***** 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" 23682 NUMBER OF TRUSTED PIXELS IN "BKGPIX.pck" 9321555 MEAN VALUE OF TRUSTED PIXELS IN "BKGPIX.pck" 51.259 cpu time used 3.9 sec elapsed wall-clock time 4.0 sec ***** INTEGRATE ***** (XDS VERSION November 2005) 20-Jun-2006 PROFILE_FITTING= TRUE NAME_TEMPLATE_OF_DATA_FRAMES=../tryp_11_???.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 0.00058-0.00146 X-RAY_WAVELENGTH= 0.97940 ANGSTROM INCIDENT_BEAM_DIRECTION= 0.002134 -0.001095 1.021031 SPACE_GROUP_NUMBER= 19 UNIT_CELL_CONSTANTS= 54.38 58.26 66.69 90.000 90.000 90.000 RESOLUTION RANGE RECORDED BY DETECTOR (ANGSTROM) 49.997 1.383 NUMBER OF TRUSTED DETECTOR PIXELS 9321555 MEAN CONTENTS OF TRUSTED PIXELS IN BACKGROUND TABLE 51.259 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= 0.25 ****************************************************************************** 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 1.023 9159654 0 2120 1090 2 0.0363 0.0989 2 0 1.021 9158974 1 2146 1093 4 0.0370 0.0910 3 0 1.022 9155963 0 2125 1103 2 0.0369 0.0870 966 OUT OF 995 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: BEAM ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.33 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.11 CRYSTAL MOSAICITY (DEGREES) 0.092 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.002121 -0.001004 1.021031 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1530.64 1550.67 DETECTOR ORIGIN (PIXELS) AT 1525.53 1553.09 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 0.000580 -0.001462 COORDINATES OF UNIT CELL A-AXIS 54.330 0.914 2.017 COORDINATES OF UNIT CELL B-AXIS -0.902 -39.954 42.397 COORDINATES OF UNIT CELL C-AXIS 2.512 -48.520 -45.671 REC. CELL PARAMETERS 0.018391 0.017164 0.014997 90.000 90.000 90.000 UNIT CELL PARAMETERS 54.375 58.263 66.681 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 1.022 9160285 2 2127 1080 1 0.0368 0.0893 5 0 1.023 9155017 1 2137 1120 3 0.0367 0.0849 6 0 1.025 9161823 0 2143 1076 3 0.0376 0.0995 1028 OUT OF 1056 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: BEAM ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.32 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.11 CRYSTAL MOSAICITY (DEGREES) 0.091 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.002133 -0.001036 1.021031 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1530.63 1550.62 DETECTOR ORIGIN (PIXELS) AT 1525.49 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 0.000580 -0.001462 COORDINATES OF UNIT CELL A-AXIS 54.330 0.915 2.012 COORDINATES OF UNIT CELL B-AXIS -0.897 -39.954 42.389 COORDINATES OF UNIT CELL C-AXIS 2.509 -48.519 -45.680 REC. CELL PARAMETERS 0.018391 0.017165 0.014996 90.000 90.000 90.000 UNIT CELL PARAMETERS 54.375 58.258 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 1.021 9155514 1 2143 1116 2 0.0369 0.0857 8 0 1.024 9159145 1 2141 1088 1 0.0367 0.1059 9 0 1.033 9157651 1 2144 1105 1 0.0364 0.0906 973 OUT OF 1000 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: BEAM ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.30 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.13 CRYSTAL MOSAICITY (DEGREES) 0.094 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.002093 -0.000938 1.021031 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1530.64 1550.65 DETECTOR ORIGIN (PIXELS) AT 1525.59 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 0.000580 -0.001462 COORDINATES OF UNIT CELL A-AXIS 54.329 0.912 2.018 COORDINATES OF UNIT CELL B-AXIS -0.904 -39.950 42.405 COORDINATES OF UNIT CELL C-AXIS 2.511 -48.523 -45.661 REC. CELL PARAMETERS 0.018391 0.017163 0.014998 90.000 90.000 90.000 UNIT CELL PARAMETERS 54.374 58.266 66.676 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 1.031 9154835 0 2142 1103 2 0.0368 0.0951 11 0 1.029 9162389 0 2152 1084 2 0.0366 0.0961 12 0 1.032 9159117 0 2156 1103 2 0.0355 0.0927 982 OUT OF 1008 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: BEAM ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.30 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.11 CRYSTAL MOSAICITY (DEGREES) 0.095 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.002061 -0.000971 1.021032 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1530.65 1550.67 DETECTOR ORIGIN (PIXELS) AT 1525.68 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 0.000580 -0.001462 COORDINATES OF UNIT CELL A-AXIS 54.329 0.912 2.024 COORDINATES OF UNIT CELL B-AXIS -0.910 -39.952 42.404 COORDINATES OF UNIT CELL C-AXIS 2.516 -48.519 -45.658 REC. CELL PARAMETERS 0.018391 0.017162 0.014999 90.000 90.000 90.000 UNIT CELL PARAMETERS 54.374 58.268 66.671 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 1.032 9155257 0 2121 1086 3 0.0366 0.0914 14 0 1.031 9159344 0 2149 1077 1 0.0371 0.0947 15 0 1.036 9148941 0 2147 1123 1 0.0379 0.0953 986 OUT OF 1008 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: BEAM ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.32 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.11 CRYSTAL MOSAICITY (DEGREES) 0.094 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.002079 -0.000927 1.021032 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1530.64 1550.66 DETECTOR ORIGIN (PIXELS) AT 1525.63 1552.89 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 0.000580 -0.001462 COORDINATES OF UNIT CELL A-AXIS 54.328 0.912 2.017 COORDINATES OF UNIT CELL B-AXIS -0.904 -39.948 42.408 COORDINATES OF UNIT CELL C-AXIS 2.510 -48.521 -45.653 REC. CELL PARAMETERS 0.018391 0.017162 0.014999 90.000 90.000 90.000 UNIT CELL