***** XDS ***** (XDS VERSION November 2005) Author: Wolfgang Kabsch Copy licensed until 30-Jun-2006 to academic users for non-commercial applications No redistribution. ***** DEFPIX ***** (XDS VERSION November 2005) 20-Jun-2006 Recognizes untrusted detector pixels in the initial background table BKGINIT.pck, previously determined by the program step INIT. Untrusted pixels may result from shading parts of the detector area by hardware absorbing x-rays emanating from the crystal. DEFPIX generates the control image ABS.pck which should be inspected with the VIEW program. Unshaded pixels have values around 10000, while shaded regions are recognized by their lower vales, typically below 7000. Trusted pixels must have values within an allowed range as specified by the input parameter VALUE_RANGE_FOR_TRUSTED_DETECTOR_PIXELS= in XDS.INP. In addition, accepted pixels must be within a resolution range, defined in XDS.INP as the parameter INCLUDE_RESOLUTION_RANGE= Excluded pixels are marked by -3 in the pixel background table BKGPIX.pck. This table is required by the subsequent INTEGRATE step and should be inspected by the user with the VIEW program. VALUE_RANGE_FOR_TRUSTED_DETECTOR_PIXELS= 7000. 30000. INCLUDE_RESOLUTION_RANGE= 50.000 0.000 RESOLUTION RANGE RECORDED BY DETECTOR (ANGSTROM) 49.997 1.383 NUMBER OF PIXELS REMOVED FROM "BKGINIT.pck" 119067 NUMBER OF TRUSTED PIXELS IN "BKGPIX.pck" 9226170 MEAN VALUE OF TRUSTED PIXELS IN "BKGPIX.pck" 75.604 cpu time used 4.0 sec elapsed wall-clock time 4.1 sec ***** INTEGRATE ***** (XDS VERSION November 2005) 20-Jun-2006 PROFILE_FITTING= TRUE NAME_TEMPLATE_OF_DATA_FRAMES=../tryp_7_???.img FILE ACCESS AND TYPE OF FRAME FILES DIRECT SMV DATA_RANGE= 1 135 NX= 3072 NY= 3072 QX= 0.10260 QY= 0.10260 MINIMUM_VALID_PIXEL_VALUE= 1 OVERLOAD= 65000 BACKGROUND_PIXEL= 6.00 SIGNAL_PIXEL= 3.00 MAXIMUM_ERROR_OF_SPOT_POSITION= 3.0 STARTING_ANGLE= 0.000 STARTING_FRAME= 1 OSCILLATION_RANGE= 1.000000 DEGREES ROTATION_AXIS= 1.00000-0.00001-0.00136 X-RAY_WAVELENGTH= 0.97940 ANGSTROM INCIDENT_BEAM_DIRECTION= 0.002126 -0.001034 1.021031 SPACE_GROUP_NUMBER= 19 UNIT_CELL_CONSTANTS= 54.35 58.23 66.68 90.000 90.000 90.000 RESOLUTION RANGE RECORDED BY DETECTOR (ANGSTROM) 49.997 1.383 NUMBER OF TRUSTED DETECTOR PIXELS 9226170 MEAN CONTENTS OF TRUSTED PIXELS IN BACKGROUND TABLE 75.604 MEAN VALUE OF NON-XRAY BACKGROUND (OFFSET)= 0.00 NUMBER OF X-RAY COUNTS EQUIVALENT TO PIXEL CONTENTS IN A DATA IMAGE (PIXEL VALUE - OFFSET)/GAIN , WITH GAIN= 0.30 ****************************************************************************** PROCESSING OF IMAGES 1 ... 3 ****************************************************************************** USING 1 PROCESSORS *** DEFINITION OF SYMBOLS *** IER = ERROR CODE AFTER ACCESSING DATA IMAGE 0: NO ERROR -1: MAILBOX INCONSISTENT WITH DATA IMAGE -2: ILLEGAL OVERFLOW RECORD -3: WRONG DATA FORMAT >0: FORTRAN RUN TIME LIBRARY ERROR CODE SCALE = SCALING FACTOR FOR THIS DATA IMAGE NBKG = NUMBER OF BACKGROUND PIXELS ON DATA IMAGE NOVL = NUMBER OF OVERLOADED REFLECTIONS ON DATA IMAGE NEWALD = NUMBER OF REFLECTIONS CLOSE TO THE EWALD SPHERE NSTRONG = NUMBER OF STRONG REFLECTIONS ON DATA IMAGE NREJ = NUMBER OF UNEXPECTED REFLECTIONS SIGMAB = BEAM_DIVERGENCE_E.S.D.=SIGMAB SIGMAR = REFLECTING_RANGE_E.S.D.=SIGMAR (MOSAICITY) IMAGE IER SCALE NBKG NOVL NEWALD NSTRONG NREJ SIGMAB SIGMAR 1 0 1.003 8874199 12 2908 1283 1 0.0552 0.1701 2 0 1.008 8875063 8 2893 1305 2 0.0549 0.1635 3 0 1.010 8872456 2 2851 1305 0 0.0547 0.1528 1084 OUT OF 1120 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: BEAM ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.37 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.15 CRYSTAL MOSAICITY (DEGREES) 0.162 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.002238 -0.000991 1.021031 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1530.70 1550.58 DETECTOR ORIGIN (PIXELS) AT 1525.31 1552.97 CRYSTAL TO DETECTOR DISTANCE (mm) 252.43 LAB COORDINATES OF DETECTOR X-AXIS 1.000000 0.000000 0.000000 LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 LAB COORDINATES OF ROTATION AXIS 0.999999 -0.000013 -0.001356 COORDINATES OF UNIT CELL A-AXIS 45.885 -3.083 -28.922 COORDINATES OF UNIT CELL B-AXIS -19.010 -49.056 -24.930 COORDINATES OF UNIT CELL C-AXIS -28.294 35.711 -48.695 REC. CELL PARAMETERS 0.018407 0.017177 0.014996 90.000 90.000 90.000 UNIT CELL PARAMETERS 54.327 58.218 66.686 90.000 90.000 90.000 SPACE GROUP NUMBER 19 ****************************************************************************** PROCESSING OF IMAGES 4 ... 6 ****************************************************************************** USING 1 PROCESSORS *** DEFINITION OF SYMBOLS *** IER = ERROR CODE AFTER ACCESSING DATA IMAGE 0: NO ERROR -1: MAILBOX INCONSISTENT WITH DATA IMAGE -2: ILLEGAL OVERFLOW RECORD -3: WRONG DATA FORMAT >0: FORTRAN RUN TIME LIBRARY ERROR CODE 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 4 0 1.012 8880043 10 2843 1274 0 0.0542 0.1545 5 0 1.008 8876099 12 2829 1337 5 0.0544 0.1606 6 0 1.007 8882282 9 2855 1319 3 0.0543 0.1573 1132 OUT OF 1168 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: BEAM ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.40 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.16 CRYSTAL MOSAICITY (DEGREES) 0.158 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.002168 -0.000954 1.021031 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1530.74 1550.58 DETECTOR ORIGIN (PIXELS) AT 1525.52 1552.88 CRYSTAL TO DETECTOR DISTANCE (mm) 252.43 LAB COORDINATES OF DETECTOR X-AXIS 1.000000 0.000000 0.000000 LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 LAB COORDINATES OF ROTATION AXIS 0.999999 -0.000013 -0.001356 COORDINATES OF UNIT CELL A-AXIS 45.883 -3.087 -28.923 COORDINATES OF UNIT CELL B-AXIS -19.011 -49.059 -24.923 COORDINATES OF UNIT CELL C-AXIS -28.295 35.705 -48.698 REC. CELL PARAMETERS 0.018407 0.017177 0.014996 90.000 90.000 90.000 UNIT CELL PARAMETERS 54.326 58.218 66.686 90.000 90.000 90.000 SPACE GROUP NUMBER 19 ****************************************************************************** PROCESSING OF IMAGES 7 ... 9 ****************************************************************************** USING 1 PROCESSORS *** DEFINITION OF SYMBOLS *** IER = ERROR CODE AFTER ACCESSING DATA IMAGE 0: NO ERROR -1: MAILBOX INCONSISTENT WITH DATA IMAGE -2: ILLEGAL OVERFLOW RECORD -3: WRONG DATA FORMAT >0: FORTRAN RUN TIME LIBRARY ERROR CODE 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 7 0 1.009 8879289 5 2757 1274 1 0.0544 0.1484 8 0 1.009 8884445 6 2735 1246 2 0.0547 0.1488 9 0 1.008 8886542 8 2727 1256 3 0.0539 0.1436 1079 OUT OF 1111 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: BEAM ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.39 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.15 CRYSTAL MOSAICITY (DEGREES) 0.147 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.002195 -0.000942 1.021031 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1530.74 1550.58 DETECTOR ORIGIN (PIXELS) AT 1525.45 1552.85 CRYSTAL TO DETECTOR DISTANCE (mm) 252.43 LAB COORDINATES OF DETECTOR X-AXIS 1.000000 0.000000 0.000000 LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 LAB COORDINATES OF ROTATION AXIS 0.999999 -0.000013 -0.001356 COORDINATES OF UNIT CELL A-AXIS 45.883 -3.082 -28.927 COORDINATES OF UNIT CELL B-AXIS -19.013 -49.055 -24.931 COORDINATES OF UNIT CELL C-AXIS -28.299 35.715 -48.691 REC. CELL PARAMETERS 0.018407 0.017177 0.014995 90.000 90.000 90.000 UNIT CELL PARAMETERS 54.328 58.219 66.687 90.000 90.000 90.000 SPACE GROUP NUMBER 19 ****************************************************************************** PROCESSING OF IMAGES 10 ... 12 ****************************************************************************** USING 1 PROCESSORS *** DEFINITION OF SYMBOLS *** IER = ERROR CODE AFTER ACCESSING DATA IMAGE 0: NO ERROR -1: MAILBOX INCONSISTENT WITH DATA IMAGE -2: ILLEGAL OVERFLOW RECORD -3: WRONG DATA FORMAT >0: FORTRAN RUN TIME LIBRARY ERROR CODE 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 10 0 1.009 8885980 8 2718 1276 3 0.0541 0.1448 11 0 1.007 8889531 8 2709 1265 4 0.0541 0.1413 12 0 1.005 8896230 9 2728 1241 5 0.0541 0.1546 1085 OUT OF 1123 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: BEAM ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.37 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.15 CRYSTAL MOSAICITY (DEGREES) 0.147 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.002147 -0.000918 1.021031 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1530.73 1550.55 DETECTOR ORIGIN (PIXELS) AT 1525.56 1552.76 CRYSTAL TO DETECTOR DISTANCE (mm) 252.43 LAB COORDINATES OF DETECTOR X-AXIS 1.000000 0.000000 0.000000 LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 LAB COORDINATES OF ROTATION AXIS 0.999999 -0.000013 -0.001356 COORDINATES OF UNIT CELL A-AXIS 45.885 -3.082 -28.924 COORDINATES OF UNIT CELL B-AXIS -19.011 -49.057 -24.930 COORDINATES OF UNIT CELL C-AXIS -28.297 35.712 -48.694 REC. CELL PARAMETERS 0.018407 0.017176 0.014995 90.000 90.000 90.000 UNIT CELL PARAMETERS 54.328 58.219 66.687 90.000 90.000 90.000 SPACE GROUP NUMBER 19 ****************************************************************************** PROCESSING OF IMAGES 13 ... 