 0 0 -1 -1 0 0 0 0 0 0 -1 -2 -2 0 0 -1 -1 -1 0 0 0 0 0 -1 -2 -2 0 0 -1 -1 0 0 0 0 0 0 -1 -2 -2 0 0 -1 -1 -1 -1 0 0 -1 -1 -2 -2 0 0 0 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 -2 0 0 0 0 0 -1 -1 -1 -1 -1 -1 -2 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 -2 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 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 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 -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 0 1 1 1 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 0 -1 -1 0 0 1 2 4 2 1 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 0 -1 -1 0 1 3 9 13 8 2 1 0 -1 -1 0 0 0 0 1 2 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 5 17 23 12 4 1 0 -1 -1 0 0 0 1 1 4 4 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 5 11 15 9 3 1 0 -1 -1 0 0 0 1 1 3 3 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 2 4 5 3 1 0 -1 -1 -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 0 0 0 0 1 1 1 1 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 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 -1 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 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 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 0 0 41844 REFLECTION INTENSITIES INTEGRATED ****************************************************************************** PROCESSING OF IMAGES 81 ... 85 ****************************************************************************** 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 81 0 0.823 5297036 1 20040 2537 9 0.06408 0.37194 82 0 0.828 5301665 0 20026 2519 18 0.06535 0.35154 83 0 0.832 5307951 0 20024 2515 17 0.06326 0.36924 84 0 0.837 5300881 0 20078 2491 17 0.06435 0.37805 85 0 0.842 5297920 1 20056 2489 14 0.06422 0.35807 4326 OUT OF 4455 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.66 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.24 SPACE GROUP NUMBER 75 UNIT CELL PARAMETERS 74.306 74.306 110.323 90.000 90.000 90.000 REC. CELL PARAMETERS 0.013458 0.013458 0.009064 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS 58.100 -46.205 -3.310 COORDINATES OF UNIT CELL B-AXIS 29.558 41.066 -54.418 COORDINATES OF UNIT CELL C-AXIS 52.956 61.218 74.961 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION 0.023 0.047 -0.014 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.256 LAB COORDINATES OF ROTATION AXIS 0.999988 -0.003747 0.003189 DIRECT BEAM COORDINATES (REC. ANGSTROEM) -0.002295 -0.000688 0.896191 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1229.74 1252.27 DETECTOR ORIGIN (PIXELS) AT 1232.71 1253.17 CRYSTAL TO DETECTOR DISTANCE (mm) 199.97 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 4326 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 1151 312 417 423 329 294 462 507 384 SIGMAB (degree) 0.062 0.071 0.067 0.066 0.071 0.070 0.067 0.069 0.071 SIGMAR (degree) 0.220 0.212 0.204 0.220 0.226 0.212 0.217 0.226 0.229 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 4326 STRONG REFLECTIONS ***** 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 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 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 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 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 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 -1 0 0 0 0 1 3 3 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 1 0 0 0 0 0 0 0 0 1 6 12 9 4 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 3 3 1 1 0 0 0 0 0 0 0 3 12 21 13 4 1 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2 0 -1 -2 -2 -1 0 2 9 32 54 32 10 2 -1 -2 -3 -1 -1 0 2 6 22 36 22 7 2 0 -2 -2 -1 -1 0 2 8 37 64 36 9 2 -1 -2 -2 -1 -1 0 3 15 61100 53 13 3 -1 -2 -3 -1 -1 0 3 12 43 67 36 10 2 -1 -2 -2 -1 -1 0 1 6 21 34 20 6 1 -1 -2 -2 -1 -1 0 3 11 36 55 30 9 2 -1 -2 -3 -1 -1 0 3 10 26 37 21 7 2 -1 -2 -2 -1 -1 -1 0 2 5 8 6 3 0 -1 -2 -2 -1 -1 -1 1 4 9 12 9 3 0 -1 -2 -2 -1 -1 0 1 4 7 9 6 3 0 -1 -2 -2 -1 -1 -1 0 1 1 2 2 1 -1 -1 -2 0 -2 -1 -1 0 1 2 3 2 1 -1 -2 -2 0 -1 -1 -1 0 1 2 2 1 0 -1 -1 -2 0 0 -1 -1 0 0 0 1 0 0 -1 -2 -2 0 0 -1 -1 -1 0 0 1 0 0 -1 -2 -2 0 0 -1 -1 0 0 0 0 0 0 -1 -2 -2 0 0 -1 -1 -1 0 0 0 0 -1 -1 -2 0 0 0 -1 -1 -1 -1 0 0 -1 -1 -2 -2 0 0 0 0 0 -1 0 0 0 -1 -1 -2 -2 0 0 0 0 0 -1 -1 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 -1 -1 -1 -1 -1 -1 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 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 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 -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 0 0 1 1 1 1 0 0 -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 0 0 0 1 2 3 2 1 0 -1 -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 0 -1 -1 0 1 3 8 12 7 2 1 0 -1 -1 0 0 0 0 1 2 2 1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 2 5 15 23 12 4 1 0 -1 -1 0 0 0 1 1 3 4 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 4 10 14 8 3 1 0 -1 -1 0 0 0 1 1 2 3 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 4 2 1 0 -1 -1 -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 0 0 0 0 1 1 1 1 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 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 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 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 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 41853 REFLECTION INTENSITIES INTEGRATED ****************************************************************************** PROCESSING OF IMAGES 86 ... 90 ****************************************************************************** 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 86 0 0.846 5298090 0 20087 2521 15 0.06307 0.36445 87 0 0.851 5298923 0 20043 2496 14 0.06451 0.34991 88 0 0.856 5302861 0 20120 2451 14 0.06314 0.36078 89 0 0.863 5300050 0 20062 2467 10 0.06383 0.37108 90 0 0.867 5300456 1 19989 2446 8 0.06367 0.35349 4357 OUT OF 4471 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.69 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.24 SPACE GROUP NUMBER 75 UNIT CELL PARAMETERS 74.316 74.316 110.335 90.000 90.000 90.000 REC. CELL PARAMETERS 0.013456 0.013456 0.009063 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS 58.109 -46.208 -3.310 COORDINATES OF UNIT CELL B-AXIS 29.565 41.078 -54.418 COORDINATES OF UNIT CELL C-AXIS 52.952 61.219 74.981 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION 0.015 0.049 -0.015 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.256 LAB COORDINATES OF ROTATION AXIS 0.999988 -0.003747 0.003189 DIRECT BEAM COORDINATES (REC. ANGSTROEM) -0.002295 -0.000688 0.896191 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1229.74 1252.27 DETECTOR ORIGIN (PIXELS) AT 1232.71 1253.17 CRYSTAL TO DETECTOR DISTANCE (mm) 199.97 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 4357 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 1160 318 423 439 322 285 467 507 390 SIGMAB (degree) 0.061 0.071 0.067 0.065 0.069 0.068 0.066 0.067 0.070 SIGMAR (degree) 0.218 0.215 0.207 0.219 0.226 0.209 0.210 0.222 0.228 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 4357 STRONG REFLECTIONS ***** 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 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 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 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 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 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 1 3 3 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 1 0 0 0 0 0 0 0 0 1 6 11 8 3 1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 1 0 0 0 0 0 0 0 0 2 11 20 13 4 1 0 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****************************************************************************** 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 91 0 0.873 5300725 1 20054 2405 26 0.06296 0.36144 92 0 0.879 5296519 0 20021 2449 28 0.06372 0.34722 93 0 0.883 5299106 0 20043 2379 21 0.06408 0.36736 94 0 0.889 5298195 0 20041 2373 16 0.06349 0.36898 95 0 0.894 5295086 1 19981 2391 24 0.06504 0.36716 4237 OUT OF 4340 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.71 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.26 SPACE GROUP NUMBER 75 UNIT CELL PARAMETERS 74.327 74.327 110.340 90.000 90.000 90.000 REC. CELL PARAMETERS 0.013454 0.013454 0.009063 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS 58.122 -46.210 -3.305 COORDINATES OF UNIT CELL B-AXIS 29.575 41.090 -54.419 COORDINATES OF UNIT CELL C-AXIS 52.939 61.221 74.996 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION 0.007 0.055 -0.015 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.256 LAB COORDINATES OF ROTATION AXIS 0.999988 -0.003747 0.003189 DIRECT BEAM COORDINATES (REC. ANGSTROEM) -0.002295 -0.000688 0.896191 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1229.74 1252.27 DETECTOR ORIGIN (PIXELS) AT 1232.71 1253.17 CRYSTAL TO DETECTOR DISTANCE (mm) 199.97 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 4236 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 1144 308 411 417 320 291 449 482 375 SIGMAB (degree) 0.060 0.071 0.068 0.063 0.067 0.067 0.064 0.066 0.069 SIGMAR (degree) 0.215 0.209 0.205 0.217 0.222 0.204 0.205 0.219 0.224 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 4236 STRONG REFLECTIONS ***** 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 0 0 -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 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 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 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 -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 0 0 0 0 0 0 0 1 3 3 2 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 1 0 0 0 0 0 0 0 0 1 6 11 8 3 1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 1 0 0 0 0 0 0 0 0 2 10 19 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****************************************************************************** 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 96 0 0.899 5296039 1 20132 2342 25 0.06401 0.35856 97 0 0.903 5300327 2 20052 2347 32 0.06351 0.36826 98 0 0.908 5293410 1 20040 2339 31 0.06486 0.35229 99 0 0.912 5288023 0 20009 2417 47 0.06428 0.33501 100 0 0.916 5292970 0 20148 2343 52 0.06546 0.34615 4250 OUT OF 4354 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.73 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.27 SPACE GROUP NUMBER 75 UNIT CELL PARAMETERS 74.337 74.337 110.353 90.000 90.000 90.000 REC. CELL PARAMETERS 0.013452 0.013452 0.009062 