PARAMETERS 54.373 58.267 66.669 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 1.035 9152576 1 2214 1096 2 0.0377 0.1023 17 0 1.042 9162995 0 2190 1096 1 0.0365 0.0958 18 0 1.044 9156316 1 2198 1094 0 0.0378 0.0965 999 OUT OF 1028 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: BEAM ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.31 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.11 CRYSTAL MOSAICITY (DEGREES) 0.098 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.002089 -0.000979 1.021032 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1530.66 1550.64 DETECTOR ORIGIN (PIXELS) AT 1525.63 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 0.000580 -0.001462 COORDINATES OF UNIT CELL A-AXIS 54.330 0.912 2.013 COORDINATES OF UNIT CELL B-AXIS -0.901 -39.951 42.404 COORDINATES OF UNIT CELL C-AXIS 2.506 -48.518 -45.657 REC. CELL PARAMETERS 0.018391 0.017162 0.014999 90.000 90.000 90.000 UNIT CELL PARAMETERS 54.375 58.267 66.670 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 1.041 9151546 0 2263 1154 5 0.0371 0.1066 20 0 1.043 9159338 0 2218 1075 2 0.0378 0.0965 21 0 1.048 9148991 3 2271 1156 1 0.0376 0.1057 972 OUT OF 996 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: BEAM ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.32 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.12 CRYSTAL MOSAICITY (DEGREES) 0.103 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.002029 -0.000935 1.021032 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1530.65 1550.62 DETECTOR ORIGIN (PIXELS) AT 1525.76 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 0.000580 -0.001462 COORDINATES OF UNIT CELL A-AXIS 54.328 0.910 2.020 COORDINATES OF UNIT CELL B-AXIS -0.908 -39.950 42.408 COORDINATES OF UNIT CELL C-AXIS 2.510 -48.518 -45.652 REC. CELL PARAMETERS 0.018391 0.017162 0.015000 90.000 90.000 90.000 UNIT CELL PARAMETERS 54.373 58.268 66.666 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 1.048 9155787 1 2265 1128 2 0.0368 0.1079 23 0 1.048 9148629 0 2315 1155 1 0.0372 0.1116 24 0 1.051 9152512 0 2279 1133 2 0.0374 0.1031 1061 OUT OF 1082 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: BEAM ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.31 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.13 CRYSTAL MOSAICITY (DEGREES) 0.108 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.002072 -0.000982 1.021032 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1530.67 1550.65 DETECTOR ORIGIN (PIXELS) AT 1525.68 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 0.000580 -0.001462 COORDINATES OF UNIT CELL A-AXIS 54.327 0.907 2.021 COORDINATES OF UNIT CELL B-AXIS -0.910 -39.955 42.403 COORDINATES OF UNIT CELL C-AXIS 2.508 -48.509 -45.654 REC. CELL PARAMETERS 0.018392 0.017162 0.015001 90.000 90.000 90.000 UNIT CELL PARAMETERS 54.372 58.269 66.661 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 1.061 9148047 0 2315 1135 2 0.0376 0.1103 26 0 1.065 9158762 0 2306 1080 0 0.0372 0.1124 27 0 1.063 9144822 1 2312 1180 0 0.0369 0.1051 974 OUT OF 1003 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: BEAM ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.28 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.12 CRYSTAL MOSAICITY (DEGREES) 0.109 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.002036 -0.000947 1.021032 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1530.69 1550.62 DETECTOR ORIGIN (PIXELS) AT 1525.78 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 0.000580 -0.001462 COORDINATES OF UNIT CELL A-AXIS 54.328 0.911 2.014 COORDINATES OF UNIT CELL B-AXIS -0.902 -39.952 42.406 COORDINATES OF UNIT CELL C-AXIS 2.505 -48.508 -45.648 REC. CELL PARAMETERS 0.018392 0.017162 0.015002 90.000 90.000 90.000 UNIT CELL PARAMETERS 54.373 58.269 66.656 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 1.067 9154707 1 2361 1105 2 0.0372 0.1165 29 0 1.069 9150767 0 2355 1107 1 0.0373 0.1112 30 0 1.073 9147658 0 2390 1138 1 0.0369 0.1112 1020 OUT OF 1040 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: BEAM ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.29 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.12 CRYSTAL MOSAICITY (DEGREES) 0.113 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.002036 -0.000987 1.021032 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1530.67 1550.61 DETECTOR ORIGIN (PIXELS) AT 1525.76 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 0.000580 -0.001462 COORDINATES OF UNIT CELL A-AXIS 54.327 0.913 2.018 COORDINATES OF UNIT CELL B-AXIS -0.904 -39.950 42.407 COORDINATES OF UNIT CELL C-AXIS 2.510 -48.513 -45.648 REC. CELL PARAMETERS 0.018392 0.017162 0.015002 90.000 90.000 90.000 UNIT CELL PARAMETERS 54.372 58.268 66.660 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 1.082 9161308 0 2353 1111 0 0.0363 0.1125 32 0 1.082 9153963 0 2345 1124 0 0.0368 0.1118 33 0 1.084 9144349 1 2407 1162 1 0.0374 0.1122 1015 OUT OF 1038 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: BEAM ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.29 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.12 CRYSTAL MOSAICITY (DEGREES) 0.112 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.002061 -0.000953 1.021032 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1530.68 1550.59 DETECTOR ORIGIN (PIXELS) AT 1525.71 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 0.000580 -0.001462 COORDINATES OF UNIT CELL A-AXIS 54.326 0.908 2.017 COORDINATES OF UNIT CELL B-AXIS -0.906 -39.953 42.405 COORDINATES OF UNIT CELL C-AXIS 2.506 -48.508 -45.649 