15 ****************************************************************************** USING 1 PROCESSORS *** DEFINITION OF SYMBOLS *** IER = ERROR CODE AFTER ACCESSING DATA IMAGE 0: NO ERROR -1: MAILBOX INCONSISTENT WITH DATA IMAGE -2: ILLEGAL OVERFLOW RECORD -3: WRONG DATA FORMAT >0: FORTRAN RUN TIME LIBRARY ERROR CODE 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 13 0 1.020 8894501 5 2628 1254 1 0.0545 0.1466 14 0 1.021 8895305 4 2659 1263 3 0.0546 0.1387 15 0 1.026 8893218 6 2629 1275 3 0.0538 0.1304 1067 OUT OF 1102 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: BEAM ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.42 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.14 CRYSTAL MOSAICITY (DEGREES) 0.139 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.002224 -0.000975 1.021031 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1530.69 1550.60 DETECTOR ORIGIN (PIXELS) AT 1525.34 1552.95 CRYSTAL TO DETECTOR DISTANCE (mm) 252.43 LAB COORDINATES OF DETECTOR X-AXIS 1.000000 0.000000 0.000000 LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 LAB COORDINATES OF ROTATION AXIS 0.999999 -0.000013 -0.001356 COORDINATES OF UNIT CELL A-AXIS 45.885 -3.088 -28.923 COORDINATES OF UNIT CELL B-AXIS -19.010 -49.064 -24.921 COORDINATES OF UNIT CELL C-AXIS -28.297 35.701 -48.702 REC. CELL PARAMETERS 0.018407 0.017176 0.014995 90.000 90.000 90.000 UNIT CELL PARAMETERS 54.328 58.222 66.687 90.000 90.000 90.000 SPACE GROUP NUMBER 19 ****************************************************************************** PROCESSING OF IMAGES 16 ... 18 ****************************************************************************** USING 1 PROCESSORS *** DEFINITION OF SYMBOLS *** IER = ERROR CODE AFTER ACCESSING DATA IMAGE 0: NO ERROR -1: MAILBOX INCONSISTENT WITH DATA IMAGE -2: ILLEGAL OVERFLOW RECORD -3: WRONG DATA FORMAT >0: FORTRAN RUN TIME LIBRARY ERROR CODE 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 1.026 8905037 3 2608 1234 3 0.0549 0.1359 17 0 1.036 8906033 9 2630 1229 2 0.0549 0.1449 18 0 1.037 8895217 8 2642 1251 1 0.0533 0.1325 1055 OUT OF 1090 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: BEAM ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.41 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.15 CRYSTAL MOSAICITY (DEGREES) 0.138 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.002285 -0.000862 1.021031 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1530.69 1550.55 DETECTOR ORIGIN (PIXELS) AT 1525.18 1552.63 CRYSTAL TO DETECTOR DISTANCE (mm) 252.43 LAB COORDINATES OF DETECTOR X-AXIS 1.000000 0.000000 0.000000 LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 LAB COORDINATES OF ROTATION AXIS 0.999999 -0.000013 -0.001356 COORDINATES OF UNIT CELL A-AXIS 45.885 -3.088 -28.928 COORDINATES OF UNIT CELL B-AXIS -19.011 -49.061 -24.918 COORDINATES OF UNIT CELL C-AXIS -28.301 35.702 -48.702 REC. CELL PARAMETERS 0.018406 0.017177 0.014995 90.000 90.000 90.000 UNIT CELL PARAMETERS 54.330 58.218 66.689 90.000 90.000 90.000 SPACE GROUP NUMBER 19 ****************************************************************************** PROCESSING OF IMAGES 19 ... 21 ****************************************************************************** USING 1 PROCESSORS *** DEFINITION OF SYMBOLS *** IER = ERROR CODE AFTER ACCESSING DATA IMAGE 0: NO ERROR -1: MAILBOX INCONSISTENT WITH DATA IMAGE -2: ILLEGAL OVERFLOW RECORD -3: WRONG DATA FORMAT >0: FORTRAN RUN TIME LIBRARY ERROR CODE 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 19 0 1.036 8897891 11 2706 1262 4 0.0534 0.1442 20 0 1.048 8917444 5 2685 1201 1 0.0534 0.1445 21 0 1.047 8888777 8 2669 1314 0 0.0538 0.1419 1027 OUT OF 1070 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: BEAM ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.40 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.15 CRYSTAL MOSAICITY (DEGREES) 0.143 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.002282 -0.000820 1.021031 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1530.74 1550.50 DETECTOR ORIGIN (PIXELS) AT 1525.24 1552.48 CRYSTAL TO DETECTOR DISTANCE (mm) 252.43 LAB COORDINATES OF DETECTOR X-AXIS 1.000000 0.000000 0.000000 LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 LAB COORDINATES OF ROTATION AXIS 0.999999 -0.000013 -0.001356 COORDINATES OF UNIT CELL A-AXIS 45.882 -3.093 -28.933 COORDINATES OF UNIT CELL B-AXIS -19.017 -49.063 -24.912 COORDINATES OF UNIT CELL C-AXIS -28.304 35.699 -48.700 REC. CELL PARAMETERS 0.018406 0.017177 0.014995 90.000 90.000 90.000 UNIT CELL PARAMETERS 54.331 58.219 66.687 90.000 90.000 90.000 SPACE GROUP NUMBER 19 ****************************************************************************** PROCESSING OF IMAGES 22 ... 24 ****************************************************************************** USING 1 PROCESSORS *** DEFINITION OF SYMBOLS *** IER = ERROR CODE AFTER ACCESSING DATA IMAGE 0: NO ERROR -1: MAILBOX INCONSISTENT WITH DATA IMAGE -2: ILLEGAL OVERFLOW RECORD -3: WRONG DATA FORMAT >0: FORTRAN RUN TIME LIBRARY ERROR CODE 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 22 0 1.052 8896974 7 2622 1270 1 0.0534 0.1386 23 0 1.052 8905059 4 2626 1268 3 0.0539 0.1434 24 0 1.052 8904703 7 2624 1224 2 0.0539 0.1283 1101 OUT OF 1143 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: BEAM ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.39 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.14 CRYSTAL MOSAICITY (DEGREES) 0.137 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.002157 -0.000921 1.021032 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1530.73 1550.57 DETECTOR ORIGIN (PIXELS) AT 1525.53 1552.79 CRYSTAL TO DETECTOR DISTANCE (mm) 252.43 LAB COORDINATES OF DETECTOR X-AXIS 1.000000 0.000000 0.000000 LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 LAB COORDINATES OF ROTATION AXIS 0.999999 -0.000013 -0.001356 COORDINATES OF UNIT CELL A-AXIS 45.881 -3.089 -28.927 COORDINATES OF UNIT CELL B-AXIS -19.013 -49.064 -24.919 COORDINATES OF UNIT CELL C-AXIS -28.301 35.701 -48.700 REC. CELL PARAMETERS 0.018407 0.017176 0.014995 90.000 90.000 90.000 UNIT CELL PARAMETERS 54.326 58.221 66.687 90.000 90.000 90.000 SPACE GROUP NUMBER 19 ****************************************************************************** PROCESSING OF IMAGES 25 ... 27 ****************************************************************************** USING 1 PROCESSORS *** DEFINITION OF SYMBOLS *** IER = ERROR CODE AFTER ACCESSING DATA IMAGE 0: NO ERROR -1: MAILBOX INCONSISTENT WITH DATA IMAGE -2: ILLEGAL OVERFLOW RECORD -3: WRONG DATA FORMAT >0: FORTRAN RUN TIME LIBRARY ERROR CODE 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 25 0 1.055 8909396 11 2730 1279 3 0.0519 0.1508 26 0 1.065 8897674 11 2737 1283 6 0.0522 0.1448 27 0 1.065 8903330 8 2728 1267 2 0.0529 0.1440 1113 OUT OF 1152 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: BEAM ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.39 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.15 CRYSTAL MOSAICITY (DEGREES) 0.147 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.002159 -0.000888 1.021032 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1530.76 1550.54 DETECTOR ORIGIN (PIXELS) AT 1525.55 1552.68 CRYSTAL TO DETECTOR DISTANCE (mm) 252.43 LAB COORDINATES OF DETECTOR X-AXIS 1.000000 0.000000 0.000000 LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 LAB COORDINATES OF ROTATION AXIS 0.999999 -0.000013 -0.001356 COORDINATES OF UNIT CELL A-AXIS 45.882 -3.091 -28.931 COORDINATES OF UNIT CELL B-AXIS -19.017 -49.065 -24.917 COORDINATES OF UNIT CELL C-AXIS -28.301 35.700 -48.698 REC. CELL PARAMETERS 0.018406 0.017175 0.014996 90.000 90.000 90.000 UNIT CELL PARAMETERS 54.329 58.223 66.686 90.000 90.000 90.000 SPACE GROUP NUMBER 19 ****************************************************************************** PROCESSING OF IMAGES 28 ... 30 ****************************************************************************** USING 1 PROCESSORS *** DEFINITION OF SYMBOLS *** IER = ERROR CODE AFTER ACCESSING DATA IMAGE 0: NO ERROR -1: MAILBOX INCONSISTENT WITH DATA IMAGE -2: ILLEGAL OVERFLOW RECORD -3: WRONG DATA FORMAT >0: FORTRAN RUN TIME LIBRARY ERROR CODE 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 28 0 1.069 8906313 11 2745 1304 3 0.0518 0.1456 29 0 1.072 8910019 5 2718 1275 3 0.0523 0.1512 30 0 1.072 8916052 6 2782 1261 5 0.0516 0.1509 1087 OUT OF 1134 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: BEAM ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.40 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.14 CRYSTAL MOSAICITY (DEGREES) 0.149 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.002151 -0.000920 1.021032 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1530.76 1550.55 DETECTOR ORIGIN (PIXELS) AT 1525.58 1552.77 CRYSTAL TO DETECTOR DISTANCE (mm) 252.43 LAB COORDINATES OF DETECTOR X-AXIS 1.000000 0.000000 0.000000 LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 LAB COORDINATES OF ROTATION AXIS 0.999999 -0.000013 -0.001356 COORDINATES OF UNIT CELL A-AXIS 45.883 -3.086 -28.929 COORDINATES OF UNIT CELL B-AXIS -19.015 -49.064 -24.925 COORDINATES OF UNIT CELL C-AXIS -28.300 35.705 -48.693 REC. CELL PARAMETERS 0.018406 0.017175 0.014996 90.000 90.000 90.000 UNIT CELL PARAMETERS 54.329 58.224 66.684 90.000 90.000 90.000 SPACE GROUP NUMBER 19 ****************************************************************************** PROCESSING OF IMAGES 31 ... 