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS 58.129 -46.218 -3.298 COORDINATES OF UNIT CELL B-AXIS 29.582 41.091 -54.428 COORDINATES OF UNIT CELL C-AXIS 52.941 61.233 75.003 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION 0.008 0.059 -0.010 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.256 LAB COORDINATES OF ROTATION AXIS 0.999988 -0.003747 0.003189 DIRECT BEAM COORDINATES (REC. ANGSTROEM) -0.002295 -0.000688 0.896191 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1229.74 1252.27 DETECTOR ORIGIN (PIXELS) AT 1232.71 1253.17 CRYSTAL TO DETECTOR DISTANCE (mm) 199.97 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 4247 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 1141 296 387 412 328 296 468 498 377 SIGMAB (degree) 0.060 0.071 0.067 0.062 0.065 0.066 0.064 0.066 0.069 SIGMAR (degree) 0.214 0.207 0.205 0.217 0.222 0.200 0.204 0.217 0.222 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 4247 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 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 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 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 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 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 0 0 0 0 0 0 0 0 1 3 3 2 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 1 0 0 0 0 0 0 0 0 1 5 10 7 3 1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 1 0 0 0 0 0 0 0 0 2 9 19 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****************************************************************************** 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 101 0 0.919 5295083 1 20025 2323 30 0.06518 0.35443 102 0 0.926 5289040 0 20045 2303 34 0.06621 0.35830 103 0 0.928 5293713 1 20132 2294 40 0.06648 0.35214 104 0 0.933 5292366 0 20167 2278 58 0.06680 0.34866 105 0 0.936 5287827 0 20090 2281 30 0.06672 0.35443 4129 OUT OF 4250 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.74 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.26 SPACE GROUP NUMBER 75 UNIT CELL PARAMETERS 74.342 74.342 110.363 90.000 90.000 90.000 REC. CELL PARAMETERS 0.013451 0.013451 0.009061 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS 58.126 -46.229 -3.309 COORDINATES OF UNIT CELL B-AXIS 29.594 41.105 -54.418 COORDINATES OF UNIT CELL C-AXIS 52.952 61.208 75.031 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION -0.006 0.047 -0.011 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.256 LAB COORDINATES OF ROTATION AXIS 0.999988 -0.003747 0.003189 DIRECT BEAM COORDINATES (REC. ANGSTROEM) -0.002295 -0.000688 0.896191 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1229.74 1252.27 DETECTOR ORIGIN (PIXELS) AT 1232.71 1253.17 CRYSTAL TO DETECTOR DISTANCE (mm) 199.97 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 4127 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 1120 283 389 411 323 294 452 472 350 SIGMAB (degree) 0.060 0.071 0.068 0.063 0.065 0.067 0.064 0.065 0.068 SIGMAR (degree) 0.211 0.205 0.205 0.217 0.217 0.197 0.203 0.216 0.218 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 4127 STRONG REFLECTIONS ***** 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 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 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 0 0 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 0 0 0 0 0 0 0 0 0 0 0 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 1 1 0 0 0 0 0 0 0 0 0 0 2 3 3 2 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 1 0 0 0 0 0 0 0 0 1 5 10 7 2 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 1 0 0 0 0 0 0 0 0 2 9 18 10 3 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****************************************************************************** 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 106 0 0.940 5294121 2 20089 2212 79 0.06731 0.33638 107 0 0.942 5285775 0 20006 2264 52 0.06657 0.34155 108 0 0.946 5285049 0 20030 2227 71 0.06807 0.32678 109 0 0.948 5279380 0 20106 2287 62 0.06808 0.34760 110 0 0.951 5280423 0 20071 2235 46 0.06881 0.34429 4097 OUT OF 4227 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.79 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.27 SPACE GROUP NUMBER 75 UNIT CELL PARAMETERS 74.346 74.346 110.384 90.000 90.000 90.000 REC. CELL PARAMETERS 0.013451 0.013451 0.009059 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS 58.121 -46.243 -3.300 COORDINATES OF UNIT CELL B-AXIS 29.610 41.099 -54.419 COORDINATES OF UNIT CELL C-AXIS 52.965 61.213 75.049 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION -0.007 0.044 0.001 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.256 LAB COORDINATES OF ROTATION AXIS 0.999988 -0.003747 0.003189 DIRECT BEAM COORDINATES (REC. ANGSTROEM) -0.002295 -0.000688 0.896191 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1229.74 1252.27 DETECTOR ORIGIN (PIXELS) AT 1232.71 1253.17 CRYSTAL TO DETECTOR DISTANCE (mm) 199.97 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 4097 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 277 384 418 335 289 431 466 345 SIGMAB (degree) 0.060 0.072 0.070 0.065 0.066 0.068 0.065 0.066 0.069 SIGMAR (degree) 0.209 0.201 0.206 0.217 0.220 0.196 0.203 0.216 0.216 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 4097 STRONG REFLECTIONS ***** 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 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 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 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 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 2 1 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 0 0 0 0 0 0 0 0 2 3 3 2 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 0 0 0 0 0 0 0 0 1 5 10 7 2 1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 1 0 0 0 0 0 0 0 0 2 9 18 10 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-1 -1 0 2 9 30 50 29 7 1 -1 -2 -2 -1 -1 0 2 7 20 33 20 5 1 -1 -1 -1 -1 -1 0 1 6 31 61 31 6 1 -1 -1 -2 -1 -1 0 2 11 52100 50 10 1 -1 -2 -2 -1 -1 0 2 8 34 64 33 7 1 -1 -1 -2 -1 -1 0 1 4 17 36 20 5 1 -1 -1 -2 -1 -1 0 1 7 29 58 31 7 1 -1 -2 -2 -1 -1 0 1 5 20 37 20 5 1 -1 -1 -2 -1 -1 0 0 1 4 7 6 2 0 -1 -2 -1 -1 -1 -1 0 3 6 11 9 3 0 -1 -2 -2 -1 -1 0 0 2 5 7 5 2 0 -1 -2 -2 -1 -1 -1 0 0 1 2 2 1 0 -1 -1 0 -1 -1 -1 0 1 2 2 2 1 0 -1 -2 0 -1 -1 -1 0 1 1 2 1 0 0 -1 -2 0 0 -1 -1 0 0 0 1 0 0 -1 -1 -1 0 0 -1 -1 0 0 1 1 1 0 -1 -2 -2 0 0 -1 -1 0 0 0 1 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 -2 -2 0 0 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 0 0 0 0 -1 -1 -1 -1 0 -1 -1 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 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 -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 -1 0 0 0 0 1 1 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 0 -1 0 0 0 1 1 2 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****************************************************************************** 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 111 0 0.953 5285960 0 20059 2189 53 0.06791 0.34728 112 0 0.956 5291531 0 20094 2127 46 0.06815 0.34647 113 0 0.958 5284610 0 20167 2160 72 0.06805 0.32869 114 0 0.961 5282457 0 20019 2192 85 0.06795 0.31183 115 0 0.961 5285527 0 20068 2166 66 0.06870 0.34023 3917 OUT OF 4045 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.78 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.26 SPACE GROUP NUMBER 75 UNIT CELL PARAMETERS 74.345 74.345 110.395 90.000 90.000 90.000 REC. CELL PARAMETERS 0.013451 0.013451 0.009058 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS 58.123 -46.240 -3.296 COORDINATES OF UNIT CELL B-AXIS 29.604 41.092 -54.427 COORDINATES OF UNIT CELL C-AXIS 52.971 61.235 75.043 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION 0.003 0.048 0.002 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.256 LAB COORDINATES OF ROTATION AXIS 0.999988 -0.003747 0.003189 DIRECT BEAM COORDINATES (REC. ANGSTROEM) -0.002295 -0.000688 0.896191 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1229.74 1252.27 DETECTOR ORIGIN (PIXELS) AT 1232.71 1253.17 CRYSTAL TO DETECTOR DISTANCE (mm) 199.97 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 3917 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 1088 266 365 390 310 281 418 435 326 SIGMAB (degree) 0.061 0.073 0.070 0.066 0.066 0.067 0.065 0.065 0.068 SIGMAR (degree) 0.208 0.201 0.209 0.220 0.217 0.194 0.201 0.215 0.215 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 3917 STRONG REFLECTIONS ***** 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 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 0 0 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 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 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 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 1 1 1 0 0 0 0 0 0 0 0 1 2 3 3 1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 1 0 0 0 0 0 0 0 0 1 5 10 7 2 1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 1 0 0 0 0 0 0 0 0 2 9 19 10 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-1 -1 -1 2 9 32 51 29 8 1 -1 -2 -2 -1 -1 0 1 6 21 34 20 6 1 -1 -2 -2 -1 -1 0 1 6 31 61 31 7 1 -1 -2 -2 -1 -1 0 2 12 53100 50 10 1 -1 -2 -3 -1 -1 0 2 8 34 64 33 7 1 -1 -2 -2 -1 -1 0 1 4 18 38 21 5 1 -1 -2 -2 -1 -1 0 1 7 30 61 33 7 1 -1 -2 -2 -1 -1 0 1 5 20 39 21 5 1 -1 -2 -2 -1 -1 -1 0 1 4 8 6 3 0 -1 -1 -2 -1 -1 -1 0 2 7 12 9 3 0 -1 -2 -2 -1 -1 -1 0 2 5 8 5 2 0 -1 -2 -2 -1 -1 -1 0 0 1 2 2 1 0 -1 -1 0 -1 -1 -1 0 1 2 3 2 1 -1 -1 -2 0 -1 -1 -1 0 1 2 2 1 0 -1 -1 -2 0 0 -1 -1 0 0 0 1 1 0 0 -1 -1 0 0 -1 -1 0 0 1 1 1 0 -1 -2 -2 0 0 -1 -1 0 0 1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 0 0 0 0 -1 0 0 0 0 -1 -1 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 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 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 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 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 0 0 0 0 0 0 1 2 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 0 0 0 0 0 0 1 3 4 3 1 0 -1 -1 -1 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 -1 0 0 1 2 7 11 7 2 0 -1 -1 -1 0 0 0 0 1 1 2 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 1 3 11 20 11 3 1 0 -1 -1 0 0 0 0 1 2 3 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 2 7 12 7 2 0 0 -1 -1 0 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 1 2 3 2 1 0 0 -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 -1 0 0 0 0 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 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 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 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 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 41902 REFLECTION INTENSITIES INTEGRATED ****************************************************************************** PROCESSING OF IMAGES 116 ... 