REC. CELL PARAMETERS 0.018392 0.017162 0.015002 90.000 90.000 90.000 UNIT CELL PARAMETERS 54.371 58.269 66.657 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 1.089 9149348 1 2426 1137 0 0.0380 0.1182 35 0 1.086 9153481 0 2379 1174 0 0.0375 0.1214 36 0 1.085 9148867 0 2444 1150 0 0.0375 0.1155 1057 OUT OF 1091 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: BEAM ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.31 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.13 CRYSTAL MOSAICITY (DEGREES) 0.118 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.002084 -0.001024 1.021032 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1530.69 1550.59 DETECTOR ORIGIN (PIXELS) AT 1525.66 1553.06 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 0.000580 -0.001462 COORDINATES OF UNIT CELL A-AXIS 54.326 0.907 2.018 COORDINATES OF UNIT CELL B-AXIS -0.908 -39.958 42.397 COORDINATES OF UNIT CELL C-AXIS 2.506 -48.502 -45.657 REC. CELL PARAMETERS 0.018392 0.017162 0.015002 90.000 90.000 90.000 UNIT CELL PARAMETERS 54.371 58.267 66.658 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 1.089 9147774 1 2422 1155 0 0.0366 0.1138 38 0 1.091 9159304 0 2355 1127 1 0.0378 0.1122 39 0 1.095 9151324 1 2367 1157 0 0.0370 0.1190 1028 OUT OF 1051 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: BEAM ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.33 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.13 CRYSTAL MOSAICITY (DEGREES) 0.115 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.002111 -0.000981 1.021032 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1530.65 1550.58 DETECTOR ORIGIN (PIXELS) AT 1525.56 1552.94 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 0.000580 -0.001462 COORDINATES OF UNIT CELL A-AXIS 54.326 0.910 2.013 COORDINATES OF UNIT CELL B-AXIS -0.901 -39.952 42.402 COORDINATES OF UNIT CELL C-AXIS 2.504 -48.499 -45.644 REC. CELL PARAMETERS 0.018392 0.017163 0.015005 90.000 90.000 90.000 UNIT CELL PARAMETERS 54.371 58.266 66.646 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 1.093 9153579 1 2315 1131 0 0.0363 0.1079 41 0 1.102 9146214 0 2347 1146 0 0.0377 0.1107 42 0 1.094 9149419 0 2369 1154 0 0.0372 0.1172 1050 OUT OF 1074 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: BEAM ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.29 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.12 CRYSTAL MOSAICITY (DEGREES) 0.112 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.002054 -0.000986 1.021032 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1530.69 1550.57 DETECTOR ORIGIN (PIXELS) AT 1525.74 1552.94 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 0.000580 -0.001462 COORDINATES OF UNIT CELL A-AXIS 54.325 0.910 2.016 COORDINATES OF UNIT CELL B-AXIS -0.904 -39.956 42.399 COORDINATES OF UNIT CELL C-AXIS 2.506 -48.496 -45.649 REC. CELL PARAMETERS 0.018393 0.017162 0.015004 90.000 90.000 90.000 UNIT CELL PARAMETERS 54.370 58.267 66.648 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 1.106 9145110 2 2434 1174 1 0.0373 0.1168 44 0 1.111 9143336 0 2441 1178 0 0.0374 0.1263 45 0 1.107 9148415 1 2447 1134 1 0.0366 0.1097 1069 OUT OF 1102 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: BEAM ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.30 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.12 CRYSTAL MOSAICITY (DEGREES) 0.118 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.002082 -0.000983 1.021032 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1530.68 1550.55 DETECTOR ORIGIN (PIXELS) AT 1525.66 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 0.000580 -0.001462 COORDINATES OF UNIT CELL A-AXIS 54.325 0.908 2.020 COORDINATES OF UNIT CELL B-AXIS -0.908 -39.957 42.396 COORDINATES OF UNIT CELL C-AXIS 2.508 -48.496 -45.651 REC. CELL PARAMETERS 0.018392 0.017163 0.015004 90.000 90.000 90.000 UNIT CELL PARAMETERS 54.371 58.265 66.649 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 1.126 9143473 2 2416 1157 0 0.0373 0.1137 47 0 1.115 9149562 0 2401 1144 0 0.0369 0.1152 48 0 1.113 9149763 1 2397 1153 1 0.0363 0.1196 1034 OUT OF 1061 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: BEAM ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.31 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.13 CRYSTAL MOSAICITY (DEGREES) 0.116 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.002061 -0.000978 1.021032 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1530.69 1550.54 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 0.000580 -0.001462 COORDINATES OF UNIT CELL A-AXIS 54.326 0.907 2.022 COORDINATES OF UNIT CELL B-AXIS -0.911 -39.959 42.392 COORDINATES OF UNIT CELL C-AXIS 2.509 -48.483 -45.647 REC. CELL PARAMETERS 0.018392 0.017163 0.015007 90.000 90.000 90.000 UNIT CELL PARAMETERS 54.371 58.264 66.637 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 1.109 9146327 1 2413 1123 0 0.0370 0.1129 50 0 1.112 9146461 0 2417 1139 0 0.0375 0.1238 51 0 1.115 9141125 1 2412 1185 0 0.0371 0.1163 1032 OUT OF 1056 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: BEAM ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.30 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.13 CRYSTAL MOSAICITY (DEGREES) 0.118 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.002025 -0.000989 1.021032 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1530.70 1550.53 DETECTOR ORIGIN (PIXELS) AT 1525.82 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 0.000580 -0.001462 COORDINATES OF UNIT CELL A-AXIS 54.326 0.914 2.015 COORDINATES OF UNIT CELL B-AXIS -0.900 -39.962 42.389 COORDINATES OF UNIT CELL C-AXIS 2.509 -48.478 -45.649 REC. CELL PARAMETERS 0.018392 0.017163 0.015007 90.000 90.000 90.000 UNIT CELL PARAMETERS 54.371 58.263 66.635 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 1.119 9144151 0 2424 1161 0 0.0375 0.1233 53 0 1.120 9145807 0 2447 1135 2 0.0389 0.1141 54 0 1.119 9150447 1 2410 1115 1 0.0376 0.1175 1031 OUT OF 1060 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: BEAM ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.31 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.13 CRYSTAL MOSAICITY (DEGREES) 0.118 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.002034 -0.000990 1.021032 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1530.70 1550.54 DETECTOR ORIGIN (PIXELS) AT 1525.80 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 0.000580 -0.001462 COORDINATES OF UNIT CELL A-AXIS 54.325 0.914 2.016 COORDINATES OF UNIT CELL B-AXIS -0.901 -39.959 42.389 COORDINATES OF UNIT CELL C-AXIS 2.510 -48.489 -45.656 REC. CELL PARAMETERS 0.018393 0.017164 0.015004 90.000 90.000 90.000 UNIT CELL PARAMETERS 54.370 58.262 66.648 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 1.120 9152759 1 2365 1141 1 0.0376 0.1097 56 0 1.125 9155304 0 2350 1096 1 0.0376 0.1119 57 0 1.126 9152679 0 2371 1118 1 0.0381 0.1175 1001 OUT OF 1027 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: BEAM ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.34 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.13 CRYSTAL MOSAICITY (DEGREES) 0.113 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.002120 -0.000997 1.021032 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1530.66 1550.52 DETECTOR ORIGIN (PIXELS) AT 1525.55 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 0.000580 -0.001462 COORDINATES OF UNIT CELL A-AXIS 54.326 0.906 2.022 COORDINATES OF UNIT CELL B-AXIS -0.911 -39.968 42.382 COORDINATES OF UNIT CELL C-AXIS 2.508 -48.476 -45.661 REC. CELL PARAMETERS 0.018392 0.017164 0.015006 90.000 90.000 90.000 UNIT CELL PARAMETERS 54.371 58.262 66.642 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 1.121 9148712 0 2352 1150 0 0.0384 0.1131 59 0 1.125 9154723 1 2359 1108 1 0.0376 0.1088 60 0 1.126 9159060 0 2329 1096 0 0.0375 0.1123 993 OUT OF 1025 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: BEAM ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.33 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.12 CRYSTAL MOSAICITY (DEGREES) 0.111 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.002046 -0.001031 1.021032 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1530.70 1550.55 DETECTOR ORIGIN (PIXELS) AT 1525.77 1553.04 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 0.000580 -0.001462 COORDINATES OF UNIT CELL A-AXIS 54.326 0.907 2.023 COORDINATES OF UNIT CELL B-AXIS -0.911 -39.973 42.375 COORDINATES OF UNIT CELL C-AXIS 2.510 -48.478 -45.676 REC. CELL PARAMETERS 0.018392 0.017164 0.015003 90.000 90.000 90.000 UNIT CELL PARAMETERS 54.371 58.260 66.653 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 1.134 9146184 1 2335 1141 2 0.0374 0.1146 62 0 1.126 9148688 1 2370 1119 0 0.0376 0.1072 63 0 1.127 9156075 0 2302 1092 1 0.0376 0.1107 1004 OUT OF 1034 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: BEAM ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.34 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.12 CRYSTAL MOSAICITY (DEGREES) 0.111 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.002034 -0.001040 1.021032 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1530.70 1550.53 DETECTOR ORIGIN (PIXELS) AT 1525.80 1553.04 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 0.000580 -0.001462 COORDINATES OF UNIT CELL A-AXIS 54.328 0.911 2.020 COORDINATES OF UNIT CELL B-AXIS -0.905 -39.975 42.373 COORDINATES OF UNIT CELL C-AXIS 2.511 -48.467 -45.672 REC. CELL PARAMETERS 0.018391 0.017164 0.015005 90.000 90.000 90.000 UNIT CELL PARAMETERS 54.373 58.260 66.643 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 1.126 9156649 1 2342 1085 1 0.0371 0.1115 65 0 1.128 9150151 2 2397 1114 0 0.0380 0.1136 66 0 1.133 9157055 0 2335 1052 2 0.0375 0.1145 1006 OUT OF 1032 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: BEAM ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.32 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.13 CRYSTAL MOSAICITY (DEGREES) 0.113 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.002021 -0.001086 1.021032 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1530.68 1550.58 DETECTOR ORIGIN (PIXELS) AT 1525.82 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 0.000580 -0.001462 COORDINATES OF UNIT CELL A-AXIS 54.326 0.910 2.022 COORDINATES OF UNIT CELL B-AXIS -0.908 -39.970 42.373 COORDINATES OF UNIT CELL C-AXIS 2.512 -48.479 -45.676 REC. CELL PARAMETERS 0.018392 0.017165 0.015003 90.000 90.000 90.000 UNIT CELL PARAMETERS 54.371 58.258 66.655 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 1.135 9147311 0 2358 1116 2 0.0380 0.0966 68 0 1.133 9152496 1 2350 1072 1 0.0379 0.1227 69 0 1.135 9150530 0 2328 1130 1 0.0387 0.1139 959 OUT OF 979 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: BEAM ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.34 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.13 CRYSTAL MOSAICITY (DEGREES) 0.111 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.001960 -0.001034 1.021032 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1530.70 1550.58 DETECTOR ORIGIN (PIXELS) AT 1525.98 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 0.000580 -0.001462 COORDINATES OF UNIT CELL A-AXIS 54.326 0.911 2.021 COORDINATES OF UNIT CELL B-AXIS -0.906 -39.972 42.371 COORDINATES OF UNIT CELL C-AXIS 2.513 -48.480 -45.682 REC. CELL PARAMETERS 0.018392 0.017165 0.015002 90.000 90.000 90.000 UNIT CELL PARAMETERS 54.372 58.257 66.660 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 1.136 9145453 0 2346 1131 0 0.0393 0.0995 71 0 1.138 9156731 1 2335 1100 0 0.0375 0.1168 72 0 1.139 9146525 1 2347 1155 0 0.0387 0.1165 979 OUT OF 1011 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: BEAM ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.35 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.13 CRYSTAL MOSAICITY (DEGREES) 0.111 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.001926 -0.000934 1.021032 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1530.72 1550.56 DETECTOR ORIGIN (PIXELS) AT 1526.08 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 0.000580 -0.001462 COORDINATES OF UNIT CELL A-AXIS 54.327 0.913 2.025 COORDINATES OF UNIT CELL B-AXIS -0.907 -39.973 42.369 COORDINATES OF UNIT CELL C-AXIS 2.517 -48.477 -45.682 REC. CELL PARAMETERS 0.018392 0.017165 0.015002 90.000 90.000 90.000 UNIT CELL PARAMETERS 54.372 58.256 66.658 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 1.143 9154416 1 2307 1101 3 0.0385 0.1086 74 0 1.136 9149501 1 2295 1147 3 0.0368 0.1094 75 0 1.138 9153378 1 2323 1073 1 0.0379 0.1019 1016 OUT OF 1049 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: BEAM ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.35 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.12 CRYSTAL MOSAICITY (DEGREES) 0.107 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.001963 -0.000966 1.021032 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1530.70 1550.55 DETECTOR ORIGIN (PIXELS) AT 1525.97 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 0.000580 -0.001462 COORDINATES OF UNIT CELL A-AXIS 54.329 0.917 2.016 COORDINATES OF UNIT CELL B-AXIS -0.898 -39.966 42.373 COORDINATES OF UNIT CELL C-AXIS 2.512 -48.483 -45.675 REC. CELL PARAMETERS 0.018391 0.017166 0.015002 90.000 90.000 90.000 UNIT CELL PARAMETERS 54.374 58.254 66.657 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 1.137 9143545 0 2409 1142 0 0.0371 0.1163 77 0 1.138 9155058 1 2378 1085 0 0.0379 0.1127 78 0 1.140 9153045 0 2410 1125 1 0.0375 0.1162 959 OUT OF 985 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: BEAM ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.34 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.12 CRYSTAL MOSAICITY (DEGREES) 0.115 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.001961 -0.001004 1.021032 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1530.71 1550.55 DETECTOR ORIGIN (PIXELS) AT 1525.99 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 0.000580 -0.001462 COORDINATES OF UNIT CELL A-AXIS 54.328 0.909 2.022 COORDINATES OF UNIT CELL B-AXIS -0.908 -39.976 42.365 COORDINATES OF UNIT CELL C-AXIS 2.512 -48.473 -45.686 REC. CELL PARAMETERS 0.018391 0.017166 0.015002 90.000 90.000 90.000 UNIT CELL PARAMETERS 54.374 58.256 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 1.144 9145729 0 2371 1141 1 0.0377 0.1058 80 0 1.147 9147144 1 2375 1113 0 0.0372 0.1173 81 0 1.140 9149760 1 2347 1124 1 0.0368 0.1172 994 OUT OF 1020 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: BEAM ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.34 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.13 CRYSTAL MOSAICITY (DEGREES) 0.113 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.001940 -0.001013 1.021032 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1530.71 1550.57 DETECTOR ORIGIN (PIXELS) AT 1526.03 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 0.000580 -0.001462 COORDINATES OF UNIT CELL A-AXIS 54.329 0.913 2.024 COORDINATES OF UNIT CELL B-AXIS -0.907 -39.975 42.365 COORDINATES OF UNIT CELL C-AXIS 2.517 -48.472 -45.683 REC. CELL PARAMETERS 0.018391 0.017166 0.015003 90.000 90.000 90.000 UNIT CELL PARAMETERS 54.374 58.255 66.654 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 1.135 9151946 1 2280 1112 0 0.0378 0.1089 83 0 1.140 9154570 0 2280 1089 1 0.0374 0.1131 84 0 1.138 9151251 2 2298 1098 0 0.0372 0.0980 962 OUT OF 992 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: BEAM ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.36 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.12 CRYSTAL MOSAICITY (DEGREES) 0.107 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.001880 -0.000985 1.021033 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1530.73 1550.58 DETECTOR ORIGIN (PIXELS) AT 1526.20 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 0.000580 -0.001462 COORDINATES OF UNIT CELL A-AXIS 54.328 0.911 2.023 COORDINATES OF UNIT CELL B-AXIS -0.908 -39.967 42.370 COORDINATES OF UNIT CELL C-AXIS 2.514 -48.482 -45.679 REC. CELL PARAMETERS 0.018391 0.017167 0.015002 90.000 90.000 90.000 UNIT CELL PARAMETERS 54.373 58.252 66.659 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 1.147 9153990 1 2352 1118 2 0.0373 0.1132 86 0 1.141 9153127 1 2347 1101 0 0.0373 0.1098 87 0 1.143 9155979 0 2341 1116 2 0.0371 0.1114 961 OUT OF 991 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: BEAM ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.35 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.12 CRYSTAL MOSAICITY (DEGREES) 0.111 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.001967 -0.000888 1.021032 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1530.70 1550.56 DETECTOR ORIGIN (PIXELS) AT 