33 ****************************************************************************** USING 1 PROCESSORS *** DEFINITION OF SYMBOLS *** IER = ERROR CODE AFTER ACCESSING DATA IMAGE 0: NO ERROR -1: MAILBOX INCONSISTENT WITH DATA IMAGE -2: ILLEGAL OVERFLOW RECORD -3: WRONG DATA FORMAT >0: FORTRAN RUN TIME LIBRARY ERROR CODE 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 1.074 8908361 6 2695 1288 1 0.0518 0.1306 32 0 1.076 8924297 4 2736 1259 0 0.0520 0.1583 33 0 1.080 8907951 9 2741 1306 1 0.0508 0.1503 1079 OUT OF 1117 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: BEAM ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.37 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.14 CRYSTAL MOSAICITY (DEGREES) 0.146 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.002229 -0.000885 1.021032 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1530.74 1550.57 DETECTOR ORIGIN (PIXELS) AT 1525.37 1552.70 CRYSTAL TO DETECTOR DISTANCE (mm) 252.43 LAB COORDINATES OF DETECTOR X-AXIS 1.000000 0.000000 0.000000 LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 LAB COORDINATES OF ROTATION AXIS 0.999999 -0.000013 -0.001356 COORDINATES OF UNIT CELL A-AXIS 45.881 -3.091 -28.935 COORDINATES OF UNIT CELL B-AXIS -19.017 -49.059 -24.913 COORDINATES OF UNIT CELL C-AXIS -28.306 35.701 -48.697 REC. CELL PARAMETERS 0.018406 0.017177 0.014995 90.000 90.000 90.000 UNIT CELL PARAMETERS 54.331 58.216 66.687 90.000 90.000 90.000 SPACE GROUP NUMBER 19 ****************************************************************************** PROCESSING OF IMAGES 34 ... 36 ****************************************************************************** USING 1 PROCESSORS *** DEFINITION OF SYMBOLS *** IER = ERROR CODE AFTER ACCESSING DATA IMAGE 0: NO ERROR -1: MAILBOX INCONSISTENT WITH DATA IMAGE -2: ILLEGAL OVERFLOW RECORD -3: WRONG DATA FORMAT >0: FORTRAN RUN TIME LIBRARY ERROR CODE 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 34 0 1.083 8909294 5 2733 1280 1 0.0511 0.1420 35 0 1.083 8913950 7 2707 1307 5 0.0513 0.1469 36 0 1.085 8922971 5 2727 1243 1 0.0513 0.1493 1136 OUT OF 1178 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: BEAM ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.38 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.14 CRYSTAL MOSAICITY (DEGREES) 0.146 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.002187 -0.000887 1.021032 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1530.76 1550.55 DETECTOR ORIGIN (PIXELS) AT 1525.49 1552.68 CRYSTAL TO DETECTOR DISTANCE (mm) 252.43 LAB COORDINATES OF DETECTOR X-AXIS 1.000000 0.000000 0.000000 LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 LAB COORDINATES OF ROTATION AXIS 0.999999 -0.000013 -0.001356 COORDINATES OF UNIT CELL A-AXIS 45.879 -3.089 -28.932 COORDINATES OF UNIT CELL B-AXIS -19.017 -49.062 -24.918 COORDINATES OF UNIT CELL C-AXIS -28.303 35.702 -48.694 REC. CELL PARAMETERS 0.018407 0.017176 0.014996 90.000 90.000 90.000 UNIT CELL PARAMETERS 54.328 58.220 66.685 90.000 90.000 90.000 SPACE GROUP NUMBER 19 ****************************************************************************** PROCESSING OF IMAGES 37 ... 39 ****************************************************************************** USING 1 PROCESSORS *** DEFINITION OF SYMBOLS *** IER = ERROR CODE AFTER ACCESSING DATA IMAGE 0: NO ERROR -1: MAILBOX INCONSISTENT WITH DATA IMAGE -2: ILLEGAL OVERFLOW RECORD -3: WRONG DATA FORMAT >0: FORTRAN RUN TIME LIBRARY ERROR CODE 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 37 0 1.086 8901752 7 2823 1353 1 0.0506 0.1469 38 0 1.090 8914805 4 2864 1257 3 0.0508 0.1577 39 0 1.090 8899415 11 2860 1365 2 0.0489 0.1623 1068 OUT OF 1106 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: BEAM ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.39 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.15 CRYSTAL MOSAICITY (DEGREES) 0.156 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.002199 -0.000925 1.021032 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1530.79 1550.56 DETECTOR ORIGIN (PIXELS) AT 1525.49 1552.78 CRYSTAL TO DETECTOR DISTANCE (mm) 252.43 LAB COORDINATES OF DETECTOR X-AXIS 1.000000 0.000000 0.000000 LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 LAB COORDINATES OF ROTATION AXIS 0.999999 -0.000013 -0.001356 COORDINATES OF UNIT CELL A-AXIS 45.878 -3.093 -28.936 COORDINATES OF UNIT CELL B-AXIS -19.021 -49.059 -24.914 COORDINATES OF UNIT CELL C-AXIS -28.304 35.701 -48.692 REC. CELL PARAMETERS 0.018407 0.017177 0.014997 90.000 90.000 90.000 UNIT CELL PARAMETERS 54.329 58.217 66.682 90.000 90.000 90.000 SPACE GROUP NUMBER 19 ****************************************************************************** PROCESSING OF IMAGES 40 ... 42 ****************************************************************************** USING 1 PROCESSORS *** DEFINITION OF SYMBOLS *** IER = ERROR CODE AFTER ACCESSING DATA IMAGE 0: NO ERROR -1: MAILBOX INCONSISTENT WITH DATA IMAGE -2: ILLEGAL OVERFLOW RECORD -3: WRONG DATA FORMAT >0: FORTRAN RUN TIME LIBRARY ERROR CODE 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 40 0 1.087 8915105 10 2821 1290 3 0.0500 0.1544 41 0 1.093 8903789 10 2787 1287 1 0.0512 0.1511 42 0 1.097 8909920 3 2803 1326 0 0.0498 0.1563 1117 OUT OF 1160 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: BEAM ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.40 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.14 CRYSTAL MOSAICITY (DEGREES) 0.154 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.002288 -0.000815 1.021032 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1530.76 1550.55 DETECTOR ORIGIN (PIXELS) AT 1525.24 1552.51 CRYSTAL TO DETECTOR DISTANCE (mm) 252.43 LAB COORDINATES OF DETECTOR X-AXIS 1.000000 0.000000 0.000000 LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 LAB COORDINATES OF ROTATION AXIS 0.999999 -0.000013 -0.001356 COORDINATES OF UNIT CELL A-AXIS 45.876 -3.100 -28.937 COORDINATES OF UNIT CELL B-AXIS -19.019 -49.057 -24.898 COORDINATES OF UNIT CELL C-AXIS -28.306 35.691 -48.699 REC. CELL PARAMETERS 0.018407 0.017180 0.014996 90.000 90.000 90.000 UNIT CELL PARAMETERS 54.328 58.209 66.683 90.000 90.000 90.000 SPACE GROUP NUMBER 19 ****************************************************************************** PROCESSING OF IMAGES 43 ... 45 ****************************************************************************** USING 1 PROCESSORS *** DEFINITION OF SYMBOLS *** IER = ERROR CODE AFTER ACCESSING DATA IMAGE 0: NO ERROR -1: MAILBOX INCONSISTENT WITH DATA IMAGE -2: ILLEGAL OVERFLOW RECORD -3: WRONG DATA FORMAT >0: FORTRAN RUN TIME LIBRARY ERROR CODE 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 43 0 1.097 8919592 12 2859 1293 0 0.0494 0.1642 44 0 1.096 8914762 6 2875 1322 4 0.0490 0.1585 45 0 1.101 8904477 8 2893 1359 0 0.0484 0.1623 1151 OUT OF 1184 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: BEAM ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.41 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.15 CRYSTAL MOSAICITY (DEGREES) 0.162 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.002247 -0.000917 1.021032 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1530.77 1550.54 DETECTOR ORIGIN (PIXELS) AT 1525.35 1552.75 CRYSTAL TO DETECTOR DISTANCE (mm) 252.43 LAB COORDINATES OF DETECTOR X-AXIS 1.000000 0.000000 0.000000 LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 LAB COORDINATES OF ROTATION AXIS 0.999999 -0.000013 -0.001356 COORDINATES OF UNIT CELL A-AXIS 45.878 -3.087 -28.936 COORDINATES OF UNIT CELL B-AXIS -19.018 -49.051 -24.920 COORDINATES OF UNIT CELL C-AXIS -28.303 35.707 -48.685 REC. CELL PARAMETERS 0.018406 0.017178 0.014997 90.000 90.000 90.000 UNIT CELL PARAMETERS 54.329 58.213 66.680 90.000 90.000 90.000 SPACE GROUP NUMBER 19 ****************************************************************************** PROCESSING OF IMAGES 46 ... 48 ****************************************************************************** USING 1 PROCESSORS *** DEFINITION OF SYMBOLS *** IER = ERROR CODE AFTER ACCESSING DATA IMAGE 0: NO ERROR -1: MAILBOX INCONSISTENT WITH DATA IMAGE -2: ILLEGAL OVERFLOW RECORD -3: WRONG DATA FORMAT >0: FORTRAN RUN TIME LIBRARY ERROR CODE 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 1.103 8913836 7 2880 1305 0 0.0496 0.1636 47 0 1.099 8921607 5 2878 1277 0 0.0496 0.1699 48 0 1.103 8914881 3 2915 1311 1 0.0495 0.1518 1100 OUT OF 1135 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: BEAM ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.39 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.15 CRYSTAL MOSAICITY (DEGREES) 0.162 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.002218 -0.000975 1.021032 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1530.76 1550.57 DETECTOR ORIGIN (PIXELS) AT 1525.41 1552.92 CRYSTAL TO DETECTOR DISTANCE (mm) 252.43 LAB COORDINATES OF DETECTOR X-AXIS 1.000000 0.000000 0.000000 LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 LAB COORDINATES OF ROTATION AXIS 0.999999 -0.000013 -0.001356 COORDINATES OF UNIT CELL A-AXIS 45.875 -3.088 -28.933 COORDINATES OF UNIT CELL B-AXIS -19.015 -49.052 -24.913 COORDINATES OF UNIT CELL C-AXIS -28.304 35.700 -48.687 REC. CELL PARAMETERS 0.018408 0.017179 0.014997 90.000 90.000 90.000 UNIT CELL PARAMETERS 54.325 58.210 66.678 90.000 90.000 90.000 SPACE GROUP NUMBER 19 ****************************************************************************** PROCESSING OF IMAGES 49 ... 