120 ****************************************************************************** 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 116 0 0.964 5289422 0 20058 2212 96 0.06868 0.31526 117 0 0.966 5289596 0 20170 2136 76 0.06999 0.33000 118 0 0.968 5287821 0 20001 2182 92 0.06987 0.32104 119 0 0.970 5293466 0 20084 2121 65 0.06878 0.33815 120 0 0.972 5289319 0 19999 2120 92 0.06900 0.30745 3878 OUT OF 4025 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.86 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.26 SPACE GROUP NUMBER 75 UNIT CELL PARAMETERS 74.340 74.340 110.406 90.000 90.000 90.000 REC. CELL PARAMETERS 0.013452 0.013452 0.009057 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS 58.113 -46.243 -3.296 COORDINATES OF UNIT CELL B-AXIS 29.609 41.089 -54.419 COORDINATES OF UNIT CELL C-AXIS 52.980 61.229 75.057 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION -0.000 0.042 0.006 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.256 LAB COORDINATES OF ROTATION AXIS 0.999988 -0.003747 0.003189 DIRECT BEAM COORDINATES (REC. ANGSTROEM) -0.002295 -0.000688 0.896191 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1229.74 1252.27 DETECTOR ORIGIN (PIXELS) AT 1232.71 1253.17 CRYSTAL TO DETECTOR DISTANCE (mm) 199.97 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 3878 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 1073 270 356 383 302 273 415 441 335 SIGMAB (degree) 0.062 0.073 0.072 0.067 0.068 0.069 0.066 0.065 0.069 SIGMAR (degree) 0.210 0.205 0.213 0.224 0.221 0.194 0.202 0.215 0.215 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 3878 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 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 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 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 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 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 1 0 0 0 0 0 0 0 0 1 2 3 3 2 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 1 0 0 0 0 0 0 0 0 1 5 10 7 3 1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 1 0 0 0 0 0 0 0 0 2 9 19 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1 -1 -1 -2 -1 -1 0 2 10 35 54 31 9 1 -1 -2 -2 -1 -1 0 2 7 23 36 21 7 1 -1 -1 -2 -1 -1 0 1 7 32 62 33 8 1 -1 -1 -2 -1 -1 0 2 12 55100 51 12 2 -1 -2 -3 -1 -1 0 2 8 35 63 34 8 1 -1 -1 -2 -1 -1 0 1 4 19 39 22 6 1 -1 -2 -2 -1 -1 0 1 7 31 62 34 8 1 -1 -2 -3 -1 -1 0 1 5 21 40 22 5 1 -1 -2 -2 -1 -1 0 0 1 4 8 7 3 0 -1 -2 -2 -1 -1 -1 0 3 7 13 9 3 0 -1 -2 -2 -1 -1 -1 0 2 6 9 6 2 0 -1 -2 -2 -1 -1 0 0 0 1 2 2 1 0 -1 -2 0 -1 -1 -1 0 1 2 3 2 1 -1 -1 -2 0 -1 -1 0 0 1 2 2 1 0 -1 -1 -2 0 0 -1 -1 0 0 0 1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 1 1 1 0 -1 -2 -2 0 0 -1 -1 0 0 1 1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 -1 -2 0 0 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 0 0 0 0 -1 0 0 0 0 -1 -1 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 -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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 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 0 -1 0 0 0 1 1 2 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 0 0 0 0 0 0 1 1 3 4 3 2 0 -1 -1 -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 0 1 3 8 12 8 3 0 0 -1 -1 0 0 0 0 1 2 2 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 1 3 11 20 11 3 1 0 -1 -1 0 0 0 0 1 2 3 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 2 7 13 7 2 0 0 -1 -1 0 0 0 0 0 1 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 1 2 3 2 1 0 -1 -1 -1 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 -1 0 0 0 1 1 1 1 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 0 0 -1 0 0 0 0 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 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 41876 REFLECTION INTENSITIES INTEGRATED ****************************************************************************** PROCESSING OF IMAGES 121 ... 125 ****************************************************************************** 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 121 0 0.974 5297388 0 20033 2103 44 0.06922 0.37152 122 0 0.976 5290453 0 20106 2123 54 0.07024 0.33823 123 0 0.977 5282596 1 19923 2187 42 0.07014 0.36768 124 0 0.982 5298567 2 20110 2052 35 0.06956 0.39775 125 0 0.984 5291328 0 20034 2123 30 0.06930 0.37830 3849 OUT OF 3974 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.90 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.28 SPACE GROUP NUMBER 75 UNIT CELL PARAMETERS 74.342 74.342 110.414 90.000 90.000 90.000 REC. CELL PARAMETERS 0.013451 0.013451 0.009057 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS 58.117 -46.242 -3.297 COORDINATES OF UNIT CELL B-AXIS 29.606 41.090 -54.423 COORDINATES OF UNIT CELL C-AXIS 52.983 61.238 75.059 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION 0.002 0.044 0.003 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.256 LAB COORDINATES OF ROTATION AXIS 0.999988 -0.003747 0.003189 DIRECT BEAM COORDINATES (REC. ANGSTROEM) -0.002295 -0.000688 0.896191 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1229.74 1252.27 DETECTOR ORIGIN (PIXELS) AT 1232.71 1253.17 CRYSTAL TO DETECTOR DISTANCE (mm) 199.97 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 3846 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 1076 266 358 393 316 264 385 434 330 SIGMAB (degree) 0.063 0.075 0.073 0.070 0.069 0.069 0.067 0.067 0.071 SIGMAR (degree) 0.213 0.205 0.219 0.223 0.215 0.194 0.205 0.219 0.216 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 3846 STRONG REFLECTIONS ***** 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 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 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 0 0 0 0 0 0 1 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 1 1 1 1 0 0 0 0 0 0 0 0 1 2 4 4 2 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 2 2 1 0 0 0 0 0 0 0 0 2 6 11 8 3 1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 1 1 0 0 0 0 0 0 0 2 9 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****************************************************************************** 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 126 0 0.987 5274160 1 20068 2186 40 0.07174 0.35604 127 0 0.988 5276293 0 20115 2169 38 0.07183 0.38019 128 0 0.989 5279839 0 20086 2127 49 0.07133 0.34342 129 0 0.992 5274442 0 20033 2198 32 0.07240 0.35782 130 0 0.996 5280441 0 20054 2126 18 0.07028 0.39459 3844 OUT OF 3965 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.99 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.27 SPACE GROUP NUMBER 75 UNIT CELL PARAMETERS 74.344 74.344 110.413 90.000 90.000 90.000 REC. CELL PARAMETERS 0.013451 0.013451 0.009057 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS 58.117 -46.244 -3.299 COORDINATES OF UNIT CELL B-AXIS 29.606 41.090 -54.425 COORDINATES OF UNIT CELL C-AXIS 52.986 61.237 75.057 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION 0.003 0.042 0.003 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.256 LAB COORDINATES OF ROTATION AXIS 0.999988 -0.003747 0.003189 DIRECT BEAM COORDINATES (REC. ANGSTROEM) -0.002295 -0.000688 0.896191 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1229.74 1252.27 DETECTOR ORIGIN (PIXELS) AT 1232.71 1253.17 CRYSTAL TO DETECTOR DISTANCE (mm) 199.97 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 3844 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 1078 258 345 378 308 280 387 428 336 SIGMAB (degree) 0.064 0.074 0.074 0.071 0.070 0.071 0.068 0.066 0.070 SIGMAR (degree) 0.213 0.212 0.221 0.225 0.216 0.190 0.203 0.221 0.219 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 3844 STRONG REFLECTIONS ***** 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 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 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 0 0 0 0 0 0 1 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 1 1 1 1 0 0 0 0 0 0 0 0 1 2 4 4 2 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 1 0 0 0 0 0 0 0 0 1 6 12 9 4 1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 4 3 1 0 0 0 0 0 0 0 0 2 9 20 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37 24 9 2 -1 -2 -2 -1 -1 -1 1 10 36 59 36 12 2 -1 -2 -3 -1 -1 0 1 7 23 38 24 9 2 -1 -2 -2 -1 -1 0 1 6 30 64 40 11 2 -1 -2 -2 -1 -1 0 2 12 53100 58 16 3 -1 -2 -2 -1 -1 0 1 8 32 62 37 11 2 0 -2 -2 -1 -1 0 1 5 20 42 28 8 1 -1 -2 -2 -1 -1 -1 1 8 33 64 39 11 2 -1 -2 -3 -1 -1 0 1 6 22 41 25 7 1 -1 -2 -2 -1 -1 -1 0 2 6 10 8 3 0 -1 -2 -2 -1 -1 -1 0 3 10 16 12 4 0 -2 -2 -2 -1 -1 -1 1 3 7 11 7 3 0 -1 -2 -2 -1 -1 0 0 1 2 2 2 1 0 -1 -2 0 -1 -1 -1 0 1 2 3 3 1 -1 -2 -2 0 -1 -1 -1 0 1 2 2 2 1 -1 -1 -2 0 0 -1 -1 -1 0 1 1 1 0 -1 -1 -1 0 0 -1 -1 0 0 1 1 1 0 -1 -2 -2 0 0 -1 -1 0 0 1 1 0 0 -1 -1 -2 0 0 -1 -1 -1 0 0 0 0 0 -1 -1 0 0 0 -2 -1 -1 0 0 0 0 -1 -2 -2 0 0 0 -2 -1 0 0 0 0 0 -1 -1 -1 0 0 0 0 0 -1 0 0 0 -1 -1 -1 0 0 0 0 0 0 -1 0 0 -1 0 -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 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 0 0 0 0 0 0 -1 0 0 0 0 0 0 -1 -1 0 0 0 0 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 -1 -1 0 0 1 1 1 0 0 -1 -1 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 -1 -1 0 0 1 1 2 2 1 0 -1 -1 0 0 0 0 0 0 1 1 1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 1 3 5 4 2 0 0 -1 -1 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 -1 0 0 1 2 7 12 8 3 1 0 -1 -1 0 0 0 0 0 1 2 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 2 10 19 12 4 1 0 -1 -1 0 0 0 0 1 2 3 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 2 7 13 8 2 0 0 -1 -1 0 0 0 0 1 1 2 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 3 4 2 1 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 0 0 0 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 0 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 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 -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 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 0 0 0 0 0 0 41908 REFLECTION INTENSITIES INTEGRATED ****************************************************************************** PROCESSING OF IMAGES 131 ... 