1525.96 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 0.000580 -0.001462 COORDINATES OF UNIT CELL A-AXIS 54.329 0.906 2.026 COORDINATES OF UNIT CELL B-AXIS -0.913 -39.967 42.367 COORDINATES OF UNIT CELL C-AXIS 2.513 -48.484 -45.683 REC. CELL PARAMETERS 0.018391 0.017167 0.015001 90.000 90.000 90.000 UNIT CELL PARAMETERS 54.374 58.251 66.663 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 1.146 9156665 1 2394 1111 1 0.0366 0.1244 89 0 1.143 9155798 0 2371 1121 2 0.0376 0.1139 90 0 1.144 9151654 0 2365 1116 0 0.0363 0.1045 993 OUT OF 1022 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: BEAM ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.39 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.13 CRYSTAL MOSAICITY (DEGREES) 0.114 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.002011 -0.000851 1.021032 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1530.69 1550.56 DETECTOR ORIGIN (PIXELS) AT 1525.85 1552.61 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 0.000580 -0.001462 COORDINATES OF UNIT CELL A-AXIS 54.330 0.907 2.024 COORDINATES OF UNIT CELL B-AXIS -0.911 -39.965 42.371 COORDINATES OF UNIT CELL C-AXIS 2.512 -48.488 -45.681 REC. CELL PARAMETERS 0.018391 0.017167 0.015001 90.000 90.000 90.000 UNIT CELL PARAMETERS 54.375 58.253 66.664 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 1.150 9155550 0 2378 1131 0 0.0364 0.1230 92 0 1.137 9154381 1 2385 1112 1 0.0367 0.1128 93 0 1.142 9148925 0 2368 1164 1 0.0366 0.1068 967 OUT OF 994 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: BEAM ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.34 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.12 CRYSTAL MOSAICITY (DEGREES) 0.114 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.001969 -0.000839 1.021033 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1530.72 1550.56 DETECTOR ORIGIN (PIXELS) AT 1525.97 1552.58 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 0.000580 -0.001462 COORDINATES OF UNIT CELL A-AXIS 54.330 0.906 2.027 COORDINATES OF UNIT CELL B-AXIS -0.914 -39.961 42.365 COORDINATES OF UNIT CELL C-AXIS 2.513 -48.489 -45.683 REC. CELL PARAMETERS 0.018391 0.017169 0.015000 90.000 90.000 90.000 UNIT CELL PARAMETERS 54.376 58.245 66.667 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 1.147 9155354 0 2376 1100 0 0.0368 0.1154 95 0 1.143 9155937 0 2346 1105 2 0.0373 0.1134 96 0 1.141 9161839 0 2340 1081 3 0.0363 0.1113 956 OUT OF 990 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: BEAM ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.35 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.12 CRYSTAL MOSAICITY (DEGREES) 0.113 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.002019 -0.000939 1.021032 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1530.68 1550.53 DETECTOR ORIGIN (PIXELS) AT 1525.82 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 0.000580 -0.001462 COORDINATES OF UNIT CELL A-AXIS 54.331 0.908 2.023 COORDINATES OF UNIT CELL B-AXIS -0.909 -39.976 42.362 COORDINATES OF UNIT CELL C-AXIS 2.512 -48.475 -45.691 REC. CELL PARAMETERS 0.018391 0.017166 0.015001 90.000 90.000 90.000 UNIT CELL PARAMETERS 54.376 58.253 66.661 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 1.146 9150686 0 2461 1150 0 0.0363 0.1202 98 0 1.147 9151108 0 2426 1139 0 0.0359 0.1085 99 0 1.144 9155969 0 2420 1108 2 0.0365 0.1249 999 OUT OF 1034 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: BEAM ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.35 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.13 CRYSTAL MOSAICITY (DEGREES) 0.118 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.001939 -0.000840 1.021033 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1530.73 1550.52 DETECTOR ORIGIN (PIXELS) AT 1526.05 1552.55 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 0.000580 -0.001462 COORDINATES OF UNIT CELL A-AXIS 54.331 0.909 2.025 COORDINATES OF UNIT CELL B-AXIS -0.910 -39.972 42.364 COORDINATES OF UNIT CELL C-AXIS 2.515 -48.481 -45.689 REC. CELL PARAMETERS 0.018390 0.017167 0.015000 90.000 90.000 90.000 UNIT CELL PARAMETERS 54.377 58.252 66.665 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 1.155 9159555 0 2467 1114 4 0.0370 0.1236 101 0 1.137 9145432 0 2474 1181 0 0.0355 0.1168 102 0 1.148 9157466 0 2458 1119 0 0.0364 0.1252 1018 OUT OF 1052 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: BEAM ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.34 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.13 CRYSTAL MOSAICITY (DEGREES) 0.122 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.002071 -0.000850 1.021032 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1530.69 1550.55 DETECTOR ORIGIN (PIXELS) AT 1525.70 1552.59 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 0.000580 -0.001462 COORDINATES OF UNIT CELL A-AXIS 54.331 0.904 2.026 COORDINATES OF UNIT CELL B-AXIS -0.914 -39.970 42.360 COORDINATES OF UNIT CELL C-AXIS 2.510 -48.483 -45.694 REC. CELL PARAMETERS 0.018391 0.017168 0.014999 90.000 90.000 90.000 UNIT CELL PARAMETERS 54.376 58.248 66.670 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 1.136 9154287 1 2455 1156 1 0.0362 0.1192 104 0 1.151 9156179 0 2464 1143 1 0.0356 0.1236 105 0 1.140 9153694 0 2433 1144 0 0.0359 0.1183 980 OUT OF 1012 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: BEAM ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.37 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.13 CRYSTAL MOSAICITY (DEGREES) 0.120 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.002065 -0.000915 