51 ****************************************************************************** USING 1 PROCESSORS *** DEFINITION OF SYMBOLS *** IER = ERROR CODE AFTER ACCESSING DATA IMAGE 0: NO ERROR -1: MAILBOX INCONSISTENT WITH DATA IMAGE -2: ILLEGAL OVERFLOW RECORD -3: WRONG DATA FORMAT >0: FORTRAN RUN TIME LIBRARY ERROR CODE 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 49 0 1.105 8919500 7 2956 1313 0 0.0488 0.1602 50 0 1.106 8915453 13 2947 1290 1 0.0494 0.1634 51 0 1.109 8911011 9 2929 1315 2 0.0489 0.1727 1113 OUT OF 1152 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: BEAM ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.44 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.15 CRYSTAL MOSAICITY (DEGREES) 0.165 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.002238 -0.000936 1.021032 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1530.80 1550.56 DETECTOR ORIGIN (PIXELS) AT 1525.41 1552.81 CRYSTAL TO DETECTOR DISTANCE (mm) 252.43 LAB COORDINATES OF DETECTOR X-AXIS 1.000000 0.000000 0.000000 LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 LAB COORDINATES OF ROTATION AXIS 0.999999 -0.000013 -0.001356 COORDINATES OF UNIT CELL A-AXIS 45.875 -3.092 -28.936 COORDINATES OF UNIT CELL B-AXIS -19.019 -49.046 -24.912 COORDINATES OF UNIT CELL C-AXIS -28.302 35.703 -48.684 REC. CELL PARAMETERS 0.018407 0.017181 0.014998 90.000 90.000 90.000 UNIT CELL PARAMETERS 54.326 58.206 66.677 90.000 90.000 90.000 SPACE GROUP NUMBER 19 ****************************************************************************** PROCESSING OF IMAGES 52 ... 54 ****************************************************************************** USING 1 PROCESSORS *** DEFINITION OF SYMBOLS *** IER = ERROR CODE AFTER ACCESSING DATA IMAGE 0: NO ERROR -1: MAILBOX INCONSISTENT WITH DATA IMAGE -2: ILLEGAL OVERFLOW RECORD -3: WRONG DATA FORMAT >0: FORTRAN RUN TIME LIBRARY ERROR CODE 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 52 0 1.108 8911420 6 3084 1336 0 0.0489 0.1704 53 0 1.109 8913001 8 3031 1359 1 0.0479 0.1690 54 0 1.111 8914795 8 3012 1336 0 0.0483 0.1771 1154 OUT OF 1198 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: BEAM ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.41 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.15 CRYSTAL MOSAICITY (DEGREES) 0.172 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.002330 -0.000885 1.021032 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1530.83 1550.54 DETECTOR ORIGIN (PIXELS) AT 1525.21 1552.67 CRYSTAL TO DETECTOR DISTANCE (mm) 252.43 LAB COORDINATES OF DETECTOR X-AXIS 1.000000 0.000000 0.000000 LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 LAB COORDINATES OF ROTATION AXIS 0.999999 -0.000013 -0.001356 COORDINATES OF UNIT CELL A-AXIS 45.874 -3.098 -28.940 COORDINATES OF UNIT CELL B-AXIS -19.020 -49.035 -24.898 COORDINATES OF UNIT CELL C-AXIS -28.303 35.700 -48.686 REC. CELL PARAMETERS 0.018407 0.017185 0.014998 90.000 90.000 90.000 UNIT CELL PARAMETERS 54.328 58.190 66.677 90.000 90.000 90.000 SPACE GROUP NUMBER 19 ****************************************************************************** PROCESSING OF IMAGES 55 ... 57 ****************************************************************************** USING 1 PROCESSORS *** DEFINITION OF SYMBOLS *** IER = ERROR CODE AFTER ACCESSING DATA IMAGE 0: NO ERROR -1: MAILBOX INCONSISTENT WITH DATA IMAGE -2: ILLEGAL OVERFLOW RECORD -3: WRONG DATA FORMAT >0: FORTRAN RUN TIME LIBRARY ERROR CODE 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 55 0 1.111 8915915 5 3047 1333 0 0.0483 0.1832 56 0 1.112 8914044 6 3022 1317 0 0.0480 0.1658 57 0 1.114 8925213 4 3044 1298 0 0.0481 0.1831 1124 OUT OF 1165 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: BEAM ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.42 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.16 CRYSTAL MOSAICITY (DEGREES) 0.177 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.002152 -0.001027 1.021032 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1530.79 1550.54 DETECTOR ORIGIN (PIXELS) AT 1525.60 1553.02 CRYSTAL TO DETECTOR DISTANCE (mm) 252.43 LAB COORDINATES OF DETECTOR X-AXIS 1.000000 0.000000 0.000000 LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 LAB COORDINATES OF ROTATION AXIS 0.999999 -0.000013 -0.001356 COORDINATES OF UNIT CELL A-AXIS 45.876 -3.084 -28.931 COORDINATES OF UNIT CELL B-AXIS -19.014 -49.056 -24.922 COORDINATES OF UNIT CELL C-AXIS -28.301 35.700 -48.681 REC. CELL PARAMETERS 0.018408 0.017177 0.014999 90.000 90.000 90.000 UNIT CELL PARAMETERS 54.324 58.216 66.673 90.000 90.000 90.000 SPACE GROUP NUMBER 19 ****************************************************************************** PROCESSING OF IMAGES 58 ... 60 ****************************************************************************** USING 1 PROCESSORS *** DEFINITION OF SYMBOLS *** IER = ERROR CODE AFTER ACCESSING DATA IMAGE 0: NO ERROR -1: MAILBOX INCONSISTENT WITH DATA IMAGE -2: ILLEGAL OVERFLOW RECORD -3: WRONG DATA FORMAT >0: FORTRAN RUN TIME LIBRARY ERROR CODE 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 58 0 1.117 8927138 6 2995 1273 2 0.0481 0.1769 59 0 1.114 8912919 5 3030 1348 1 0.0481 0.1733 60 0 1.114 8916878 8 3043 1320 3 0.0481 0.1708 1146 OUT OF 1185 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: BEAM ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.41 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.16 CRYSTAL MOSAICITY (DEGREES) 0.174 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.002315 -0.000943 1.021032 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1530.81 1550.52 DETECTOR ORIGIN (PIXELS) AT 1525.23 1552.79 CRYSTAL TO DETECTOR DISTANCE (mm) 252.43 LAB COORDINATES OF DETECTOR X-AXIS 1.000000 0.000000 0.000000 LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 LAB COORDINATES OF ROTATION AXIS 0.999999 -0.000013 -0.001356 COORDINATES OF UNIT CELL A-AXIS 45.872 -3.092 -28.936 COORDINATES OF UNIT CELL B-AXIS -19.020 -49.037 -24.912 COORDINATES OF UNIT CELL C-AXIS -28.299 35.706 -48.677 REC. CELL PARAMETERS 0.018408 0.017183 0.014999 90.000 90.000 90.000 UNIT CELL PARAMETERS 54.323 58.198 66.672 90.000 90.000 90.000 SPACE GROUP NUMBER 19 ****************************************************************************** PROCESSING OF IMAGES 61 ... 63 ****************************************************************************** USING 1 PROCESSORS *** DEFINITION OF SYMBOLS *** IER = ERROR CODE AFTER ACCESSING DATA IMAGE 0: NO ERROR -1: MAILBOX INCONSISTENT WITH DATA IMAGE -2: ILLEGAL OVERFLOW RECORD -3: WRONG DATA FORMAT >0: FORTRAN RUN TIME LIBRARY ERROR CODE 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 1.117 8919919 5 3086 1314 0 0.0476 0.1773 62 0 1.118 8912254 5 3097 1379 1 0.0476 0.1799 63 0 1.121 8915131 7 3132 1332 2 0.0474 0.1803 1164 OUT OF 1211 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: BEAM ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.42 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.16 CRYSTAL MOSAICITY (DEGREES) 0.179 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.002237 -0.001035 1.021032 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1530.78 1550.53 DETECTOR ORIGIN (PIXELS) AT 1525.39 1553.02 CRYSTAL TO DETECTOR DISTANCE (mm) 252.43 LAB COORDINATES OF DETECTOR X-AXIS 1.000000 0.000000 0.000000 LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 LAB COORDINATES OF ROTATION AXIS 0.999999 -0.000013 -0.001356 COORDINATES OF UNIT CELL A-AXIS 45.872 -3.082 -28.933 COORDINATES OF UNIT CELL B-AXIS -19.016 -49.046 -24.924 COORDINATES OF UNIT CELL C-AXIS -28.300 35.707 -48.672 REC. CELL PARAMETERS 0.018409 0.017179 0.014999 90.000 90.000 90.000 UNIT CELL PARAMETERS 54.322 58.210 66.670 90.000 90.000 90.000 SPACE GROUP NUMBER 19 ****************************************************************************** PROCESSING OF IMAGES 64 ... 66 ****************************************************************************** USING 1 PROCESSORS *** DEFINITION OF SYMBOLS *** IER = ERROR CODE AFTER ACCESSING DATA IMAGE 0: NO ERROR -1: MAILBOX INCONSISTENT WITH DATA IMAGE -2: ILLEGAL OVERFLOW RECORD -3: WRONG DATA FORMAT >0: FORTRAN RUN TIME LIBRARY ERROR CODE 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 64 0 1.120 8917009 9 3118 1350 2 0.0475 0.1752 65 0 1.117 8920593 4 3152 1363 1 0.0470 0.1841 66 0 1.118 8916733 7 3143 1350 2 0.0473 0.1807 1148 OUT OF 1185 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: BEAM ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.40 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.16 CRYSTAL MOSAICITY (DEGREES) 0.180 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.002249 -0.000970 1.021032 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1530.82 1550.51 DETECTOR ORIGIN (PIXELS) AT 1525.40 1552.85 CRYSTAL TO DETECTOR DISTANCE (mm) 252.43 LAB COORDINATES OF DETECTOR X-AXIS 1.000000 0.000000 0.000000 LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 LAB COORDINATES OF ROTATION AXIS 0.999999 -0.000013 -0.001356 COORDINATES OF UNIT CELL A-AXIS 45.872 -3.089 -28.934 COORDINATES OF UNIT CELL B-AXIS -19.020 -49.042 -24.919 COORDINATES OF UNIT CELL C-AXIS -28.295 35.705 -48.673 REC. CELL PARAMETERS 0.018408 0.017181 0.015000 90.000 90.000 90.000 UNIT CELL PARAMETERS 54.323 58.205 66.667 90.000 90.000 90.000 SPACE GROUP NUMBER 19 ****************************************************************************** PROCESSING OF IMAGES 67 ... 