135 ****************************************************************************** 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 131 0 0.996 5277091 1 20071 2085 53 0.07195 0.34820 132 0 1.002 5275142 0 20084 2121 23 0.07263 0.36968 133 0 1.005 5281980 0 20107 2067 20 0.07158 0.37034 134 0 1.007 5275383 0 20068 2084 28 0.07142 0.34241 135 0 1.009 5274168 1 20041 2030 9 0.07273 0.36607 3804 OUT OF 3893 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 1.00 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.28 SPACE GROUP NUMBER 75 UNIT CELL PARAMETERS 74.348 74.348 110.401 90.000 90.000 90.000 REC. CELL PARAMETERS 0.013450 0.013450 0.009058 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS 58.114 -46.256 -3.294 COORDINATES OF UNIT CELL B-AXIS 29.622 41.091 -54.422 COORDINATES OF UNIT CELL C-AXIS 52.981 61.217 75.059 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION -0.005 0.039 0.012 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.256 LAB COORDINATES OF ROTATION AXIS 0.999988 -0.003747 0.003189 DIRECT BEAM COORDINATES (REC. ANGSTROEM) -0.002295 -0.000688 0.896191 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1229.74 1252.27 DETECTOR ORIGIN (PIXELS) AT 1232.71 1253.17 CRYSTAL TO DETECTOR DISTANCE (mm) 199.97 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 3804 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 1079 263 345 376 326 280 384 407 317 SIGMAB (degree) 0.065 0.075 0.074 0.072 0.072 0.072 0.070 0.067 0.071 SIGMAR (degree) 0.214 0.214 0.223 0.223 0.212 0.192 0.204 0.220 0.220 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 3804 STRONG REFLECTIONS ***** 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 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 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 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 -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 -1 0 0 0 1 2 2 1 0 -1 -1 0 0 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 0 0 0 1 2 4 4 2 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 1 0 0 0 0 -1 0 0 1 1 6 12 10 4 1 0 -1 -1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 3 3 1 0 0 0 0 -1 0 0 0 2 9 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38 26 9 2 -1 -2 -2 -2 -1 0 2 10 37 62 39 13 2 -1 -2 -3 -1 -1 0 1 7 23 39 25 9 2 -1 -1 -2 -1 -1 0 1 6 30 64 43 12 2 -1 -2 -2 -1 -1 0 2 12 52100 63 18 3 -1 -2 -3 -1 -1 0 1 8 32 61 40 12 3 -1 -2 -2 -1 -1 0 1 5 21 43 30 9 1 -1 -2 -2 -2 -1 0 1 9 34 65 43 12 2 -1 -2 -3 -1 -1 0 1 6 23 42 28 9 2 -1 -2 -2 -1 -1 -1 0 2 6 11 10 4 0 -1 -2 -2 -2 -1 -1 0 4 11 17 13 5 0 -1 -2 -2 -1 -1 -1 0 3 8 12 9 3 0 -1 -2 -2 -1 -1 -1 0 1 2 3 3 1 -1 -1 -2 0 -2 -1 -1 0 1 3 4 3 1 -1 -2 -2 0 -1 -1 0 0 1 2 3 2 1 0 -1 -2 0 0 -1 -1 0 0 1 1 1 0 -1 -2 -2 0 0 -1 -1 0 0 1 1 1 0 -1 -2 -2 0 0 -1 -1 0 0 1 1 1 0 -1 -2 -2 0 0 -1 -1 0 0 0 0 0 -1 -1 -2 0 0 0 -2 -1 -1 0 0 0 0 -1 -2 -2 0 0 0 -2 -1 0 0 0 0 0 -1 -1 -2 0 0 0 0 0 0 0 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 -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 -1 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 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 1 1 0 0 0 0 0 0 0 0 -1 -1 0 0 0 1 1 0 0 -1 -1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 -1 0 0 0 0 1 2 2 1 0 0 -1 0 0 0 0 0 0 1 1 1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 1 3 5 4 2 0 -1 -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 0 0 0 -1 0 0 0 2 7 13 9 4 1 0 -1 0 0 0 0 0 1 1 2 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 1 2 9 19 13 4 1 0 -1 -1 -1 0 0 0 0 2 3 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 7 13 9 3 0 0 -1 -1 0 0 0 0 1 1 2 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 1 3 4 3 1 0 -1 -1 -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 0 0 0 1 1 1 1 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 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 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 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 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 41921 REFLECTION INTENSITIES INTEGRATED ****************************************************************************** PROCESSING OF IMAGES 136 ... 140 ****************************************************************************** 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 136 0 1.012 5281821 1 20186 1998 15 0.07152 0.38500 137 0 1.014 5280951 0 20067 2026 17 0.07196 0.36585 138 0 1.019 5292947 1 20070 1939 23 0.07073 0.34248 139 0 1.019 5290091 0 20059 2018 19 0.07127 0.35813 140 0 1.021 5286850 0 20101 2000 15 0.07025 0.33996 3713 OUT OF 3808 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 1.06 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.26 SPACE GROUP NUMBER 75 UNIT CELL PARAMETERS 74.345 74.345 110.388 90.000 90.000 90.000 REC. CELL PARAMETERS 0.013451 0.013451 0.009059 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS 58.113 -46.251 -3.296 COORDINATES OF UNIT CELL B-AXIS 29.610 41.084 -54.429 COORDINATES OF UNIT CELL C-AXIS 52.982 61.223 75.035 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION 0.004 0.040 0.009 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.256 LAB COORDINATES OF ROTATION AXIS 0.999988 -0.003747 0.003189 DIRECT BEAM COORDINATES (REC. ANGSTROEM) -0.002295 -0.000688 0.896191 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1229.74 1252.27 DETECTOR ORIGIN (PIXELS) AT 1232.71 1253.17 CRYSTAL TO DETECTOR DISTANCE (mm) 199.97 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 3712 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 1056 254 342 364 293 261 382 403 316 SIGMAB (degree) 0.067 0.077 0.075 0.073 0.072 0.072 0.070 0.069 0.072 SIGMAR (degree) 0.215 0.217 0.224 0.223 0.211 0.191 0.207 0.221 0.223 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 3712 STRONG REFLECTIONS ***** 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 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 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 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 0 0 0 0 0 0 0 0 0 0 1 1 2 2 1 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 0 0 0 0 0 -1 0 0 0 1 3 5 4 2 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 1 0 0 0 0 -1 -1 0 0 1 6 13 11 4 1 0 -1 -1 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 1 4 3 1 0 0 0 0 -1 0 0 0 2 8 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20 41 29 10 2 -1 -2 -3 -2 -1 -1 1 10 36 63 42 14 3 -1 -2 -3 -1 -1 0 1 6 22 39 27 10 2 -1 -2 -2 -1 -1 0 1 7 29 66 47 13 2 -1 -2 -2 -1 -1 0 2 13 51100 67 19 4 -1 -2 -3 -1 -1 0 1 8 31 61 42 14 3 -1 -2 -2 -1 -1 0 1 6 22 47 33 9 1 -1 -2 -2 -1 -1 -1 2 11 36 68 46 13 2 -1 -2 -3 -1 -1 0 1 7 24 43 29 9 2 -1 -2 -2 -1 -1 -1 0 3 8 13 10 4 0 -1 -2 -2 -2 -1 -1 1 5 12 19 14 5 0 -1 -3 -3 -1 -1 0 1 4 9 13 9 4 0 -1 -2 -2 -1 -1 -1 0 1 2 3 2 1 0 -1 -2 0 -1 -1 -1 0 1 3 4 3 1 -1 -2 -2 0 -1 -1 0 0 1 2 3 2 1 -1 -1 -2 0 0 -1 -1 0 0 1 1 1 0 -1 -2 -2 0 0 -1 -1 0 0 1 1 1 0 -1 -2 -2 0 0 -1 0 0 0 1 1 0 0 -1 -1 -2 0 0 -1 -1 -1 0 0 0 0 -1 -1 -2 0 0 0 -2 -1 -1 0 0 0 0 -1 -2 -2 0 0 0 -1 -1 0 0 0 0 0 -1 -1 -1 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 0 0 -1 0 0 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 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 -1 -1 0 0 0 0 0 0 0 -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 0 0 0 0 0 -1 -1 0 0 1 1 1 0 0 -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 -1 0 0 0 0 1 2 2 1 0 -1 -1 0 0 0 0 0 0 1 1 1 1 0 0 -1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 -1 0 0 0 1 3 5 4 2 0 -1 -1 -1 0 0 0 0 0 1 1 1 1 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 -1 0 0 0 2 6 13 9 4 1 0 -1 -1 0 0 0 0 1 1 2 2 1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 2 9 19 14 5 1 0 -1 -1 0 0 0 0 1 2 3 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 1 2 8 13 9 4 1 0 -1 -1 0 0 0 0 1 2 2 2 1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 2 3 5 4 1 0 0 -1 -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 0 0 0 1 1 1 1 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 0 0 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 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 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 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 0 0 0 0 0 42059 REFLECTION INTENSITIES INTEGRATED ****************************************************************************** PROCESSING OF IMAGES 141 ... 145 ****************************************************************************** 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 141 0 1.022 5278656 1 20007 2063 17 0.07185 0.33371 142 0 1.025 5281490 0 20128 1958 18 0.07204 0.35141 143 0 1.027 5279512 1 20081 2003 49 0.07124 0.30990 144 0 1.029 5280373 0 20043 2015 18 0.07131 0.34392 145 0 1.031 5281955 0 20067 1997 18 0.07195 0.34373 3725 OUT OF 3823 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 1.14 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.26 SPACE GROUP NUMBER 75 UNIT CELL PARAMETERS 74.353 74.353 110.367 90.000 90.000 90.000 REC. CELL PARAMETERS 0.013449 0.013449 0.009061 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS 58.117 -46.260 -3.289 COORDINATES OF UNIT CELL B-AXIS 29.624 41.086 -54.431 COORDINATES OF UNIT CELL C-AXIS 52.966 61.208 75.028 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION -0.003 0.041 0.016 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.256 LAB COORDINATES OF ROTATION AXIS 0.999988 -0.003747 0.003189 DIRECT BEAM COORDINATES (REC. ANGSTROEM) -0.002295 -0.000688 0.896191 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1229.74 1252.27 DETECTOR ORIGIN (PIXELS) AT 1232.71 1253.17 CRYSTAL TO DETECTOR DISTANCE (mm) 199.97 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 3724 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 1052 256 340 374 312 268 372 403 318 SIGMAB (degree) 0.068 0.077 0.076 0.075 0.074 0.074 0.072 0.070 0.074 SIGMAR (degree) 0.216 0.217 0.225 0.223 0.211 0.195 0.212 0.225 0.225 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 3724 STRONG REFLECTIONS ***** 0 0 0 0 0 0 0 0 0 -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 0 0 0 0 0 0 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 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 0 0 0 0 0 0 0 1 1 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 0 -1 0 0 0 0 1 2 2 1 0 -1 -1 0 0 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 0 0 0 1 3 5 5 2 1 0 -1 -1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 1 2 2 1 0 0 0 0 -1 0 0 1 1 5 14 12 4 1 0 -1 -1 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 1 1 4 4 1 0 0 0 0 -1 0 0 0 