1.021032 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1530.70 1550.52 DETECTOR ORIGIN (PIXELS) AT 1525.73 1552.72 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 0.000580 -0.001462 COORDINATES OF UNIT CELL A-AXIS 54.332 0.906 2.021 COORDINATES OF UNIT CELL B-AXIS -0.909 -39.975 42.364 COORDINATES OF UNIT CELL C-AXIS 2.508 -48.480 -45.693 REC. CELL PARAMETERS 0.018390 0.017166 0.015000 90.000 90.000 90.000 UNIT CELL PARAMETERS 54.377 58.254 66.667 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 1.144 9148363 0 2492 1179 0 0.0362 0.1207 107 0 1.138 9152587 0 2499 1135 0 0.0359 0.1216 108 0 1.142 9151608 1 2479 1146 0 0.0361 0.1286 980 OUT OF 1007 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: BEAM ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.34 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.13 CRYSTAL MOSAICITY (DEGREES) 0.124 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.001975 -0.000903 1.021033 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1530.73 1550.54 DETECTOR ORIGIN (PIXELS) AT 1525.97 1552.71 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 0.000580 -0.001462 COORDINATES OF UNIT CELL A-AXIS 54.333 0.910 2.022 COORDINATES OF UNIT CELL B-AXIS -0.907 -39.972 42.362 COORDINATES OF UNIT CELL C-AXIS 2.513 -48.484 -45.694 REC. CELL PARAMETERS 0.018390 0.017167 0.014999 90.000 90.000 90.000 UNIT CELL PARAMETERS 54.378 58.250 66.670 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 1.138 9153155 0 2455 1158 0 0.0354 0.1221 110 0 1.140 9150675 0 2447 1157 2 0.0357 0.1173 111 0 1.142 9150364 0 2472 1189 2 0.0358 0.1266 1029 OUT OF 1050 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: BEAM ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.36 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.12 CRYSTAL MOSAICITY (DEGREES) 0.122 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.001993 -0.000870 1.021033 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1530.72 1550.53 DETECTOR ORIGIN (PIXELS) AT 1525.92 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 0.000580 -0.001462 COORDINATES OF UNIT CELL A-AXIS 54.332 0.907 2.024 COORDINATES OF UNIT CELL B-AXIS -0.911 -39.976 42.359 COORDINATES OF UNIT CELL C-AXIS 2.512 -48.481 -45.700 REC. CELL PARAMETERS 0.018390 0.017167 0.014999 90.000 90.000 90.000 UNIT CELL PARAMETERS 54.378 58.251 66.672 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 1.139 9159101 0 2461 1091 2 0.0355 0.1250 113 0 1.135 9150791 1 2505 1196 2 0.0350 0.1176 114 0 1.136 9157327 1 2476 1090 1 0.0360 0.1325 1037 OUT OF 1064 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: BEAM ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.32 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.13 CRYSTAL MOSAICITY (DEGREES) 0.125 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.002045 -0.000909 1.021032 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1530.71 1550.52 DETECTOR ORIGIN (PIXELS) AT 1525.78 1552.71 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 0.000580 -0.001462 COORDINATES OF UNIT CELL A-AXIS 54.334 0.909 2.023 COORDINATES OF UNIT CELL B-AXIS -0.909 -39.984 42.358 COORDINATES OF UNIT CELL C-AXIS 2.513 -48.476 -45.704 REC. CELL PARAMETERS 0.018389 0.017166 0.014999 90.000 90.000 90.000 UNIT CELL PARAMETERS 54.379 58.256 66.671 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 1.131 9148627 1 2475 1193 0 0.0356 0.1262 116 0 1.140 9150473 0 2416 1174 2 0.0360 0.1097 117 0 1.131 9162951 0 2416 1114 0 0.0348 0.1267 1047 OUT OF 1077 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: BEAM ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.34 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.12 CRYSTAL MOSAICITY (DEGREES) 0.121 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.002094 -0.000891 1.021032 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1530.71 1550.53 DETECTOR ORIGIN (PIXELS) AT 1525.66 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 0.000580 -0.001462 COORDINATES OF UNIT CELL A-AXIS 54.336 0.906 2.020 COORDINATES OF UNIT CELL B-AXIS -0.909 -39.969 42.365 COORDINATES OF UNIT CELL C-AXIS 2.507 -48.491 -45.695 REC. CELL PARAMETERS 0.018389 0.017167 0.014998 90.000 90.000 90.000 UNIT CELL PARAMETERS 54.381 58.250 66.676 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 1.138 9146085 0 2501 1209 1 0.0352 0.1213 119 0 1.136 9157020 0 2468 1127 0 0.0346 0.1202 120 0 1.140 9156584 0 2395 1162 0 0.0347 0.1187 966 OUT OF 998 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: BEAM ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.33 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.12 CRYSTAL MOSAICITY (DEGREES) 0.120 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.002121 -0.000822 1.021032 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1530.71 1550.52 DETECTOR ORIGIN (PIXELS) AT 1525.60 1552.50 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 0.000580 -0.001462 COORDINATES OF UNIT CELL A-AXIS 54.336 0.909 2.018 COORDINATES OF UNIT CELL B-AXIS -0.904 -39.960 42.364 COORDINATES OF UNIT CELL C-AXIS 2.508 -48.496 -45.691 REC. CELL PARAMETERS 0.018389 0.017169 0.014998 90.000 90.000 90.000 UNIT CELL PARAMETERS 54.381 58.244 66.677 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 1.130 9157564 0 2444 1146 2 0.0353 0.1207 122 0 1.131 9155856 1 2458 1134 1 0.0349 0.1212 123 0 1.125 9170327 1 2419 1065 2 0.0335 0.1144 1001 OUT OF 1025 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: BEAM ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.33 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.13 