69 ****************************************************************************** USING 1 PROCESSORS *** DEFINITION OF SYMBOLS *** IER = ERROR CODE AFTER ACCESSING DATA IMAGE 0: NO ERROR -1: MAILBOX INCONSISTENT WITH DATA IMAGE -2: ILLEGAL OVERFLOW RECORD -3: WRONG DATA FORMAT >0: FORTRAN RUN TIME LIBRARY ERROR CODE 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 67 0 1.127 8914564 6 3157 1330 1 0.0479 0.1856 68 0 1.122 8918583 8 3127 1341 2 0.0486 0.1848 69 0 1.122 8923314 7 3120 1318 2 0.0472 0.1757 1150 OUT OF 1187 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: BEAM ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.43 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.16 CRYSTAL MOSAICITY (DEGREES) 0.182 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.002224 -0.001004 1.021032 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1530.79 1550.50 DETECTOR ORIGIN (PIXELS) AT 1525.43 1552.92 CRYSTAL TO DETECTOR DISTANCE (mm) 252.43 LAB COORDINATES OF DETECTOR X-AXIS 1.000000 0.000000 0.000000 LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 LAB COORDINATES OF ROTATION AXIS 0.999999 -0.000013 -0.001356 COORDINATES OF UNIT CELL A-AXIS 45.875 -3.078 -28.932 COORDINATES OF UNIT CELL B-AXIS -19.014 -49.044 -24.931 COORDINATES OF UNIT CELL C-AXIS -28.298 35.710 -48.668 REC. CELL PARAMETERS 0.018408 0.017179 0.015000 90.000 90.000 90.000 UNIT CELL PARAMETERS 54.323 58.210 66.668 90.000 90.000 90.000 SPACE GROUP NUMBER 19 ****************************************************************************** PROCESSING OF IMAGES 70 ... 72 ****************************************************************************** USING 1 PROCESSORS *** DEFINITION OF SYMBOLS *** IER = ERROR CODE AFTER ACCESSING DATA IMAGE 0: NO ERROR -1: MAILBOX INCONSISTENT WITH DATA IMAGE -2: ILLEGAL OVERFLOW RECORD -3: WRONG DATA FORMAT >0: FORTRAN RUN TIME LIBRARY ERROR CODE 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 70 0 1.128 8918045 9 3147 1369 3 0.0473 0.1891 71 0 1.125 8931960 1 3208 1291 0 0.0475 0.1891 72 0 1.125 8931896 3 3164 1321 3 0.0471 0.1873 1106 OUT OF 1147 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: BEAM ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.41 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.16 CRYSTAL MOSAICITY (DEGREES) 0.189 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.002150 -0.001029 1.021032 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1530.78 1550.53 DETECTOR ORIGIN (PIXELS) AT 1525.60 1553.01 CRYSTAL TO DETECTOR DISTANCE (mm) 252.43 LAB COORDINATES OF DETECTOR X-AXIS 1.000000 0.000000 0.000000 LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 LAB COORDINATES OF ROTATION AXIS 0.999999 -0.000013 -0.001356 COORDINATES OF UNIT CELL A-AXIS 45.872 -3.078 -28.930 COORDINATES OF UNIT CELL B-AXIS -19.017 -49.050 -24.934 COORDINATES OF UNIT CELL C-AXIS -28.296 35.709 -48.666 REC. CELL PARAMETERS 0.018409 0.017177 0.015000 90.000 90.000 90.000 UNIT CELL PARAMETERS 54.320 58.217 66.665 90.000 90.000 90.000 SPACE GROUP NUMBER 19 ****************************************************************************** PROCESSING OF IMAGES 73 ... 75 ****************************************************************************** USING 1 PROCESSORS *** DEFINITION OF SYMBOLS *** IER = ERROR CODE AFTER ACCESSING DATA IMAGE 0: NO ERROR -1: MAILBOX INCONSISTENT WITH DATA IMAGE -2: ILLEGAL OVERFLOW RECORD -3: WRONG DATA FORMAT >0: FORTRAN RUN TIME LIBRARY ERROR CODE 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 73 0 1.124 8922912 6 3267 1368 2 0.0470 0.1948 74 0 1.127 8911918 5 3264 1388 0 0.0475 0.1897 75 0 1.126 8919327 7 3271 1395 0 0.0469 0.1947 1185 OUT OF 1226 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: BEAM ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.39 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.16 CRYSTAL MOSAICITY (DEGREES) 0.193 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.002095 -0.001009 1.021033 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1530.77 1550.53 DETECTOR ORIGIN (PIXELS) AT 1525.72 1552.96 CRYSTAL TO DETECTOR DISTANCE (mm) 252.43 LAB COORDINATES OF DETECTOR X-AXIS 1.000000 0.000000 0.000000 LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 LAB COORDINATES OF ROTATION AXIS 0.999999 -0.000013 -0.001356 COORDINATES OF UNIT CELL A-AXIS 45.874 -3.073 -28.929 COORDINATES OF UNIT CELL B-AXIS -19.016 -49.054 -24.944 COORDINATES OF UNIT CELL C-AXIS -28.295 35.712 -48.661 REC. CELL PARAMETERS 0.018409 0.017175 0.015001 90.000 90.000 90.000 UNIT CELL PARAMETERS 54.321 58.225 66.662 90.000 90.000 90.000 SPACE GROUP NUMBER 19 ****************************************************************************** PROCESSING OF IMAGES 76 ... 78 ****************************************************************************** USING 1 PROCESSORS *** DEFINITION OF SYMBOLS *** IER = ERROR CODE AFTER ACCESSING DATA IMAGE 0: NO ERROR -1: MAILBOX INCONSISTENT WITH DATA IMAGE -2: ILLEGAL OVERFLOW RECORD -3: WRONG DATA FORMAT >0: FORTRAN RUN TIME LIBRARY ERROR CODE 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 1.131 8920061 5 3319 1349 0 0.0469 0.1964 77 0 1.126 8924676 9 3357 1328 1 0.0479 0.2037 78 0 1.123 8924447 7 3298 1361 1 0.0469 0.2036 1123 OUT OF 1160 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: BEAM ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.41 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.17 CRYSTAL MOSAICITY (DEGREES) 0.201 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.002120 -0.001007 1.021033 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1530.76 1550.56 DETECTOR ORIGIN (PIXELS) AT 1525.65 1552.98 CRYSTAL TO DETECTOR DISTANCE (mm) 252.43 LAB COORDINATES OF DETECTOR X-AXIS 1.000000 0.000000 0.000000 LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 LAB COORDINATES OF ROTATION AXIS 0.999999 -0.000013 -0.001356 COORDINATES OF UNIT CELL A-AXIS 45.874 -3.079 -28.929 COORDINATES OF UNIT CELL B-AXIS -19.021 -49.063 -24.941 COORDINATES OF UNIT CELL C-AXIS -28.291 35.705 -48.662 REC. CELL PARAMETERS 0.018409 0.017173 0.015002 90.000 90.000 90.000 UNIT CELL PARAMETERS 54.322 58.233 66.657 90.000 90.000 90.000 SPACE GROUP NUMBER 19 ****************************************************************************** PROCESSING OF IMAGES 79 ... 81 ****************************************************************************** USING 1 PROCESSORS *** DEFINITION OF SYMBOLS *** IER = ERROR CODE AFTER ACCESSING DATA IMAGE 0: NO ERROR -1: MAILBOX INCONSISTENT WITH DATA IMAGE -2: ILLEGAL OVERFLOW RECORD -3: WRONG DATA FORMAT >0: FORTRAN RUN TIME LIBRARY ERROR CODE 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 79 0 1.129 8919896 8 3273 1369 1 0.0464 0.1869 80 0 1.127 8938513 3 3281 1322 3 0.0465 0.2020 81 0 1.127 8932310 6 3269 1317 1 0.0455 0.1957 1085 OUT OF 1122 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: BEAM ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.42 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.18 CRYSTAL MOSAICITY (DEGREES) 0.195 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.002089 -0.000947 1.021033 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1530.79 1550.51 DETECTOR ORIGIN (PIXELS) AT 1525.75 1552.79 CRYSTAL TO DETECTOR DISTANCE (mm) 252.43 LAB COORDINATES OF DETECTOR X-AXIS 1.000000 0.000000 0.000000 LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 LAB COORDINATES OF ROTATION AXIS 0.999999 -0.000013 -0.001356 COORDINATES OF UNIT CELL A-AXIS 45.877 -3.077 -28.931 COORDINATES OF UNIT CELL B-AXIS -19.017 -49.051 -24.940 COORDINATES OF UNIT CELL C-AXIS -28.292 35.709 -48.661 REC. CELL PARAMETERS 0.018408 0.017176 0.015002 90.000 90.000 90.000 UNIT CELL PARAMETERS 54.325 58.221 66.659 90.000 90.000 90.000 SPACE GROUP NUMBER 19 ****************************************************************************** PROCESSING OF IMAGES 82 ... 84 ****************************************************************************** USING 1 PROCESSORS *** DEFINITION OF SYMBOLS *** IER = ERROR CODE AFTER ACCESSING DATA IMAGE 0: NO ERROR -1: MAILBOX INCONSISTENT WITH DATA IMAGE -2: ILLEGAL OVERFLOW RECORD -3: WRONG DATA FORMAT >0: FORTRAN RUN TIME LIBRARY ERROR CODE 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 82 0 1.127 8921799 8 3305 1401 1 0.0469 0.1964 83 0 1.130 8924300 5 3382 1385 2 0.0458 0.2083 84 0 1.126 8931898 9 3321 1309 2 0.0468 0.1970 1146 OUT OF 1182 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: BEAM ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.43 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.18 CRYSTAL MOSAICITY (DEGREES) 0.201 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.001997 -0.000928 1.021033 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1530.76 1550.57 DETECTOR ORIGIN (PIXELS) AT 1525.94 1552.80 CRYSTAL TO DETECTOR DISTANCE (mm) 252.43 LAB COORDINATES OF DETECTOR X-AXIS 1.000000 0.000000 0.000000 LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 LAB COORDINATES OF ROTATION AXIS 0.999999 -0.000013 -0.001356 COORDINATES OF UNIT CELL A-AXIS 45.878 -3.076 -28.930 COORDINATES OF UNIT CELL B-AXIS -19.017 -49.074 -24.939 COORDINATES OF UNIT CELL C-AXIS -28.291 35.693 -48.661 REC. CELL PARAMETERS 0.018408 0.017170 0.015004 90.000 90.000 90.000 UNIT CELL PARAMETERS 54.324 58.239 66.650 90.000 90.000 90.000 SPACE GROUP NUMBER 19 ****************************************************************************** PROCESSING OF IMAGES 85 ... 