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-1 -1 0 1 5 19 42 33 12 3 -1 -2 -2 -2 -1 -1 2 11 36 65 47 17 4 -1 -2 -3 -1 -1 -1 1 6 21 40 30 11 3 -1 -2 -2 -1 -1 0 1 7 28 66 52 14 3 -1 -2 -2 -1 -1 -1 2 13 49100 73 21 4 -1 -3 -3 -1 -1 -1 1 8 29 60 45 15 3 -1 -2 -2 -1 -1 0 1 6 22 47 35 10 1 -1 -2 -2 -1 -1 -1 2 11 37 69 50 14 2 -1 -3 -3 -1 -1 -1 1 8 24 43 32 10 2 -1 -2 -2 -1 -1 0 0 3 8 14 10 4 0 -1 -2 -2 -1 -1 -1 1 5 13 21 15 6 1 -2 -3 -2 -1 -1 0 1 4 10 14 10 4 1 -1 -2 -2 -1 -1 -1 0 1 2 3 3 1 0 -1 -2 0 -2 -1 -1 0 2 4 5 4 2 0 -2 -3 0 -1 -1 0 0 1 3 4 3 1 0 -1 -2 0 0 -1 -1 0 0 1 1 1 0 -1 -2 -2 0 0 -1 -1 0 1 1 1 1 0 -1 -2 -2 0 0 -1 -1 0 0 1 1 1 0 -1 -2 -2 0 0 -1 -1 0 0 0 0 0 -1 -2 -2 0 0 0 -1 -1 -1 0 0 0 0 -1 -2 -2 0 0 0 -1 0 0 0 0 0 0 -1 -1 -2 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 0 0 -1 0 0 0 -1 -2 -2 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 -1 0 0 0 0 0 0 0 0 0 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 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 0 0 0 -1 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 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 1 2 2 2 1 0 -1 -1 0 0 0 0 0 0 1 1 1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 1 4 6 5 2 0 -1 -1 -1 0 0 0 0 1 1 1 1 1 0 0 -1 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 -1 -1 0 2 6 13 10 4 1 0 -1 -1 0 0 0 0 1 2 2 2 1 0 0 -1 -1 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 1 3 9 18 15 5 1 0 -1 -1 0 0 0 0 1 2 3 3 1 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 -1 -1 0 1 3 8 14 11 4 1 0 -1 -1 0 0 0 0 1 2 3 2 1 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 1 4 5 4 2 0 -1 -1 -1 0 0 0 0 1 1 2 1 1 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 -1 0 0 0 1 1 2 1 1 0 -1 -1 0 0 0 0 0 0 1 1 0 0 0 0 -1 0 0 0 0 0 0 1 0 0 0 0 0 0 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 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 41893 REFLECTION INTENSITIES INTEGRATED ****************************************************************************** PROCESSING OF IMAGES 146 ... 150 ****************************************************************************** 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 146 0 1.033 5282263 1 20073 1992 12 0.07250 0.36468 147 0 1.032 5285198 0 20050 1946 15 0.07100 0.33385 148 0 1.033 5285649 0 20032 1951 10 0.07031 0.35152 149 0 1.033 5287722 0 20132 1923 22 0.07124 0.34761 150 0 1.034 5293488 0 20133 1898 21 0.07129 0.35666 3649 OUT OF 3786 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 1.19 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.27 SPACE GROUP NUMBER 75 UNIT CELL PARAMETERS 74.360 74.360 110.338 90.000 90.000 90.000 REC. CELL PARAMETERS 0.013448 0.013448 0.009063 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS 58.117 -46.270 -3.289 COORDINATES OF UNIT CELL B-AXIS 29.627 41.083 -54.441 COORDINATES OF UNIT CELL C-AXIS 52.963 61.192 75.000 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION -0.002 0.037 0.019 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.256 LAB COORDINATES OF ROTATION AXIS 0.999988 -0.003747 0.003189 DIRECT BEAM COORDINATES (REC. ANGSTROEM) -0.002295 -0.000688 0.896191 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1229.74 1252.27 DETECTOR ORIGIN (PIXELS) AT 1232.71 1253.17 CRYSTAL TO DETECTOR DISTANCE (mm) 199.97 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 3649 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 1039 254 326 351 313 268 359 389 310 SIGMAB (degree) 0.069 0.080 0.077 0.075 0.075 0.075 0.073 0.071 0.075 SIGMAR (degree) 0.216 0.216 0.223 0.222 0.210 0.193 0.212 0.225 0.224 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 3649 STRONG REFLECTIONS ***** 0 0 0 1 1 1 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 -1 0 0 0 0 0 0 0 -1 0 0 0 -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 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 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 -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 2 2 1 0 -1 -1 0 0 0 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 0 0 0 1 3 6 5 2 0 -1 -1 -1 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 1 3 3 1 0 0 0 -1 0 0 0 0 1 5 13 12 5 1 -1 -1 -1 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 1 4 4 1 0 0 0 -1 0 0 0 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1 4 18 42 36 13 3 -1 -2 -2 -1 -1 -1 2 10 34 65 51 18 4 -1 -2 -3 -1 -1 -1 1 6 20 39 32 12 3 -1 -2 -2 -1 -1 0 1 7 26 66 57 17 3 -1 -2 -2 -2 -1 -1 2 14 47100 80 24 4 -1 -2 -3 -1 -1 -1 2 9 28 60 49 16 3 -1 -2 -2 -1 -1 0 1 7 24 51 39 11 2 -1 -2 -2 -1 -1 0 2 13 39 74 55 16 2 -1 -3 -3 -1 -1 0 2 9 25 46 35 11 2 -1 -2 -2 -1 -1 0 0 3 10 16 11 4 0 -1 -2 -2 -1 -1 -1 1 6 16 24 17 6 0 -2 -3 -3 -1 -1 0 1 5 11 16 12 5 0 -1 -2 -2 -2 -1 -1 0 1 3 4 3 1 0 -1 -2 0 -2 -1 -1 0 2 4 5 4 1 -1 -2 -3 0 -2 -1 0 0 2 3 4 3 1 0 -1 -2 0 0 -1 -1 0 0 1 1 1 0 -1 -1 -2 0 0 -1 -1 0 0 1 1 1 -1 -1 -2 -2 0 0 -1 -1 0 0 1 1 0 0 -1 -2 -2 0 0 -1 -1 -1 0 0 0 0 -1 -1 -2 0 0 0 -1 -1 -1 0 0 0 0 -1 -2 -2 0 0 0 -1 -1 0 0 0 0 0 0 -1 -2 0 0 0 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 0 -1 0 0 0 0 -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 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 0 1 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 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 1 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 0 0 0 0 -1 -1 0 0 1 2 2 2 1 0 -1 -1 0 -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 -1 -1 0 0 1 3 6 5 3 0 -1 -1 -1 0 0 0 0 0 1 1 1 1 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 -1 0 0 0 2 6 12 11 4 1 -1 -1 -1 0 0 0 0 1 1 2 2 1 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 -1 -1 0 1 3 8 19 16 5 1 -1 -1 -1 0 0 0 0 1 2 3 3 1 0 0 0 -1 0 0 0 0 0 1 1 1 0 0 0 0 0 -1 0 0 1 3 8 15 12 4 1 -1 -1 -1 0 0 0 0 1 2 3 2 1 0 0 0 -1 0 0 0 0 0 0 1 0 0 0 0 0 0 -1 0 0 0 2 4 6 5 2 0 -1 -1 -1 0 0 0 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 -1 0 0 0 1 2 2 1 1 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 0 0 0 0 -1 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 0 0 0 1 0 0 0 0 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 41987 REFLECTION INTENSITIES INTEGRATED ****************************************************************************** PROCESSING OF IMAGES 151 ... 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 151 0 1.033 5296302 0 20018 1889 105 0.07047 0.26212 152 0 1.033 5297600 1 20040 1939 71 0.07132 0.26195 153 0 1.031 5294873 0 20062 2017 27 0.06921 0.31998 154 0 1.031 5296832 0 20087 1966 25 0.07078 0.31323 155 0 1.028 5299249 0 20078 1897 23 0.06978 0.32186 3696 OUT OF 3912 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 1.25 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.24 SPACE GROUP NUMBER 75 UNIT CELL PARAMETERS 74.353 74.353 110.309 90.000 90.000 90.000 REC. CELL PARAMETERS 0.013449 0.013449 0.009065 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS 58.106 -46.272 -3.291 COORDINATES OF UNIT CELL B-AXIS 29.615 41.062 -54.453 COORDINATES OF UNIT CELL C-AXIS 52.973 61.190 74.952 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION 0.014 0.031 0.022 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.256 LAB COORDINATES OF ROTATION AXIS 0.999988 -0.003747 0.003189 DIRECT BEAM COORDINATES (REC. ANGSTROEM) -0.002295 -0.000688 0.896191 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1229.74 1252.27 DETECTOR ORIGIN (PIXELS) AT 1232.71 1253.17 CRYSTAL TO DETECTOR DISTANCE (mm) 199.97 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 3695 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 1054 273 319 325 303 270 369 409 338 SIGMAB (degree) 0.071 0.081 0.078 0.075 0.075 0.076 0.073 0.073 0.077 SIGMAR (degree) 0.212 0.214 0.223 0.222 0.208 0.190 0.209 0.223 0.220 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 3695 STRONG REFLECTIONS ***** 0 0 0 1 0 1 0 0 0 -1 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 -1 -1 0 0 0 0 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 0 -1 0 0 0 0 1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 -1 -1 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 -1 0 0 0 1 2 2 2 1 0 -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 0 0 0 0 0 -1 -1 0 1 3 6 6 3 1 0 -1 -1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 2 3 1 0 0 0 0 -1 -1 0 0 2 5 13 13 5 1 0 -1 -1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 2 4 4 1 0 0 0 0 -1 0 0 0 2 8 22 20 6 1 0 -1 -1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 -1 0 0 0 2 3 3 1 0 0 0 0 0 0 0 0 2 8 18 14 4 0 0 -1 -1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 1 4 6 5 2 0 0 -1 -1 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 2 1 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 0 0 0 0 0 0 1 1 0 0 0 -1 -1 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 0 0 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 0 0 0 -1 0 0 0 0 0 0 0 0 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 -1 -1 0 -1 -1 -1 0 0 0 0 0 0 -1 0 0 -1 -1 -1 -1 0 0 0 0 -1 -1 -1 0 0 1 0 -1 -1 -2 0 0 0 -2 -1 -1 0 0 1 0 -1 -2 -2 0 0 0 -2 -1 -1 0 0 1 0 0 -1 -1 0 0 0 -1 -1 -1 0 2 2 2 0 -1 -2 -2 0 0 -2 -1 -1 1 3 3 3 1 -1 -2 -2 0 0 -1 -1 -1 1 2 2 2 1 -1 -1 -2 0 -2 -1 -1 0 2 5 7 6 3 0 -1 -2 0 -2 -1 -1 0 4 8 10 8 3 0 -2 -2 0 -1 -1 -1 0 2 5 7 5 2 0 -1 -2 0 -1 -1 -1 0 4 11 19 16 7 2 -1 -2 -2 -2 -2 -1 1 8 21 30 22 9 2 -1 -3 -3 -1 -1 -1 1 5 13 19 14 6 1 -1 -2 -2 -1 -1 -1 1 5 19 42 38 13 3 -1 -2 -2 -2 -2 -1 2 13 36 65 53 18 3 -1 -3 -3 -1 -1 -1 1 7 21 39 33 12 2 -1 -2 -2 -1 -1 0 1 8 28 67 58 17 3 -1 -2 -2 -2 -2 0 3 17 49100 82 23 3 -1 -3 -3 -2 -1 0 2 11 28 58 50 15 2 -1 -2 -2 -1 -1 -1 1 8 26 54 41 11 1 -1 -2 -2 -2 -2 -1 3 16 43 80 59 16 2 -1 -2 -3 -2 -1 0 3 11 27 49 37 11 1 -1 -2 -2 -1 -1 -1 1 4 11 18 13 4 0 -1 -2 -2 -2 -2 -1 1 8 19 28 19 6 0 -2 -3 -2 -1 -1 -1 1 6 14 19 13 5 0 -1 -2 -2 -1 -1 -1 0 1 3 4 3 1 0 -2 -2 0 -2 -2 -1 0 2 5 6 4 1 -1 -2 -3 0 -1 -1 -1 0 2 4 5 3 1 -1 -2 -2 0 0 -1 -1 0 0 1 1 1 0 -1 -2 -2 0 0 -1 -1 0 0 1 2 1 0 -1 -2 -3 0 0 -1 -1 0 0 1 1 1 0 -1 -2 -2 0 0 -1 -1 -1 0 0 0 0 -1 -1 -2 0 0 0 -1 -1 -1 0 0 0 0 -1 -2 -2 0 0 0 0 -1 0 0 1 0 0 -1 -1 -2 0 0 0 0 0 -1 0 0 0 -1 -1 -2 0 0 0 0 0 0 -1 0 0 0 -1 -2 -2 0 0 0 0 0 0 0 1 0 0 -1 -1 -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 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 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 0 0 1 1 1 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 0 -1 0 -1 0 0 2 2 2 1 0 0 -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 4 6 5 2 0 -1 -1 -1 0 0 0 0 0 1 2 1 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 -1 0 0 0 2 6 12 11 4 1 0 -1 -1 0 0 0 0 1 1 2 2 1 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 -1 0 1 3 8 18 16 5 1 -1 -1 -1 0 0 0 0 1 1 3 3 1 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 -1 0 0 1 3 8 16 12 4 0 -1 -1 -1 0 0 0 1 1 2 3 2 1 0 0 0 -1 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 1 2 5 7 5 2 0 -1 -1 -1 0 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 -1 0 0 0 1 2 2 2 1 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 0 0 0 0 0 -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 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 41878 REFLECTION INTENSITIES INTEGRATED ****************************************************************************** PROCESSING OF IMAGES 156 ... 