ICDD 43-1748 Indexing benchmark B-1 20 2 0 0 0 0 1 0 20. 20. 20. 800. 1200. 90. 120. 1.5418 0. 0. 0. 0.05 0. -8 1 1 6.712 13.171 13.584 14.882 15.498 16.528 17.430 18.928 19.808 20.148 20.852 22.539 23.680 23.982 25.088 25.844 26.556 27.412 28.272 29.786 1 -------------------------------------------------------------------- | ICDD 43-1748 Indexing benchmark B-1 | -------------------------------------------------------------------- INPUT DATA ********** EXPERIMENTAL EXPERIMENTAL 2-THETA ERROR 6.712 0.050 13.171 0.050 13.584 0.050 14.882 0.050 15.498 0.050 16.528 0.050 17.430 0.050 18.928 0.050 19.808 0.050 20.148 0.050 20.852 0.050 22.539 0.050 23.680 0.050 23.982 0.050 25.088 0.050 25.844 0.050 26.556 0.050 27.412 0.050 28.272 0.050 29.786 0.050 ****************************************** ------- PARAMETER LIMITS -------- -------- VOLUME LIMITS --------- | | | | | A MAXIMUM = 20.00 A | | | | B MAXIMUM = 20.00 A | | VOLUME MINIMUM = 800.00 A**3 | | C MAXIMUM = 20.00 A | | | | BETA MINIMUM = 90.00 Deg. | | VOLUME MAXIMUM = 1200.00 A**3 | | BETA MAXIMUM = 120.00 Deg. | | | | | | | ----------------------------------- ---------------------------------- WAVELENGTH = 1.541800 A LOWER FIGURE OF MERIT REQUIRED FOR PRINTED SOLUTION(S) : M( 20) = 10.0 MAXIMUM NUMBER OF ACCEPTED UNINDEXED LINES AMONG THE FIRST 20 INPUT LINES: (-) 8 ************************************************************ ** ** ** ATTENTION : VOS DONNEES SONT-ELLES IRREPROCHABLES ? ** ** WARNING : ARE YOUR DATA IRREPROACHABLE ? ** ** ** ************************************************************ ======================================================================= >>>> SEARCH OF SOLUTIONS WITH A ZERO ERROR ON INPUT DATA = -.235 Deg. 2Theta >>>> Search No. 1 (1/2) ======================================================================= SEARCH OF MONOCLINIC SOLUTION(S) ******************************** SEARCH OF MONOCLINIC SOLUTION(S) WITHIN THE LIMITS ON LINEAR PARAMETERS *********************************************************************** (SLIGHT TOLERANCE ACCEPTED): AMAX= 20.000 BMAX= 20.000 CMAX= 20.000 VOLUME DOMAIN BEING SCANNED : =========================== LOWER BOUND = 800.00 A**3 HIGHER BOUND = 1200.00 A**3 ANGLE RANGE SCANNED : BETA MIN= 90.000 Deg. BETA MAX= 95.000 Deg. ANGLE RANGE SCANNED : BETA MIN= 95.000 Deg. BETA MAX=100.000 Deg. ANGLE RANGE SCANNED : BETA MIN=100.000 Deg. BETA MAX=105.000 Deg. ANGLE RANGE SCANNED : BETA MIN=105.000 Deg. BETA MAX=110.000 Deg. ANGLE RANGE SCANNED : BETA MIN=110.000 Deg. BETA MAX=115.000 Deg. ANGLE RANGE SCANNED : BETA MIN=115.000 Deg. BETA MAX=120.000 Deg. ITERATION NUMBER AT EACH DICHOTOMY LEVEL : 1770 766 85 3 0 0 0 ANGLE RANGE SCANNED : BETA MIN= 90.000 Deg. BETA MAX= 95.000 Deg. ANGLE RANGE SCANNED : BETA MIN= 95.000 Deg. BETA MAX=100.000 Deg. ANGLE RANGE SCANNED : BETA MIN=100.000 Deg. BETA MAX=105.000 Deg. ANGLE RANGE SCANNED : BETA MIN=105.000 Deg. BETA MAX=110.000 Deg. ANGLE RANGE SCANNED : BETA MIN=110.000 Deg. BETA MAX=115.000 Deg. ANGLE RANGE SCANNED : BETA MIN=115.000 Deg. BETA MAX=120.000 