87 ****************************************************************************** USING 1 PROCESSORS *** DEFINITION OF SYMBOLS *** IER = ERROR CODE AFTER ACCESSING DATA IMAGE 0: NO ERROR -1: MAILBOX INCONSISTENT WITH DATA IMAGE -2: ILLEGAL OVERFLOW RECORD -3: WRONG DATA FORMAT >0: FORTRAN RUN TIME LIBRARY ERROR CODE 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 85 0 1.129 8925745 2 3315 1383 1 0.0463 0.1976 86 0 1.127 8928762 2 3303 1360 1 0.0465 0.1980 87 0 1.130 8932423 5 3334 1347 0 0.0460 0.2053 1152 OUT OF 1185 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: BEAM ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.43 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.17 CRYSTAL MOSAICITY (DEGREES) 0.200 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.002032 -0.000986 1.021033 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1530.77 1550.53 DETECTOR ORIGIN (PIXELS) AT 1525.87 1552.91 CRYSTAL TO DETECTOR DISTANCE (mm) 252.43 LAB COORDINATES OF DETECTOR X-AXIS 1.000000 0.000000 0.000000 LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 LAB COORDINATES OF ROTATION AXIS 0.999999 -0.000013 -0.001356 COORDINATES OF UNIT CELL A-AXIS 45.877 -3.071 -28.931 COORDINATES OF UNIT CELL B-AXIS -19.018 -49.055 -24.951 COORDINATES OF UNIT CELL C-AXIS -28.290 35.714 -48.652 REC. CELL PARAMETERS 0.018408 0.017174 0.015003 90.000 90.000 90.000 UNIT CELL PARAMETERS 54.324 58.229 66.654 90.000 90.000 90.000 SPACE GROUP NUMBER 19 ****************************************************************************** PROCESSING OF IMAGES 88 ... 90 ****************************************************************************** USING 1 PROCESSORS *** DEFINITION OF SYMBOLS *** IER = ERROR CODE AFTER ACCESSING DATA IMAGE 0: NO ERROR -1: MAILBOX INCONSISTENT WITH DATA IMAGE -2: ILLEGAL OVERFLOW RECORD -3: WRONG DATA FORMAT >0: FORTRAN RUN TIME LIBRARY ERROR CODE 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 88 0 1.130 8920354 5 3385 1431 1 0.0463 0.2098 89 0 1.131 8934886 4 3455 1317 3 0.0464 0.2026 90 0 1.129 8922902 7 3419 1397 2 0.0463 0.2101 1075 OUT OF 1115 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: BEAM ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.43 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.17 CRYSTAL MOSAICITY (DEGREES) 0.208 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.002108 -0.000964 1.021033 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1530.72 1550.52 DETECTOR ORIGIN (PIXELS) AT 1525.64 1552.84 CRYSTAL TO DETECTOR DISTANCE (mm) 252.43 LAB COORDINATES OF DETECTOR X-AXIS 1.000000 0.000000 0.000000 LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 LAB COORDINATES OF ROTATION AXIS 0.999999 -0.000013 -0.001356 COORDINATES OF UNIT CELL A-AXIS 45.876 -3.071 -28.932 COORDINATES OF UNIT CELL B-AXIS -19.020 -49.051 -24.951 COORDINATES OF UNIT CELL C-AXIS -28.291 35.717 -48.651 REC. CELL PARAMETERS 0.018408 0.017174 0.015002 90.000 90.000 90.000 UNIT CELL PARAMETERS 54.324 58.227 66.656 90.000 90.000 90.000 SPACE GROUP NUMBER 19 ****************************************************************************** PROCESSING OF IMAGES 91 ... 93 ****************************************************************************** USING 1 PROCESSORS *** DEFINITION OF SYMBOLS *** IER = ERROR CODE AFTER ACCESSING DATA IMAGE 0: NO ERROR -1: MAILBOX INCONSISTENT WITH DATA IMAGE -2: ILLEGAL OVERFLOW RECORD -3: WRONG DATA FORMAT >0: FORTRAN RUN TIME LIBRARY ERROR CODE 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 1.128 8935038 6 3385 1335 2 0.0457 0.2076 92 0 1.126 8931537 5 3367 1389 1 0.0460 0.2009 93 0 1.127 8938022 6 3378 1352 2 0.0454 0.2038 1131 OUT OF 1166 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: BEAM ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.43 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.17 CRYSTAL MOSAICITY (DEGREES) 0.204 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.002064 -0.001038 1.021033 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1530.77 1550.52 DETECTOR ORIGIN (PIXELS) AT 1525.79 1553.02 CRYSTAL TO DETECTOR DISTANCE (mm) 252.43 LAB COORDINATES OF DETECTOR X-AXIS 1.000000 0.000000 0.000000 LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 LAB COORDINATES OF ROTATION AXIS 0.999999 -0.000013 -0.001356 COORDINATES OF UNIT CELL A-AXIS 45.878 -3.067 -28.933 COORDINATES OF UNIT CELL B-AXIS -19.018 -49.044 -24.956 COORDINATES OF UNIT CELL C-AXIS -28.292 35.725 -48.648 REC. CELL PARAMETERS 0.018407 0.017176 0.015002 90.000 90.000 90.000 UNIT CELL PARAMETERS 54.326 58.222 66.659 90.000 90.000 90.000 SPACE GROUP NUMBER 19 ****************************************************************************** PROCESSING OF IMAGES 94 ... 96 ****************************************************************************** USING 1 PROCESSORS *** DEFINITION OF SYMBOLS *** IER = ERROR CODE AFTER ACCESSING DATA IMAGE 0: NO ERROR -1: MAILBOX INCONSISTENT WITH DATA IMAGE -2: ILLEGAL OVERFLOW RECORD -3: WRONG DATA FORMAT >0: FORTRAN RUN TIME LIBRARY ERROR CODE 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 94 0 1.128 8936385 7 3390 1349 2 0.0460 0.2071 95 0 1.128 8928106 3 3376 1393 2 0.0459 0.2060 96 0 1.128 8940611 6 3381 1352 2 0.0451 0.2080 1140 OUT OF 1175 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: BEAM ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.44 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.18 CRYSTAL MOSAICITY (DEGREES) 0.207 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.002157 -0.001022 1.021033 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1530.78 1550.45 DETECTOR ORIGIN (PIXELS) AT 1525.58 1552.91 CRYSTAL TO DETECTOR DISTANCE (mm) 252.43 LAB COORDINATES OF DETECTOR X-AXIS 1.000000 0.000000 0.000000 LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 LAB COORDINATES OF ROTATION AXIS 0.999999 -0.000013 -0.001356 COORDINATES OF UNIT CELL A-AXIS 45.878 -3.065 -28.934 COORDINATES OF UNIT CELL B-AXIS -19.022 -49.027 -24.967 COORDINATES OF UNIT CELL C-AXIS -28.288 35.745 -48.641 REC. CELL PARAMETERS 0.018407 0.017178 0.015001 90.000 90.000 90.000 UNIT CELL PARAMETERS 54.327 58.214 66.662 90.000 90.000 90.000 SPACE GROUP NUMBER 19 ****************************************************************************** PROCESSING OF IMAGES 97 ... 99 ****************************************************************************** USING 1 PROCESSORS *** DEFINITION OF SYMBOLS *** IER = ERROR CODE AFTER ACCESSING DATA IMAGE 0: NO ERROR -1: MAILBOX INCONSISTENT WITH DATA IMAGE -2: ILLEGAL OVERFLOW RECORD -3: WRONG DATA FORMAT >0: FORTRAN RUN TIME LIBRARY ERROR CODE 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 97 0 1.122 8933010 5 3388 1356 0 0.0461 0.1943 98 0 1.127 8937248 8 3427 1332 0 0.0456 0.2085 99 0 1.126 8934942 3 3421 1383 2 0.0456 0.2137 1111 OUT OF 1144 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: BEAM ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.41 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.17 CRYSTAL MOSAICITY (DEGREES) 0.206 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.002028 -0.001017 1.021033 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1530.78 1550.50 DETECTOR ORIGIN (PIXELS) AT 1525.89 1552.95 CRYSTAL TO DETECTOR DISTANCE (mm) 252.43 LAB COORDINATES OF DETECTOR X-AXIS 1.000000 0.000000 0.000000 LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 LAB COORDINATES OF ROTATION AXIS 0.999999 -0.000013 -0.001356 COORDINATES OF UNIT CELL A-AXIS 45.878 -3.064 -28.935 COORDINATES OF UNIT CELL B-AXIS -19.021 -49.039 -24.966 COORDINATES OF UNIT CELL C-AXIS -28.290 35.736 -48.640 REC. CELL PARAMETERS 0.018407 0.017175 0.015002 90.000 90.000 90.000 UNIT CELL PARAMETERS 54.327 58.223 66.657 90.000 90.000 90.000 SPACE GROUP NUMBER 19 ****************************************************************************** PROCESSING OF IMAGES 100 ... 102 ****************************************************************************** USING 1 PROCESSORS *** DEFINITION OF SYMBOLS *** IER = ERROR CODE AFTER ACCESSING DATA IMAGE 0: NO ERROR -1: MAILBOX INCONSISTENT WITH DATA IMAGE -2: ILLEGAL OVERFLOW RECORD -3: WRONG DATA FORMAT >0: FORTRAN RUN TIME LIBRARY ERROR CODE 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 100 0 1.128 8935154 4 3372 1379 4 0.0452 0.2014 101 0 1.122 8933343 3 3344 1357 0 0.0460 0.2038 102 0 1.123 8932928 5 3339 1381 2 0.0464 0.2037 1121 OUT OF 1159 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: BEAM ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.43 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.17 CRYSTAL MOSAICITY (DEGREES) 0.203 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.002015 -0.001027 1.021033 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1530.80 1550.51 DETECTOR ORIGIN (PIXELS) AT 1525.94 1552.99 CRYSTAL TO DETECTOR DISTANCE (mm) 252.43 LAB COORDINATES OF DETECTOR X-AXIS 1.000000 0.000000 0.000000 LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 LAB COORDINATES OF ROTATION AXIS 0.999999 -0.000013 -0.001356 COORDINATES OF UNIT CELL A-AXIS 45.881 -3.069 -28.935 COORDINATES OF UNIT CELL B-AXIS -19.025 -49.037 -24.966 COORDINATES OF UNIT CELL C-AXIS -28.286 35.740 -48.643 REC. CELL PARAMETERS 0.018406 0.017175 0.015001 90.000 90.000 90.000 UNIT CELL PARAMETERS 54.329 58.223 66.660 90.000 90.000 90.000 SPACE GROUP NUMBER 19 ****************************************************************************** PROCESSING OF IMAGES 103 ... 