160 ****************************************************************************** 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 1.027 5305560 0 20121 1885 47 0.07194 0.29142 157 0 1.025 5296782 1 20028 1967 48 0.07024 0.29964 158 0 1.023 5296672 1 20059 1946 36 0.06938 0.32082 159 0 1.022 5296531 0 20079 1880 106 0.07249 0.25023 160 0 1.019 5293637 0 20108 1916 65 0.07120 0.27728 3580 OUT OF 3828 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 1.33 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.27 SPACE GROUP NUMBER 75 UNIT CELL PARAMETERS 74.355 74.355 110.266 90.000 90.000 90.000 REC. CELL PARAMETERS 0.013449 0.013449 0.009069 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS 58.104 -46.278 -3.297 COORDINATES OF UNIT CELL B-AXIS 29.618 41.067 -54.451 COORDINATES OF UNIT CELL C-AXIS 52.958 61.153 74.928 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION 0.006 0.025 0.021 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.256 LAB COORDINATES OF ROTATION AXIS 0.999988 -0.003747 0.003189 DIRECT BEAM COORDINATES (REC. ANGSTROEM) -0.002295 -0.000688 0.896191 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1229.74 1252.27 DETECTOR ORIGIN (PIXELS) AT 1232.71 1253.17 CRYSTAL TO DETECTOR DISTANCE (mm) 199.97 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 3579 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 1029 253 307 311 289 268 360 395 327 SIGMAB (degree) 0.073 0.083 0.079 0.076 0.076 0.078 0.075 0.074 0.077 SIGMAR (degree) 0.212 0.213 0.219 0.218 0.207 0.193 0.211 0.222 0.216 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 3579 STRONG REFLECTIONS ***** 0 0 0 0 0 0 1 1 1 -1 0 0 0 0 0 0 0 1 1 1 1 0 -1 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 0 0 0 0 0 0 0 0 0 -1 -1 0 0 0 1 0 0 0 -1 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 -1 0 0 -1 0 0 0 1 1 1 0 0 -1 -1 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 -1 0 0 0 0 1 1 0 0 0 0 0 -1 -1 0 0 1 2 3 3 2 0 -1 -1 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 1 1 2 1 1 0 0 0 0 0 -1 0 1 1 4 7 7 3 1 -1 -1 -1 0 0 0 0 0 0 0 1 0 0 0 0 0 -1 0 0 0 1 1 3 3 1 0 0 0 0 -1 -1 0 0 2 6 14 15 6 1 -1 -1 -1 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 1 2 4 4 2 0 0 0 0 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-1 -1 -1 1 5 20 44 42 15 3 -1 -2 -2 -2 -2 -1 2 12 37 67 57 20 4 -1 -3 -3 -1 -1 -1 1 7 21 39 34 12 2 -1 -2 -2 -1 -1 0 1 8 27 67 61 18 2 -1 -2 -3 -2 -2 -1 4 16 48100 86 25 4 -1 -3 -4 -1 -1 0 2 10 28 58 51 15 2 -1 -2 -3 -1 -1 0 2 9 27 55 42 11 1 -1 -2 -3 -2 -2 -1 4 18 45 81 60 16 2 -1 -3 -3 -2 -1 0 3 12 29 50 37 10 1 -1 -2 -3 -1 -1 -1 1 5 13 19 13 4 0 -1 -2 -2 -2 -1 -1 2 10 22 30 19 6 0 -2 -3 -3 -1 -1 0 2 8 15 20 13 4 0 -1 -2 -3 -1 -1 -1 0 2 4 4 3 1 0 -2 -2 0 -2 -2 -1 1 3 6 6 4 1 -1 -2 -3 0 -1 -1 -1 1 3 4 5 3 1 0 -2 -2 0 0 -1 -1 0 0 1 1 1 0 -1 -2 -2 0 0 -2 -1 0 1 1 1 1 0 -1 -2 -3 0 0 -1 -1 0 1 1 1 1 0 -1 -2 -2 0 0 -1 -1 0 0 0 0 0 -1 -2 -2 0 0 0 -2 -1 0 0 1 0 0 -1 -2 -3 0 0 0 -1 0 0 0 1 1 0 0 -1 -2 0 0 0 0 0 -1 0 0 0 0 -1 -2 0 0 0 0 0 0 0 0 0 0 0 -1 -3 0 0 0 0 0 0 0 0 1 0 0 0 -2 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 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 1 0 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 -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 0 0 0 0 -1 -1 0 0 1 2 3 2 1 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 0 0 0 0 -1 0 0 1 2 4 6 5 2 1 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 0 0 0 0 0 0 1 2 6 12 11 4 1 -1 -1 -1 0 0 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 0 1 3 8 18 16 5 1 -1 -1 -1 0 0 0 0 1 1 3 3 1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 1 4 9 16 12 3 0 -1 -1 -2 0 0 1 1 1 2 3 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 1 3 5 7 5 2 0 -1 -1 -1 0 0 0 0 1 1 1 1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 1 2 2 2 1 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 0 0 0 0 0 0 0 1 1 1 1 0 0 -1 -1 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 0 0 -1 0 0 1 1 1 0 0 -1 -1 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 41917 REFLECTION INTENSITIES INTEGRATED ****************************************************************************** PROCESSING OF IMAGES 161 ... 165 ****************************************************************************** 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 161 0 1.017 5291110 1 19966 1913 28 0.06993 0.32227 162 0 1.017 5293735 0 20056 1898 80 0.07148 0.27735 163 0 1.017 5297307 0 20095 1904 125 0.07269 0.24296 164 0 1.014 5298837 1 19984 1895 37 0.07331 0.32311 165 0 1.013 5299394 0 20009 1891 116 0.07234 0.24243 3628 OUT OF 3802 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 1.37 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.27 SPACE GROUP NUMBER 75 UNIT CELL PARAMETERS 74.344 74.344 110.214 90.000 90.000 90.000 REC. CELL PARAMETERS 0.013451 0.013451 0.009073 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS 58.090 -46.279 -3.299 COORDINATES OF UNIT CELL B-AXIS 29.622 41.062 -54.438 COORDINATES OF UNIT CELL C-AXIS 52.939 61.109 74.901 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION -0.003 0.018 0.025 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.256 LAB COORDINATES OF ROTATION AXIS 0.999988 -0.003747 0.003189 DIRECT BEAM COORDINATES (REC. ANGSTROEM) -0.002295 -0.000688 0.896191 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1229.74 1252.27 DETECTOR ORIGIN (PIXELS) AT 1232.71 1253.17 CRYSTAL TO DETECTOR DISTANCE (mm) 199.97 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 3627 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 1038 224 307 353 314 266 355 411 312 SIGMAB (degree) 0.074 0.083 0.080 0.078 0.077 0.080 0.076 0.075 0.077 SIGMAR (degree) 0.212 0.215 0.220 0.220 0.210 0.194 0.212 0.222 0.218 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 3627 STRONG REFLECTIONS ***** 0 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 -1 0 0 0 1 0 -1 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 0 0 -1 -1 0 0 0 1 1 0 0 -1 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 -1 -1 0 1 1 1 1 1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 1 1 1 1 0 0 0 0 -1 -1 0 0 1 2 3 3 2 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 1 2 2 1 0 0 0 -1 -1 -1 0 0 1 4 8 8 4 1 0 -1 -1 0 0 0 0 0 0 1 1 0 0 0 0 -1 -1 0 0 0 1 1 3 4 2 0 0 0 -1 -1 -1 -1 0 2 6 15 16 7 2 0 -1 -1 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 1 2 4 4 1 0 0 0 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-2 -2 -1 -1 1 6 21 46 45 17 4 -1 -2 -2 -2 -2 -1 3 13 37 68 61 22 4 -1 -3 -3 -2 -1 0 2 7 21 40 36 13 2 -1 -2 -2 -1 -1 -1 1 7 28 68 62 19 3 -1 -2 -2 -2 -2 0 3 16 48100 86 25 4 -1 -3 -3 -2 -1 0 2 10 28 58 51 15 2 -1 -2 -2 -2 -1 0 2 8 29 57 43 11 2 -1 -2 -2 -2 -2 0 4 18 48 84 60 16 2 -2 -3 -3 -2 -2 0 3 13 31 52 38 10 1 -1 -2 -3 -1 -1 -1 1 6 15 22 13 3 0 -1 -2 -2 -2 -2 0 3 11 25 33 19 5 0 -2 -3 -3 -1 -1 0 2 9 17 23 13 4 0 -2 -2 -2 -1 -1 -1 0 2 5 5 3 1 -1 -2 -2 0 -2 -1 -1 1 4 7 7 4 1 -1 -2 -3 0 -2 -1 0 1 3 5 5 3 1 -1 -2 -3 0 0 -1 -1 0 1 1 1 1 0 -1 -2 -2 0 0 -1 -1 0 1 2 2 1 0 -2 -3 -3 0 0 0 0 0 1 2 2 1 0 -1 -2 -3 0 0 -1 -1 0 0 0 0 0 -1 -2 -2 0 0 0 -1 -1 0 0 1 1 0 -1 -2 -3 0 0 0 1 0 0 1 1 1 1 0 -1 -2 0 0 0 0 0 -1 0 0 0 -1 -2 -2 0 0 0 0 0 0 0 0 1 0 -1 -2 -2 0 0 0 0 0 0 0 1 1 1 1 -1 -2 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 0 0 0 0 0 0 0 -1 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 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 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 0 0 0 0 0 0 -1 -1 0 0 1 2 3 2 1 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 0 -1 0 0 0 2 4 7 6 3 1 0 0 -1 -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 -1 0 0 1 2 6 12 12 4 1 0 -1 -1 0 0 0 0 1 1 2 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 1 2 8 18 16 5 1 0 -1 -1 0 0 0 1 1 1 3 3 1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 1 4 9 17 12 3 0 -1 -1 -2 -1 0 0 0 1 2 3 2 1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 1 3 6 8 5 2 0 -1 -1 -1 0 0 0 0 1 2 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 1 2 2 1 1 0 -1 -1 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 1 1 1 1 0 0 -1 -1 0 0 0 0 0 1 0 0 1 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 -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 0 1 1 1 0 -1 -1 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 41821 REFLECTION INTENSITIES INTEGRATED ****************************************************************************** PROCESSING OF IMAGES 166 ... 