CRYSTAL MOSAICITY (DEGREES) 0.119 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.002060 -0.000890 1.021033 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1530.74 1550.52 DETECTOR ORIGIN (PIXELS) AT 1525.77 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 0.000580 -0.001462 COORDINATES OF UNIT CELL A-AXIS 54.337 0.910 2.018 COORDINATES OF UNIT CELL B-AXIS -0.904 -39.969 42.365 COORDINATES OF UNIT CELL C-AXIS 2.509 -48.492 -45.696 REC. CELL PARAMETERS 0.018388 0.017167 0.014998 90.000 90.000 90.000 UNIT CELL PARAMETERS 54.382 58.250 66.678 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 1.130 9162124 0 2393 1118 1 0.0337 0.1164 125 0 1.130 9154375 0 2395 1170 1 0.0344 0.1197 126 0 1.131 9156784 0 2380 1172 1 0.0342 0.1067 1018 OUT OF 1043 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: BEAM ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.31 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.11 CRYSTAL MOSAICITY (DEGREES) 0.114 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.002103 -0.000900 1.021033 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1530.72 1550.54 DETECTOR ORIGIN (PIXELS) AT 1525.65 1552.71 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 0.000580 -0.001462 COORDINATES OF UNIT CELL A-AXIS 54.339 0.906 2.025 COORDINATES OF UNIT CELL B-AXIS -0.912 -39.969 42.359 COORDINATES OF UNIT CELL C-AXIS 2.511 -48.491 -45.701 REC. CELL PARAMETERS 0.018388 0.017168 0.014997 90.000 90.000 90.000 UNIT CELL PARAMETERS 54.384 58.247 66.681 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 1.129 9168089 0 2384 1121 1 0.0335 0.1201 128 0 1.122 9164973 0 2312 1139 0 0.0339 0.1117 129 0 1.126 9162754 0 2372 1147 2 0.0341 0.1094 1003 OUT OF 1029 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: BEAM ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.30 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.11 CRYSTAL MOSAICITY (DEGREES) 0.114 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.002053 -0.000873 1.021033 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1530.74 1550.53 DETECTOR ORIGIN (PIXELS) AT 1525.79 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 0.000580 -0.001462 COORDINATES OF UNIT CELL A-AXIS 54.340 0.910 2.017 COORDINATES OF UNIT CELL B-AXIS -0.902 -39.971 42.360 COORDINATES OF UNIT CELL C-AXIS 2.508 -48.492 -45.704 REC. CELL PARAMETERS 0.018387 0.017168 0.014996 90.000 90.000 90.000 UNIT CELL PARAMETERS 54.385 58.249 66.683 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 1.125 9163081 0 2415 1135 1 0.0335 0.1117 131 0 1.122 9156277 0 2427 1166 0 0.0346 0.1253 132 0 1.122 9158324 0 2397 1163 0 0.0337 0.1125 1015 OUT OF 1048 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: BEAM ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.31 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.13 CRYSTAL MOSAICITY (DEGREES) 0.117 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.002142 -0.000927 1.021032 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1530.71 1550.52 DETECTOR ORIGIN (PIXELS) AT 1525.55 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 0.000580 -0.001462 COORDINATES OF UNIT CELL A-AXIS 54.342 0.910 2.015 COORDINATES OF UNIT CELL B-AXIS -0.902 -39.969 42.361 COORDINATES OF UNIT CELL C-AXIS 2.507 -48.495 -45.704 REC. CELL PARAMETERS 0.018387 0.017168 0.014996 90.000 90.000 90.000 UNIT CELL PARAMETERS 54.387 58.248 66.685 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 1.125 9164276 1 2386 1155 2 0.0328 0.1188 134 0 1.123 9158459 0 2365 1147 2 0.0343 0.1074 135 0 1.118 9157549 1 2351 1156 4 0.0337 0.1110 1004 OUT OF 1031 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: BEAM ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.29 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.12 CRYSTAL MOSAICITY (DEGREES) 0.112 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.002140 -0.000940 1.021033 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1530.72 1550.54 DETECTOR ORIGIN (PIXELS) AT 1525.56 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 0.000580 -0.001462 COORDINATES OF UNIT CELL A-AXIS 54.346 0.909 2.020 COORDINATES OF UNIT CELL B-AXIS -0.906 -39.968 42.366 COORDINATES OF UNIT CELL C-AXIS 2.509 -48.499 -45.700 REC. CELL PARAMETERS 0.018385 0.017167 0.014996 90.000 90.000 90.000 UNIT CELL PARAMETERS 54.391 58.251 66.685 90.000 90.000 90.000 SPACE GROUP NUMBER 19 148624 REFLECTIONS SAVED ON FILE "INTEGRATE.HKL" total cpu time used 702.3 sec total elapsed wall-clock time 2232.1 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_11_???.img DATA_RANGE= 1 135 ROTATION_AXIS= 0.999999 0.000580 -0.001462 OSCILLATION_RANGE= 1.000000 STARTING_ANGLE= 0.000 STARTING_FRAME= 1 X-RAY_WAVELENGTH= 0.979400 INCIDENT_BEAM_DIRECTION= 0.002134 -0.001095 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= 252.427 ORGX= 1525.50 ORGY= 1553.19 NX= 3072 NY= 3072 QX= 0.102600 QY= 0.102600 BEAM_DIVERGENCE_E.S.D.= 0.029 REFLECTING_RANGE_E.S.D.= 0.099 MAXIMUM_ERROR_OF_SPOT_POSITION= 3.0 REFERENCE_DATA_SET= 148624 REFLECTIONS ON FILE "INTEGRATE.HKL" 0 REFLECTIONS INCOMPLETE OR OUTSIDE IMAGE RANGE 1 ... 135 60 OVERLOADED REFLECTIONS (IGNORED) 0 REFLECTIONS OUTSIDE ACCEPTED RESOLUTION RANGES (IGNORED) 0 REFLECTIONS REJECTED AS REQUESTED FROM FILE "REMOVE.HKL" 148564 REFLECTIONS ACCEPTED THE DATA COLLECTION STATISTICS REPORTED BELOW ASSUMES: SPACE_GROUP_NUMBER= 19 UNIT_CELL_CONSTANTS= 54.39 58.28 66.70 90.000 90.000 90.000 cpu time used 27.7 sec elapsed wall-clock time 27.7 sec Total elapsed wall-clock time for XDS 2263.8 sec