105 ****************************************************************************** USING 1 PROCESSORS *** DEFINITION OF SYMBOLS *** IER = ERROR CODE AFTER ACCESSING DATA IMAGE 0: NO ERROR -1: MAILBOX INCONSISTENT WITH DATA IMAGE -2: ILLEGAL OVERFLOW RECORD -3: WRONG DATA FORMAT >0: FORTRAN RUN TIME LIBRARY ERROR CODE 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 103 0 1.124 8934562 4 3461 1360 2 0.0462 0.2052 104 0 1.123 8920304 10 3463 1402 2 0.0458 0.1986 105 0 1.123 8928443 10 3488 1392 2 0.0464 0.2327 1131 OUT OF 1164 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: BEAM ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.41 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.17 CRYSTAL MOSAICITY (DEGREES) 0.212 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.002092 -0.001007 1.021033 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1530.76 1550.47 DETECTOR ORIGIN (PIXELS) AT 1525.72 1552.90 CRYSTAL TO DETECTOR DISTANCE (mm) 252.43 LAB COORDINATES OF DETECTOR X-AXIS 1.000000 0.000000 0.000000 LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 LAB COORDINATES OF ROTATION AXIS 0.999999 -0.000013 -0.001356 COORDINATES OF UNIT CELL A-AXIS 45.882 -3.062 -28.936 COORDINATES OF UNIT CELL B-AXIS -19.025 -49.032 -24.977 COORDINATES OF UNIT CELL C-AXIS -28.286 35.750 -48.636 REC. CELL PARAMETERS 0.018406 0.017175 0.015001 90.000 90.000 90.000 UNIT CELL PARAMETERS 54.330 58.223 66.661 90.000 90.000 90.000 SPACE GROUP NUMBER 19 ****************************************************************************** PROCESSING OF IMAGES 106 ... 108 ****************************************************************************** USING 1 PROCESSORS *** DEFINITION OF SYMBOLS *** IER = ERROR CODE AFTER ACCESSING DATA IMAGE 0: NO ERROR -1: MAILBOX INCONSISTENT WITH DATA IMAGE -2: ILLEGAL OVERFLOW RECORD -3: WRONG DATA FORMAT >0: FORTRAN RUN TIME LIBRARY ERROR CODE 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 1.123 8930676 2 3416 1390 0 0.0450 0.2011 107 0 1.119 8942159 5 3450 1382 1 0.0447 0.2147 108 0 1.121 8933021 3 3408 1389 3 0.0458 0.2069 1102 OUT OF 1141 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: BEAM ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.40 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.18 CRYSTAL MOSAICITY (DEGREES) 0.208 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.002172 -0.001022 1.021033 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1530.77 1550.47 DETECTOR ORIGIN (PIXELS) AT 1525.53 1552.93 CRYSTAL TO DETECTOR DISTANCE (mm) 252.43 LAB COORDINATES OF DETECTOR X-AXIS 1.000000 0.000000 0.000000 LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 LAB COORDINATES OF ROTATION AXIS 0.999999 -0.000013 -0.001356 COORDINATES OF UNIT CELL A-AXIS 45.883 -3.066 -28.934 COORDINATES OF UNIT CELL B-AXIS -19.028 -49.026 -24.979 COORDINATES OF UNIT CELL C-AXIS -28.282 35.758 -48.638 REC. CELL PARAMETERS 0.018406 0.017176 0.015000 90.000 90.000 90.000 UNIT CELL PARAMETERS 54.330 58.220 66.665 90.000 90.000 90.000 SPACE GROUP NUMBER 19 ****************************************************************************** PROCESSING OF IMAGES 109 ... 111 ****************************************************************************** USING 1 PROCESSORS *** DEFINITION OF SYMBOLS *** IER = ERROR CODE AFTER ACCESSING DATA IMAGE 0: NO ERROR -1: MAILBOX INCONSISTENT WITH DATA IMAGE -2: ILLEGAL OVERFLOW RECORD -3: WRONG DATA FORMAT >0: FORTRAN RUN TIME LIBRARY ERROR CODE 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 109 0 1.122 8931479 6 3497 1378 0 0.0440 0.2175 110 0 1.117 8936311 7 3461 1383 0 0.0443 0.2184 111 0 1.124 8935889 4 3467 1384 2 0.0450 0.2069 1096 OUT OF 1137 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: BEAM ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.39 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.18 CRYSTAL MOSAICITY (DEGREES) 0.214 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.002063 -0.001075 1.021033 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1530.78 1550.48 DETECTOR ORIGIN (PIXELS) AT 1525.81 1553.07 CRYSTAL TO DETECTOR DISTANCE (mm) 252.43 LAB COORDINATES OF DETECTOR X-AXIS 1.000000 0.000000 0.000000 LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 LAB COORDINATES OF ROTATION AXIS 0.999999 -0.000013 -0.001356 COORDINATES OF UNIT CELL A-AXIS 45.884 -3.061 -28.937 COORDINATES OF UNIT CELL B-AXIS -19.025 -49.035 -24.980 COORDINATES OF UNIT CELL C-AXIS -28.288 35.753 -48.637 REC. CELL PARAMETERS 0.018405 0.017174 0.015001 90.000 90.000 90.000 UNIT CELL PARAMETERS 54.333 58.227 66.664 90.000 90.000 90.000 SPACE GROUP NUMBER 19 ****************************************************************************** PROCESSING OF IMAGES 112 ... 114 ****************************************************************************** USING 1 PROCESSORS *** DEFINITION OF SYMBOLS *** IER = ERROR CODE AFTER ACCESSING DATA IMAGE 0: NO ERROR -1: MAILBOX INCONSISTENT WITH DATA IMAGE -2: ILLEGAL OVERFLOW RECORD -3: WRONG DATA FORMAT >0: FORTRAN RUN TIME LIBRARY ERROR CODE 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 112 0 1.120 8932726 7 3502 1385 1 0.0451 0.2127 113 0 1.118 8926278 7 3475 1411 2 0.0451 0.2128 114 0 1.121 8928335 5 3514 1407 0 0.0451 0.2126 1137 OUT OF 1169 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: BEAM ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.40 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.17 CRYSTAL MOSAICITY (DEGREES) 0.213 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.002045 -0.001124 1.021033 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1530.79 1550.48 DETECTOR ORIGIN (PIXELS) AT 1525.87 1553.19 CRYSTAL TO DETECTOR DISTANCE (mm) 252.43 LAB COORDINATES OF DETECTOR X-AXIS 1.000000 0.000000 0.000000 LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 LAB COORDINATES OF ROTATION AXIS 0.999999 -0.000013 -0.001356 COORDINATES OF UNIT CELL A-AXIS 45.884 -3.057 -28.937 COORDINATES OF UNIT CELL B-AXIS -19.027 -49.028 -24.991 COORDINATES OF UNIT CELL C-AXIS -28.286 35.766 -48.631 REC. CELL PARAMETERS 0.018405 0.017174 0.015000 90.000 90.000 90.000 UNIT CELL PARAMETERS 54.333 58.226 66.666 90.000 90.000 90.000 SPACE GROUP NUMBER 19 ****************************************************************************** PROCESSING OF IMAGES 115 ... 117 ****************************************************************************** USING 1 PROCESSORS *** DEFINITION OF SYMBOLS *** IER = ERROR CODE AFTER ACCESSING DATA IMAGE 0: NO ERROR -1: MAILBOX INCONSISTENT WITH DATA IMAGE -2: ILLEGAL OVERFLOW RECORD -3: WRONG DATA FORMAT >0: FORTRAN RUN TIME LIBRARY ERROR CODE 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 115 0 1.118 8932493 5 3445 1410 1 0.0451 0.2125 116 0 1.115 8943474 3 3524 1352 1 0.0447 0.2099 117 0 1.116 8922166 4 3420 1457 1 0.0449 0.2106 1075 OUT OF 1111 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: BEAM ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.36 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.17 CRYSTAL MOSAICITY (DEGREES) 0.211 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.002012 -0.001110 1.021033 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1530.79 1550.47 DETECTOR ORIGIN (PIXELS) AT 1525.95 1553.14 CRYSTAL TO DETECTOR DISTANCE (mm) 252.43 LAB COORDINATES OF DETECTOR X-AXIS 1.000000 0.000000 0.000000 LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 LAB COORDINATES OF ROTATION AXIS 0.999999 -0.000013 -0.001356 COORDINATES OF UNIT CELL A-AXIS 45.886 -3.054 -28.938 COORDINATES OF UNIT CELL B-AXIS -19.027 -49.029 -24.996 COORDINATES OF UNIT CELL C-AXIS -28.288 35.771 -48.631 REC. CELL PARAMETERS 0.018404 0.017174 0.014999 90.000 90.000 90.000 UNIT CELL PARAMETERS 54.335 58.229 66.669 90.000 90.000 90.000 SPACE GROUP NUMBER 19 ****************************************************************************** PROCESSING OF IMAGES 118 ... 120 ****************************************************************************** USING 1 PROCESSORS *** DEFINITION OF SYMBOLS *** IER = ERROR CODE AFTER ACCESSING DATA IMAGE 0: NO ERROR -1: MAILBOX INCONSISTENT WITH DATA IMAGE -2: ILLEGAL OVERFLOW RECORD -3: WRONG DATA FORMAT >0: FORTRAN RUN TIME LIBRARY ERROR CODE 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 118 0 1.111 8930872 5 3429 1394 0 0.0451 0.2046 119 0 1.117 8932345 2 3348 1406 2 0.0446 0.2043 120 0 1.111 8932258 4 3387 1422 2 0.0451 0.2060 1119 OUT OF 1157 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: BEAM ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.37 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.16 CRYSTAL MOSAICITY (DEGREES) 0.205 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.002021 -0.001061 1.021033 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1530.77 1550.49 DETECTOR ORIGIN (PIXELS) AT 1525.90 1553.05 CRYSTAL TO DETECTOR DISTANCE (mm) 252.43 LAB COORDINATES OF DETECTOR X-AXIS 1.000000 0.000000 0.000000 LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 LAB COORDINATES OF ROTATION AXIS 0.999999 -0.000013 -0.001356 COORDINATES OF UNIT CELL A-AXIS 45.887 -3.053 -28.938 COORDINATES OF UNIT CELL B-AXIS -19.025 -49.033 -24.995 COORDINATES OF UNIT CELL C-AXIS -28.289 35.766 -48.631 REC. CELL PARAMETERS 0.018404 0.017173 0.015000 90.000 90.000 90.000 UNIT CELL PARAMETERS 54.336 58.232 66.667 90.000 90.000 90.000 SPACE GROUP NUMBER 19 ****************************************************************************** PROCESSING OF IMAGES 121 ... 