170 ****************************************************************************** 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 166 0 1.011 5298126 0 19980 1873 33 0.07244 0.32106 167 0 1.009 5298544 2 20019 1863 55 0.07260 0.28817 168 0 1.007 5299591 0 20094 1889 24 0.07317 0.36301 169 0 1.004 5300038 0 20003 1838 112 0.07376 0.24674 170 0 1.001 5303139 0 20090 1876 45 0.07335 0.29940 3621 OUT OF 3739 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 1.38 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.27 SPACE GROUP NUMBER 75 UNIT CELL PARAMETERS 74.301 74.301 110.159 90.000 90.000 90.000 REC. CELL PARAMETERS 0.013459 0.013459 0.009078 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS 58.038 -46.273 -3.314 COORDINATES OF UNIT CELL B-AXIS 29.609 41.034 -54.408 COORDINATES OF UNIT CELL C-AXIS 52.950 61.052 74.860 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION -0.001 -0.005 0.028 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.256 LAB COORDINATES OF ROTATION AXIS 0.999988 -0.003747 0.003189 DIRECT BEAM COORDINATES (REC. ANGSTROEM) -0.002295 -0.000688 0.896191 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1229.74 1252.27 DETECTOR ORIGIN (PIXELS) AT 1232.71 1253.17 CRYSTAL TO DETECTOR DISTANCE (mm) 199.97 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 3619 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 1044 213 305 370 328 266 353 406 302 SIGMAB (degree) 0.076 0.085 0.082 0.080 0.078 0.081 0.078 0.076 0.078 SIGMAR (degree) 0.212 0.215 0.222 0.223 0.214 0.196 0.210 0.221 0.218 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 3619 STRONG REFLECTIONS ***** 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 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 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 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 0 0 0 0 1 1 0 0 0 0 0 0 -1 -1 0 1 1 2 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 1 1 1 0 0 0 0 -1 -1 -1 0 1 3 4 3 2 0 0 -1 0 0 0 0 0 0 1 1 0 0 0 0 0 1 0 0 0 0 0 1 2 2 1 0 0 0 0 -1 -1 0 0 2 5 8 7 3 0 0 -1 -1 0 0 0 0 1 1 1 1 0 0 0 0 0 0 0 0 0 1 2 3 3 1 0 0 0 0 -1 0 0 0 2 8 16 14 5 1 0 -1 -1 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 1 2 4 4 1 0 0 -1 -1 -1 0 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-1 -1 1 9 26 48 41 14 2 -1 -2 -3 -3 -2 -1 4 18 44 69 54 17 3 -1 -3 -3 -2 -2 0 3 11 26 41 32 10 2 -1 -2 -2 -2 -1 0 2 10 34 69 54 14 2 -1 -2 -3 -2 -2 0 5 20 55100 75 18 2 -1 -3 -3 -2 -1 0 3 12 32 60 45 11 1 -1 -2 -2 -2 -1 0 3 11 34 60 38 9 1 -1 -2 -2 -2 -2 0 6 22 55 88 53 11 1 -2 -3 -3 -2 -1 0 4 14 34 55 33 7 0 -1 -2 -3 -1 -1 0 2 8 20 26 13 3 0 -2 -2 -2 -2 -2 0 4 15 33 39 18 4 0 -2 -3 -3 -2 -1 0 4 11 22 26 12 2 0 -1 -2 -2 -1 -1 -1 1 3 6 6 3 0 -1 -2 -2 0 -1 -2 -1 2 6 10 9 5 1 -1 -2 -3 0 -1 -1 0 2 5 7 7 3 1 -1 -2 -2 0 0 -1 -1 0 1 1 2 1 0 -1 -2 -2 0 0 -1 -1 0 1 2 2 1 -1 -2 -3 -3 0 0 -1 0 1 1 2 2 1 0 -2 -2 -2 0 0 -1 -1 0 0 0 0 0 -1 -2 -2 0 0 0 -1 0 0 1 1 0 0 -1 -2 -2 0 0 0 0 1 1 1 2 2 1 -1 -2 -2 0 0 0 0 0 0 0 0 0 -1 -2 -2 0 0 0 0 0 0 0 1 0 0 -1 -3 -2 0 0 0 0 0 0 1 2 1 1 1 -1 -2 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 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 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 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 0 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 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 1 2 5 7 5 2 0 0 -1 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 -1 -1 0 1 3 7 12 11 4 1 0 -1 -1 0 0 0 0 1 1 2 2 1 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 -1 -1 0 1 3 9 18 15 4 1 0 -1 -1 0 0 0 0 1 2 3 3 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 -1 -1 0 1 4 11 18 11 3 0 0 -1 -1 0 0 0 0 1 2 3 2 1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 1 4 7 9 5 1 0 0 -1 -1 0 0 0 0 1 2 2 1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 3 1 0 0 -1 -1 0 0 0 0 0 1 1 1 1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 2 1 0 -1 -1 -1 0 0 0 0 0 1 1 1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 2 1 0 -1 -1 0 0 0 0 0 0 0 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 1 0 -1 0 0 0 0 0 0 0 0 0 1 1 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 41798 REFLECTION INTENSITIES INTEGRATED ****************************************************************************** PROCESSING OF IMAGES 171 ... 175 ****************************************************************************** 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 171 0 0.998 5307869 1 19881 1860 28 0.07124 0.34157 172 0 0.996 5310045 0 19960 1829 20 0.07135 0.34440 173 0 0.993 5318477 0 19913 1800 33 0.07012 0.31283 174 0 0.988 5316362 0 19921 1877 156 0.07105 0.21850 175 0 0.990 5322244 1 19999 1858 54 0.06976 0.29531 3574 OUT OF 3722 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 1.42 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.26 SPACE GROUP NUMBER 75 UNIT CELL PARAMETERS 74.262 74.262 110.067 90.000 90.000 90.000 REC. CELL PARAMETERS 0.013466 0.013466 0.009085 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS 57.995 -46.265 -3.315 COORDINATES OF UNIT CELL B-AXIS 29.601 41.002 -54.382 COORDINATES OF UNIT CELL C-AXIS 52.928 60.988 74.792 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION -0.001 -0.019 0.036 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.256 LAB COORDINATES OF ROTATION AXIS 0.999988 -0.003747 0.003189 DIRECT BEAM COORDINATES (REC. ANGSTROEM) -0.002295 -0.000688 0.896191 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1229.74 1252.27 DETECTOR ORIGIN (PIXELS) AT 1232.71 1253.17 CRYSTAL TO DETECTOR DISTANCE (mm) 199.97 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 3574 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 1039 194 299 380 334 254 347 399 280 SIGMAB (degree) 0.077 0.086 0.084 0.081 0.079 0.081 0.080 0.077 0.078 SIGMAR (degree) 0.210 0.210 0.220 0.218 0.208 0.196 0.212 0.218 0.212 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 3574 STRONG REFLECTIONS ***** 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 0 -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 -1 0 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 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 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 1 1 1 0 0 0 0 0 -1 -1 0 1 3 4 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 1 1 2 1 1 0 0 0 1 -1 0 0 0 2 6 9 7 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 3 1 0 0 0 0 -1 -1 0 0 3 9 17 13 4 0 0 -1 -1 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 1 2 4 3 1 0 0 0 0 -1 0 0 1 4 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180 ****************************************************************************** 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 176 0 0.985 5317274 1 19946 1814 27 0.07118 0.32944 177 0 0.982 5324116 0 19943 1806 28 0.07190 0.33566 178 0 0.980 5324312 1 19904 1808 20 0.07039 0.33287 179 0 0.976 5325125 1 19903 1726 16 0.07231 0.33730 180 0 0.984 5325826 0 19888 1784 20 0.07102 0.34429 3474 OUT OF 3609 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 1.44 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.26 SPACE GROUP NUMBER 75 UNIT CELL PARAMETERS 74.243 74.243 110.036 90.000 90.000 90.000 REC. CELL PARAMETERS 0.013469 0.013469 0.009088 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS 57.968 -46.268 -3.318 COORDINATES OF UNIT CELL B-AXIS 29.606 40.991 -54.363 COORDINATES OF UNIT CELL C-AXIS 52.927 60.948 74.780 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION -0.008 -0.031 0.043 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.256 LAB COORDINATES OF ROTATION AXIS 0.999988 -0.003747 0.003189 DIRECT BEAM COORDINATES (REC. ANGSTROEM) -0.002295 -0.000688 0.896191 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1229.74 1252.27 DETECTOR ORIGIN (PIXELS) AT 1232.71 1253.17 CRYSTAL TO DETECTOR DISTANCE (mm) 199.97 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 3472 REFLECTION PROFILES AT 9 POSITIONS ON THE DETECTOR SURFACE. 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0 0 0 0 0 0 0 5 12 22 15 5 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3 4 3 2 0 0 0 0 0 0 0 2 5 10 16 11 5 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3 3 0 0 0 0 0 0 0 0 0 0 5 6 7 6 5 2 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 3 3 3 3 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 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 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 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3 10 14 11 0 0 0 0 0 0 0 0 0 3 7 10 7 0 0 0 0 0 0 0 0 0 0 4 4 3 0 0 0 0 0 0 0 0 0 5 9 12 10 6 0 0 0 0 0 0 0 0 5 9 11 8 4 0 0 0 0 0 0 0 0 3 5 6 5 0 0 0 0 0 0 0 0 0 5 14 21 15 7 0 0 0 0 0 0 0 2 8 19 25 17 7 2 0 0 0 0 0 0 0 5 11 15 10 4 0 0 0 0 0 0 0 3 10 27 45 31 10 5 0 0 0 0 0 0 6 18 43 62 40 13 5 0 0 0 0 0 0 5 12 27 38 24 8 5 0 0 0 0 0 0 5 16 40 66 44 13 6 0 0 0 0 0 0 10 27 66100 61 18 7 2 0 0 0 0 0 8 20 45 65 40 13 6 0 0 0 0 0 0 5 15 32 50 32 11 6 0 0 0 0 0 0 9 23 55 79 49 17 8 0 0 0 0 0 0 8 18 41 56 35 13 6 0 0 0 0 0 0 5 8 15 21 15 9 6 0 0 0 0 0 0 5 12 27 36 25 12 6 0 0 0 0 0 0 5 11 22 29 20 12 5 0 0 0 0 0 0 3 5 6 8 7 6 2 0 0 0 0 0 0 5 7 10 13 12 9 3 0 0 0 0 0 0 4 7 10 13 10 8 3 0 0 0 0 0 0 0 3 2 2 3 0 0 0 0 0 0 0 0 0 3 4 4 5 3 0 0 0 0 0 0 0 0 2 5 6 6 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 0 0 0 0 0 0 0 0 0 0 0 0 2 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 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 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 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 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 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 0 0 0 0 0 0 0 0 0 0 2 4 5 4 2 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 0 5 10 13 9 4 0 0 0 0 0 0 0 0 0 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4 8 16 23 14 5 3 0 0 0 0 0 0 0 3 4 4 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5 9 16 21 14 7 3 0 0 0 0 0 0 0 4 4 4 4 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4 7 10 12 9 7 2 0 0 0 0 0 0 0 0 5 4 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6 8 7 8 5 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 0 0 0 8 6 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 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 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 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 0.063 0.065 0.065 0.066 0.066 0.070 0.075 0.073 0.070 2 0.064 0.067 0.065 0.064 0.065 0.072 0.078 0.075 0.071 3 0.064 0.067 0.065 0.063 0.063 0.072 0.080 0.077 0.072 4 0.063 0.066 0.061 0.061 0.062 0.072 0.080 0.077 0.073 5 0.063 0.065 0.061 0.059 0.061 0.072 0.080 0.077 0.073 6 0.062 0.064 0.059 0.059 0.062 0.071 0.078 0.075 0.072 7 0.061 0.064 0.058 0.059 0.062 0.070 0.076 0.074 0.072 8 0.060 0.062 0.055 0.058 0.062 0.068 0.074 0.071 0.071 9 0.058 0.063 0.055 0.058 0.061 0.065 0.070 0.071 0.073 10 0.056 0.063 0.053 0.056 0.059 0.062 0.068 0.070 0.073 11 0.054 0.060 0.051 0.055 0.057 0.060 0.065 0.067 0.069 12 0.052 0.057 0.050 0.053 0.055 0.057 0.062 0.064 0.065 13 0.050 0.054 0.048 0.052 0.053 0.055 0.057 0.060 0.062 14 0.048 0.053 0.047 0.049 0.052 0.054 0.055 0.056 0.058 15 0.046 0.052 0.047 0.048 0.051 0.053 0.052 0.052 0.055 16 0.044 0.051 0.047 0.046 0.050 0.051 0.049 0.050 0.052 17 0.043 0.050 0.047 0.045 0.050 0.050 0.047 0.048 0.050 18 0.042 0.050 0.047 0.045 0.048 0.047 0.046 0.047 0.049 19 0.041 0.050 0.047 0.045 0.046 0.046 0.044 0.046 0.049 20 0.041 0.050 0.047 0.043 0.045 0.046 0.044 0.046 0.049 21 0.041 0.050 0.048 0.044 0.044 0.046 0.045 0.045 0.048 22 0.041 0.051 0.049 0.046 0.046 0.047 0.045 0.046 0.049 23 0.042 0.051 0.050 0.047 0.046 0.047 0.045 0.045 0.049 24 0.043 0.052 0.051 0.048 0.048 0.048 0.046 0.045 0.049 25 0.044 0.054 0.054 0.051 0.049 0.048 0.046 0.047 0.051 26 0.045 0.054 0.055 0.053 0.050 0.050 0.048 0.047 0.050 27 0.046 0.055 0.056 0.054 0.051 0.051 0.049 0.048 0.051 28 0.047 0.057 0.059 0.055 0.052 0.051 0.050 0.049 0.052 29 0.049 0.058 0.060 0.057 0.053 0.053 0.052 0.050 0.053 30 0.049 0.061 0.061 0.057 0.054 0.053 0.052 0.051 0.054 31 0.050 0.063 0.062 0.058 0.055 0.053 0.053 0.052 0.057 32 0.051 0.064 0.065 0.059 0.056 0.055 0.054 0.053 0.058 33 0.052 0.065 0.066 0.061 0.056 0.057 0.056 0.054 0.058 34 0.053 0.069 0.067 0.060 0.057 0.059 0.057 0.055 0.062 35 0.055 0.072 0.070 0.060 0.058 0.063 0.058 0.056 0.064 36 0.057 0.073 0.071 0.062 0.059 0.065 0.061 0.057 0.065 STANDARD DEVIATION (DEGREES) OF REFLECTING RANGE BATCH- PROFILE NUMBER NUMBER 1 2 3 4 5 6 7 8 9 1 0.200 0.178 0.193 0.211 0.201 0.183 0.196 0.212 0.200 2 0.202 0.182 0.195 0.210 0.203 0.181 0.193 0.212 0.205 3 0.202 0.187 0.196 0.209 0.203 0.185 0.196 0.214 0.210 4 0.207 0.192 0.199 0.213 0.205 0.188 0.198 0.211 0.212 5 0.211 0.197 0.206 0.219 0.207 0.194 0.200 0.212 0.214 6 0.215 0.202 0.209 0.222 0.217 0.202 0.202 0.213 0.216 7 0.217 0.207 0.214 0.229 0.220 0.201 0.199 0.216 0.223 8 0.221 0.212 0.213 0.230 0.226 0.208 0.206 0.220 0.231 9 0.227 0.227 0.213 0.228 0.228 0.210 0.209 0.228 0.243 10 0.231 0.232 0.215 0.229 0.236 0.217 0.213 0.234 0.253 11 0.233 0.231 0.213 0.227 0.237 0.216 0.217 0.236 0.253 12 0.230 0.228 0.212 0.224 0.233 0.221 0.216 0.236 0.248 13 0.229 0.222 0.208 0.223 0.231 0.216 0.220 0.234 0.249 14 0.225 0.222 0.208 0.220 0.231 0.215 0.219 0.235 0.248 15 0.220 0.215 0.205 0.221 0.227 0.214 0.218 0.231 0.240 16 0.219 0.208 0.202 0.219 0.226 0.209 0.214 0.228 0.232 17 0.216 0.202 0.202 0.215 0.224 0.206 0.208 0.223 0.223 18 0.215 0.200 0.202 0.215 0.221 0.200 0.206 0.219 0.222 19 0.211 0.195 0.199 0.216 0.218 0.194 0.199 0.215 0.218 20 0.206 0.191 0.199 0.216 0.215 0.187 0.196 0.214 0.217 21 0.206 0.190 0.199 0.216 0.209 0.186 0.196 0.210 0.212 22 0.205 0.193 0.201 0.216 0.211 0.185 0.196 0.209 0.210 23 0.204 0.191 0.204 0.216 0.211 0.184 0.195 0.212 0.208 24 0.204 0.192 0.205 0.220 0.212 0.181 0.195 0.212 0.208 25 0.206 0.193 0.210 0.221 0.209 0.183 0.196 0.215 0.207 26 0.206 0.198 0.212 0.217 0.208 0.176 0.194 0.216 0.213 27 0.206 0.201 0.211 0.219 0.205 0.181 0.200 0.218 0.212 28 0.207 0.207 0.216 0.220 0.207 0.181 0.201 0.220 0.213 29 0.208 0.207 0.214 0.219 0.201 0.182 0.205 0.220 0.217 30 0.208 0.202 0.212 0.215 0.202 0.181 0.208 0.221 0.219 31 0.208 0.196 0.211 0.219 0.201 0.179 0.201 0.219 0.211 32 0.205 0.197 0.208 0.216 0.199 0.177 0.203 0.216 0.215 33 0.206 0.200 0.211 0.219 0.202 0.181 0.204 0.216 0.211 34 0.204 0.198 0.215 0.216 0.203 0.183 0.204 0.218 0.214 35 0.202 0.198 0.213 0.214 0.201 0.184 0.204 0.213 0.207 36 0.208 0.203 0.216 0.215 0.203 0.186 0.204 0.216 0.211 ***** SUGGESTED VALUES FOR INPUT PARAMETERS ***** BEAM_DIVERGENCE= 0.56437 BEAM_DIVERGENCE_E.S.D.= 0.05644 REFLECTING_RANGE= 1.47099 REFLECTING_RANGE_E.S.D.= 0.21014 NUMBER OF STRONG REFLECTIONS USED FOR LEARNING REFERENCE PROFILES BATCH- PROFILE NUMBER NUMBER 1 2 3 4 5 6 7 8 9 1 1074 297 386 449 375 250 288 344 352 2 1072 293 399 460 368 238 264 323 330 3 1089 291 423 495 381 227 230 306 324 4 1094 301 431 506 383 223 229 329 343 5 1110 317 458 516 383 230 256 365 366 6 1140 325 470 523 384 242 287 396 378 7 1161 327 455 510 376 256 329 441 404 8 1170 337 473 502 366 256 354 467 404 9 1178 319 465 488 360 268 389 490 401 10 1170 327 460 466 350 271 398 498 402 11 1169 314 461 467 345 273 413 491 373 12 1177 315 446 444 344 284 436 504 388 13 1192 324 455 466 346 285 430 501 397 14 1166 318 446 450 336 280 436 501 392 15 1185 324 444 456 337 288 451 521 405 16 1187 325 437 436 326 287 463 529 411 17 1151 312 417 423 329 294 462 507 384 18 1160 318 423 439 322 285 467 507 390 19 1144 308 411 417 320 291 449 482 375 20 1141 296 387 412 328 296 468 498 377 21 1120 283 389 411 323 294 452 472 350 22 1118 277 384 418 335 289 431 466 345 23 1088 266 365 390 310 281 418 435 326 24 1073 270 356 383 302 273 415 441 335 25 1076 266 358 393 316 264 385 434 330 26 1078 258 345 378 308 280 387 428 336 27 1079 263 345 376 326 280 384 407 317 28 1056 254 342 364 293 261 382 403 316 29 1052 256 340 374 312 268 372 403 318 30 1039 254 326 351 313 268 359 389 310 31 1054 273 319 325 303 270 369 409 338 32 1029 253 307 311 289 268 360 395 327 33 1038 224 307 353 314 266 355 411 312 34 1044 213 305 370 328 266 353 406 302 35 1039 194 299 380 334 254 347 399 280 36 1017 180 277 374 327 246 340 399 281 margin 39931 10271 14111 15275 12092 9652 13606 15695 12719 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 1 170 172 141 162 202 211 169 177 188 2 173 176 141 162 209 203 177 189 200 3 174 181 135 159 198 197 173 192 209 4 175 184 138 160 187 198 173 192 214 5 181 181 149 167 176 193 172 197 215 6 186 183 152 175 184 195 164 199 215 7 185 181 155 174 188 196 170 200 206 8 182 174 149 177 191 190 174 196 207 9 180 186 147 182 193 188 176 206 221 10 181 192 148 173 182 187 191 210 228 11 172 184 143 171 173 179 189 210 226 12 162 171 137 158 162 172 182 212 218 13 156 162 124 150 154 164 167 195 198 14 144 156 125 138 150 164 161 184 188 15 128 147 118 129 148 161 156 159 173 16 116 143 114 125 140 147 141 157 161 17 108 135 113 118 146 139 126 141 141 18 103 136 114 115 135 124 118 133 135 19 99 132 112 111 126 113 105 123 132 20 99 130 110 105 119 110 104 122 131 21 93 126 114 110 112 110 108 119 126 22 96 127 118 119 124 114 111 125 131 23 99 130 121 125 119 111 108 118 132 24 105 136 129 130 131 119 113 120 136 25 112 144 147 141 135 118 114 136 147 26 114 147 154 150 143 123 121 134 148 27 121 155 159 156 142 131 127 136 152 28 128 169 167 162 144 129 130 139 159 29 136 176 177 163 150 133 145 146 169 30 138 183 178 162 153 134 144 149 168 31 142 188 186 167 153 132 138 153 170 32 145 196 190 173 157 133 145 151 167 33 148 200 194 183 160 145 153 155 165 34 151 211 208 187 170 159 156 163 176 35 154 212 212 189 163 167 166 161 168 36 167 218 214 195 165 175 179 176 178 margin 205 249 232 236 231 221 254 265 274 MINIMUM INTEGRATION VOLUME IS 93 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 0.93 0.93 0.96 0.85 0.82 0.80 0.88 0.89 2 1.00 0.92 0.94 0.97 0.83 0.81 0.78 0.84 0.87 3 1.00 0.93 0.93 0.98 0.83 0.82 0.74 0.79 0.83 4 1.00 0.93 0.95 0.98 0.82 0.83 0.70 0.73 0.82 5 1.00 0.94 0.96 0.98 0.82 0.84 0.65 0.70 0.81 6 1.00 0.95 0.97 0.97 0.83 0.87 0.63 0.71 0.83 7 1.00 0.96 0.98 0.96 0.84 0.88 0.67 0.76 0.84 8 1.00 0.96 0.98 0.96 0.86 0.89 0.69 0.80 0.86 9 1.00 0.96 0.98 0.95 0.88 0.91 0.76 0.83 0.81 10 1.00 0.95 0.98 0.96 0.90 0.93 0.83 0.86 0.79 11 1.00 0.96 0.98 0.97 0.93 0.95 0.88 0.88 0.81 12 1.00 0.96 0.98 0.98 0.94 0.96 0.92 0.91 0.84 13 1.00 0.97 0.98 0.98 0.96 0.97 0.94 0.94 0.89 14 1.00 0.97 0.98 0.99 0.97 0.98 0.96 0.96 0.92 15 1.00 0.98 0.98 0.99 0.98 0.98 0.97 0.98 0.96 16 1.00 0.98 0.98 0.99 0.98 0.98 0.97 0.99 0.98 17 1.00 0.98 0.98 0.99 0.99 0.98 0.98 0.99 0.98 18 1.00 0.98 0.98 1.00 0.99 0.98 0.98 0.99 0.99 19 1.00 0.98 0.98 1.00 0.99 0.99 0.99 0.99 0.98 20 1.00 0.98 0.99 1.00 0.99 0.99 0.98 0.99 0.98 21 1.00 0.98 0.99 0.99 0.99 0.99 0.98 0.99 0.98 22 1.00 0.98 0.99 0.98 0.99 0.98 0.98 0.99 0.97 23 1.00 0.97 0.99 0.98 0.98 0.98 0.98 0.99 0.96 24 1.00 0.96 0.98 0.97 0.98 0.98 0.98 0.99 0.95 25 1.00 0.95 0.97 0.96 0.97 0.98 0.98 0.99 0.94 26 1.00 0.94 0.95 0.95 0.97 0.97 0.98 0.99 0.93 27 1.00 0.93 0.95 0.95 0.95 0.97 0.97 0.99 0.92 28 1.00 0.91 0.93 0.94 0.95 0.97 0.97 0.99 0.90 29 1.00 0.88 0.93 0.94 0.94 0.97 0.97 0.99 0.91 30 1.00 0.86 0.91 0.94 0.94 0.97 0.96 0.98 0.89 31 1.00 0.80 0.88 0.95 0.94 0.97 0.96 0.97 0.87 32 1.00 0.80 0.86 0.94 0.94 0.97 0.96 0.96 0.84 33 1.00 0.81 0.84 0.94 0.95 0.97 0.95 0.95 0.84 34 1.00 0.79 0.82 0.95 0.95 0.96 0.96 0.94 0.82 35 1.00 0.80 0.80 0.95 0.96 0.95 0.97 0.94 0.82 36 1.00 0.83 0.80 0.95 0.96 0.94 0.96 0.95 0.83 margin 1.00 0.97 0.98 0.99 0.98 0.98 0.97 0.98 0.96 CORRELATIONS BETWEEN REFERENCE PROFILES WITH RUN-AVERAGED PROFILES BATCH- PROFILE NUMBER NUMBER 1 2 3 4 5 6 7 8 9 1 0.81 0.83 0.70 0.73 0.88 0.88 0.62 0.60 0.72 2 0.81 0.83 0.71 0.75 0.90 0.87 0.59 0.59 0.72 3 0.83 0.81 0.70 0.80 0.94 0.89 0.54 0.57 0.72 4 0.86 0.85 0.80 0.88 0.96 0.89 0.54 0.56 0.73 5 0.90 0.87 0.86 0.94 0.97 0.89 0.54 0.59 0.75 6 0.93 0.90 0.91 0.96 0.96 0.88 0.57 0.64 0.79 7 0.95 0.93 0.95 0.97 0.94 0.88 0.66 0.72 0.84 8 0.97 0.96 0.97 0.96 0.92 0.88 0.73 0.80 0.89 9 0.98 0.96 0.97 0.93 0.90 0.90 0.83 0.85 0.86 10 0.97 0.96 0.97 0.93 0.91 0.93 0.90 0.87 0.83 11 0.97 0.97 0.95 0.93 0.93 0.95 0.93 0.88 0.84 12 0.98 0.97 0.95 0.94 0.95 0.97 0.95 0.90 0.86 13 0.98 0.97 0.95 0.94 0.95 0.97 0.96 0.93 0.89 14 0.98 0.97 0.94 0.95 0.96 0.98 0.96 0.95 0.92 15 0.98 0.97 0.94 0.94 0.96 0.98 0.96 0.95 0.94 16 0.97 0.97 0.94 0.93 0.96 0.98 0.95 0.95 0.94 17 0.97 0.97 0.94 0.95 0.97 0.98 0.95 0.95 0.94 18 0.97 0.97 0.94 0.96 0.98 0.98 0.94 0.94 0.94 19 0.97 0.96 0.95 0.96 0.97 0.97 0.93 0.94 0.94 20 0.97 0.96 0.95 0.96 0.97 0.97 0.94 0.94 0.94 21 0.97 0.97 0.95 0.97 0.97 0.98 0.94 0.93 0.94 22 0.98 0.97 0.96 0.98 0.98 0.98 0.95 0.93 0.94 23 0.98 0.98 0.98 0.98 0.98 0.98 0.94 0.93 0.95 24 0.99 0.98 0.98 0.99 0.98 0.98 0.94 0.93 0.95 25 0.99 0.99 0.99 0.99 0.99 0.98 0.95 0.95 0.95 26 1.00 0.99 0.99 0.99 0.98 0.98 0.96 0.96 0.96 27 1.00 0.99 0.99 0.98 0.98 0.99 0.97 0.97 0.96 28 1.00 0.99 0.98 0.97 0.97 0.99 0.98 0.98 0.97 29 0.99 0.98 0.98 0.96 0.96 0.99 0.98 0.98 0.97 30 0.99 0.98 0.97 0.95 0.94 0.98 0.97 0.98 0.97 31 0.98 0.95 0.97 0.95 0.94 0.97 0.97 0.96 0.95 32 0.98 0.94 0.95 0.95 0.94 0.97 0.97 0.95 0.92 33 0.98 0.94 0.94 0.95 0.94 0.97 0.96 0.94 0.90 34 0.98 0.88 0.91 0.97 0.95 0.95 0.96 0.94 0.86 35 0.95 0.80 0.83 0.96 0.94 0.89 0.91 0.93 0.83 36 0.94 0.79 0.80 0.93 0.93 0.85 0.89 0.93 0.84 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 -0.191 0.059 -392. 111 -2...-1 -0.136 0.035 -215. 7276 -1... 0 -0.066 0.034 -58. 229187 0... 1 0.082 0.048 71. 341881 1... 2 0.223 0.084 236. 79529 2... 3 0.371 0.107 419. 35896 3... 6 0.534 0.145 750. 56863 6... 9 0.669 0.153 1289. 31721 9...12 0.718 0.155 1834. 21765 12...15 0.740 0.152 2421. 16865 15...18 0.755 0.143 3023. 13816 18...21 0.759 0.140 3689. 11528 21...24 0.759 0.137 4396. 10430 24...27 0.758 0.135 5232. 9848 27...30 0.757 0.131 6192. 9196 30...33 0.755 0.128 7314. 8909 33...36 0.746 0.125 8848. 8898 36...39 0.736 0.124 10636. 9304 39...42 0.716 0.127 13415. 9807 42...45 0.701 0.124 18030. 12194 45...48 0.665 0.123 28725. 17565 48...51 0.597 0.126 62566. 17666 960255 REFLECTIONS SAVED ON FILE "INTEGRATE.HKL" total elapsed wall-clock time for INTEGRATE 348.0 sec TASK cpu time (sec) elapsed wall-clock time (sec) 1 312.1 322.5