123 ****************************************************************************** USING 1 PROCESSORS *** DEFINITION OF SYMBOLS *** IER = ERROR CODE AFTER ACCESSING DATA IMAGE 0: NO ERROR -1: MAILBOX INCONSISTENT WITH DATA IMAGE -2: ILLEGAL OVERFLOW RECORD -3: WRONG DATA FORMAT >0: FORTRAN RUN TIME LIBRARY ERROR CODE 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 1.115 8934822 5 3487 1372 0 0.0450 0.2094 122 0 1.113 8933887 8 3497 1415 1 0.0441 0.2178 123 0 1.112 8932587 6 3509 1386 2 0.0440 0.2129 1120 OUT OF 1157 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: BEAM ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.37 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.17 CRYSTAL MOSAICITY (DEGREES) 0.213 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.002064 -0.001152 1.021033 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1530.77 1550.50 DETECTOR ORIGIN (PIXELS) AT 1525.79 1553.27 CRYSTAL TO DETECTOR DISTANCE (mm) 252.43 LAB COORDINATES OF DETECTOR X-AXIS 1.000000 0.000000 0.000000 LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 LAB COORDINATES OF ROTATION AXIS 0.999999 -0.000013 -0.001356 COORDINATES OF UNIT CELL A-AXIS 45.891 -3.050 -28.941 COORDINATES OF UNIT CELL B-AXIS -19.025 -49.031 -25.001 COORDINATES OF UNIT CELL C-AXIS -28.292 35.776 -48.633 REC. CELL PARAMETERS 0.018403 0.017172 0.014998 90.000 90.000 90.000 UNIT CELL PARAMETERS 54.340 58.233 66.674 90.000 90.000 90.000 SPACE GROUP NUMBER 19 ****************************************************************************** PROCESSING OF IMAGES 124 ... 126 ****************************************************************************** USING 1 PROCESSORS *** DEFINITION OF SYMBOLS *** IER = ERROR CODE AFTER ACCESSING DATA IMAGE 0: NO ERROR -1: MAILBOX INCONSISTENT WITH DATA IMAGE -2: ILLEGAL OVERFLOW RECORD -3: WRONG DATA FORMAT >0: FORTRAN RUN TIME LIBRARY ERROR CODE 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 124 0 1.112 8921364 9 3436 1452 0 0.0452 0.2113 125 0 1.110 8927152 1 3441 1422 1 0.0453 0.2099 126 0 1.109 8943811 6 3470 1378 2 0.0456 0.2135 1158 OUT OF 1188 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: BEAM ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.39 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.17 CRYSTAL MOSAICITY (DEGREES) 0.212 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.002050 -0.001088 1.021034 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1530.79 1550.50 DETECTOR ORIGIN (PIXELS) AT 1525.85 1553.12 CRYSTAL TO DETECTOR DISTANCE (mm) 252.43 LAB COORDINATES OF DETECTOR X-AXIS 1.000000 0.000000 0.000000 LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 LAB COORDINATES OF ROTATION AXIS 0.999999 -0.000013 -0.001356 COORDINATES OF UNIT CELL A-AXIS 45.893 -3.050 -28.942 COORDINATES OF UNIT CELL B-AXIS -19.030 -49.034 -25.008 COORDINATES OF UNIT CELL C-AXIS -28.288 35.779 -48.628 REC. CELL PARAMETERS 0.018402 0.017170 0.014999 90.000 90.000 90.000 UNIT CELL PARAMETERS 54.343 58.240 66.671 90.000 90.000 90.000 SPACE GROUP NUMBER 19 ****************************************************************************** PROCESSING OF IMAGES 127 ... 129 ****************************************************************************** USING 1 PROCESSORS *** DEFINITION OF SYMBOLS *** IER = ERROR CODE AFTER ACCESSING DATA IMAGE 0: NO ERROR -1: MAILBOX INCONSISTENT WITH DATA IMAGE -2: ILLEGAL OVERFLOW RECORD -3: WRONG DATA FORMAT >0: FORTRAN RUN TIME LIBRARY ERROR CODE 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 127 0 1.109 8932674 3 3353 1428 1 0.0449 0.1939 128 0 1.109 8939465 5 3329 1400 0 0.0443 0.2121 129 0 1.109 8928950 5 3365 1414 1 0.0455 0.1994 1109 OUT OF 1139 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: BEAM ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.39 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.17 CRYSTAL MOSAICITY (DEGREES) 0.202 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.002000 -0.001043 1.021034 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1530.77 1550.49 DETECTOR ORIGIN (PIXELS) AT 1525.95 1553.00 CRYSTAL TO DETECTOR DISTANCE (mm) 252.43 LAB COORDINATES OF DETECTOR X-AXIS 1.000000 0.000000 0.000000 LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 LAB COORDINATES OF ROTATION AXIS 0.999999 -0.000013 -0.001356 COORDINATES OF UNIT CELL A-AXIS 45.896 -3.048 -28.944 COORDINATES OF UNIT CELL B-AXIS -19.026 -49.041 -25.004 COORDINATES OF UNIT CELL C-AXIS -28.291 35.768 -48.625 REC. CELL PARAMETERS 0.018401 0.017169 0.015001 90.000 90.000 90.000 UNIT CELL PARAMETERS 54.346 58.243 66.664 90.000 90.000 90.000 SPACE GROUP NUMBER 19 ****************************************************************************** PROCESSING OF IMAGES 130 ... 132 ****************************************************************************** USING 1 PROCESSORS *** DEFINITION OF SYMBOLS *** IER = ERROR CODE AFTER ACCESSING DATA IMAGE 0: NO ERROR -1: MAILBOX INCONSISTENT WITH DATA IMAGE -2: ILLEGAL OVERFLOW RECORD -3: WRONG DATA FORMAT >0: FORTRAN RUN TIME LIBRARY ERROR CODE 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 130 0 1.110 8929358 4 3394 1413 1 0.0447 0.2055 131 0 1.107 8928795 7 3428 1393 0 0.0452 0.2067 132 0 1.105 8928379 6 3394 1360 1 0.0454 0.2061 1108 OUT OF 1143 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: BEAM ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.40 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.17 CRYSTAL MOSAICITY (DEGREES) 0.206 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.001983 -0.001156 1.021034 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1530.78 1550.49 DETECTOR ORIGIN (PIXELS) AT 1526.00 1553.28 CRYSTAL TO DETECTOR DISTANCE (mm) 252.43 LAB COORDINATES OF DETECTOR X-AXIS 1.000000 0.000000 0.000000 LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 LAB COORDINATES OF ROTATION AXIS 0.999999 -0.000013 -0.001356 COORDINATES OF UNIT CELL A-AXIS 45.899 -3.043 -28.948 COORDINATES OF UNIT CELL B-AXIS -19.023 -49.043 -25.006 COORDINATES OF UNIT CELL C-AXIS -28.301 35.774 -48.632 REC. CELL PARAMETERS 0.018399 0.017169 0.014998 90.000 90.000 90.000 UNIT CELL PARAMETERS 54.350 58.244 66.677 90.000 90.000 90.000 SPACE GROUP NUMBER 19 ****************************************************************************** PROCESSING OF IMAGES 133 ... 135 ****************************************************************************** USING 1 PROCESSORS *** DEFINITION OF SYMBOLS *** IER = ERROR CODE AFTER ACCESSING DATA IMAGE 0: NO ERROR -1: MAILBOX INCONSISTENT WITH DATA IMAGE -2: ILLEGAL OVERFLOW RECORD -3: WRONG DATA FORMAT >0: FORTRAN RUN TIME LIBRARY ERROR CODE 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 133 0 1.103 8933934 3 3403 1376 2 0.0445 0.2048 134 0 1.105 8925520 6 3393 1420 1 0.0446 0.2007 135 0 1.104 8932276 5 3397 1401 0 0.0447 0.2141 1135 OUT OF 1171 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: BEAM ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.36 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.16 CRYSTAL MOSAICITY (DEGREES) 0.207 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.001988 -0.001024 1.021034 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1530.78 1550.44 DETECTOR ORIGIN (PIXELS) AT 1525.99 1552.91 CRYSTAL TO DETECTOR DISTANCE (mm) 252.43 LAB COORDINATES OF DETECTOR X-AXIS 1.000000 0.000000 0.000000 LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 LAB COORDINATES OF ROTATION AXIS 0.999999 -0.000013 -0.001356 COORDINATES OF UNIT CELL A-AXIS 45.904 -3.045 -28.949 COORDINATES OF UNIT CELL B-AXIS -19.023 -49.048 -25.006 COORDINATES OF UNIT CELL C-AXIS -28.297 35.767 -48.631 REC. CELL PARAMETERS 0.018398 0.017168 0.014999 90.000 90.000 90.000 UNIT CELL PARAMETERS 54.355 58.249 66.671 90.000 90.000 90.000 SPACE GROUP NUMBER 19 147704 REFLECTIONS SAVED ON FILE "INTEGRATE.HKL" total cpu time used 803.0 sec total elapsed wall-clock time 2321.6 sec ***** CORRECT ***** (XDS VERSION November 2005) 20-Jun-2006 INPUT PARAMETER VALUES ---------------------- SPACE_GROUP_NUMBER= 19 UNIT_CELL_CONSTANTS= 54.15 58.28 66.69 90.000 90.000 90.000 FRIEDEL'S_LAW=TRUE PROFILE_FITTING= TRUE OVERLOAD= 65000 MINPK= 75.0 WFAC1= 1.0 INCLUDE_RESOLUTION_RANGE= 50.000 0.000 NAME_TEMPLATE_OF_DATA_FRAMES= ../tryp_7_???.img DATA_RANGE= 1 135 ROTATION_AXIS= 0.999999 -0.000013 -0.001356 OSCILLATION_RANGE= 1.000000 STARTING_ANGLE= 0.000 STARTING_FRAME= 1 X-RAY_WAVELENGTH= 0.979400 INCIDENT_BEAM_DIRECTION= 0.002126 -0.001034 1.021031 FRACTION_OF_POLARIZATION= 0.980 POLARIZATION_PLANE_NORMAL= 0.000000 1.000000 0.000000 AIR= 0.00100 DETECTOR=ADSC DIRECTION_OF_DETECTOR_X-AXIS= 1.00000 0.00000 0.00000 DIRECTION_OF_DETECTOR_Y-AXIS= 0.00000 1.00000 0.00000 DETECTOR_DISTANCE= 252.426 ORGX= 1525.66 ORGY= 1552.92 NX= 3072 NY= 3072 QX= 0.102600 QY= 0.102600 BEAM_DIVERGENCE_E.S.D.= 0.040 REFLECTING_RANGE_E.S.D.= 0.149 MAXIMUM_ERROR_OF_SPOT_POSITION= 3.0 REFERENCE_DATA_SET= 147704 REFLECTIONS ON FILE "INTEGRATE.HKL" 0 REFLECTIONS INCOMPLETE OR OUTSIDE IMAGE RANGE 1 ... 135 843 OVERLOADED REFLECTIONS (IGNORED) 0 REFLECTIONS OUTSIDE ACCEPTED RESOLUTION RANGES (IGNORED) 0 REFLECTIONS REJECTED AS REQUESTED FROM FILE "REMOVE.HKL" 146861 REFLECTIONS ACCEPTED THE DATA COLLECTION STATISTICS REPORTED BELOW ASSUMES: SPACE_GROUP_NUMBER= 19 UNIT_CELL_CONSTANTS= 54.33 58.24 66.68 90.000 90.000 90.000 cpu time used 29.4 sec elapsed wall-clock time 29.4 sec Total elapsed wall-clock time for XDS 2355.1 sec