Deg. ITERATION NUMBER AT EACH DICHOTOMY LEVEL : 11106 8841 1916 339 71 54 37 ANGLE RANGE SCANNED : BETA MIN= 90.000 Deg. BETA MAX= 95.000 Deg. ANGLE RANGE SCANNED : BETA MIN= 95.000 Deg. BETA MAX=100.000 Deg. ANGLE RANGE SCANNED : BETA MIN=100.000 Deg. BETA MAX=105.000 Deg. ANGLE RANGE SCANNED : BETA MIN=105.000 Deg. BETA MAX=110.000 Deg. ANGLE RANGE SCANNED : BETA MIN=110.000 Deg. BETA MAX=115.000 Deg. ANGLE RANGE SCANNED : BETA MIN=115.000 Deg. BETA MAX=120.000 Deg. ITERATION NUMBER AT EACH DICHOTOMY LEVEL : 22965 43228 16780 3369 942 610 946 ANGLE RANGE SCANNED : BETA MIN= 90.000 Deg. BETA MAX= 95.000 Deg. M O N O C L I N I C S Y S T E M DIRECT PARAMETERS : A= 8.9672 B=13.6818 C= 7.6011 BETA= 94.937 VOLUME= 929.10 STANDARD DEVIATIONS : 0.0090 0.0197 0.0048 0.063 REFINED ZERO-POINT SHIFT : 0.0110 deg. 2-theta REDUCED CELL : A= 7.6011 B=13.6818 C= 8.9672 BETA= 94.937 VOLUME= 929.10 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. 0 1 0 13.64597 13.70519 -0.05921 6.477 6.449 0.028 0 2 0 6.84340 6.84672 -0.00333 12.936 12.930 0.006 0 1 1 6.63259 6.63111 0.00148 13.349 13.352 -0.003 1 0 -1 6.04761 6.04330 0.00431 14.647 14.658 -0.010 *( 1 0 -1) 5.80489 **************** 15.263 -0.606* 1 2 0 5.44017 5.43512 0.00505 16.293 16.308 -0.015 1 1 1 5.15677 5.14315 0.01362 17.195 17.241 -0.046 ( 0 3 0) 4.74677 **************** 18.693 0.759 1 2 -1 4.53530 4.52975 0.00555 19.573 19.597 -0.024 2 0 0 4.45862 4.46943 -0.01081 19.913 19.864 0.049 1 2 1 4.30794 4.31044 -0.00250 20.617 20.605 0.012 ( 2 0 -1) 3.98577 **************** 22.304 -0.098 0 0 2 3.79432 3.78819 0.00613 23.445 23.484 -0.038 2 2 0 3.74674 3.74192 0.00483 23.747 23.778 -0.031 2 1 1 3.58246 3.58253 -0.00007 24.853 24.853 0.000 1 1 -2 3.47839 3.48235 -0.00397 25.609 25.579 0.030 1 0 2 3.38589 3.38460 0.00129 26.321 26.331 -0.010 1 1 2 3.28116 3.28559 -0.00444 27.177 27.140 0.037 1 2 -2 3.18244 3.18655 -0.00411 28.037 28.000 0.037 2 0 -2 3.02275 3.02049 0.00225 29.551 29.574 -0.023 * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 17 .- LINES CALCULATED = 42 * MEAN ABSOLUTE DISCREPANCIES =0.1258E-03 =0.2357E-01 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.6500E-01 * FIGURES OF MERIT 1.- M( 17) = 10.4 2.- F( 17) = 17.2(0.0236, 42) --------- ANGLE RANGE SCANNED : BETA MIN= 95.000 Deg. BETA MAX=100.000 Deg. ANGLE RANGE SCANNED : BETA MIN=100.000 Deg. BETA MAX=105.000 Deg. ANGLE RANGE SCANNED : BETA MIN=105.000 Deg. BETA MAX=110.000 Deg. ANGLE RANGE SCANNED : BETA MIN=110.000 Deg. BETA MAX=115.000 Deg. ANGLE RANGE SCANNED : BETA MIN=115.000 Deg. BETA MAX=120.000 Deg. ITERATION NUMBER AT EACH DICHOTOMY LEVEL : 16460 45142 22408 5078 1546 1014 1320 ANGLE RANGE SCANNED : BETA MIN= 90.000 Deg. BETA MAX= 95.000 Deg. M O N O C L I N I C S Y S T E M DIRECT PARAMETERS : A= 8.9729 B=13.5914 C= 7.5851 BETA= 94.935 VOLUME= 921.62 STANDARD DEVIATIONS : 0.0112 0.0154 0.0053 0.067 REFINED ZERO-POINT SHIFT : 0.0577 deg. 2-theta REDUCED CELL : A= 7.5851 B=13.5914 C= 8.9729 BETA= 94.935 VOLUME= 921.62 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. 0 1 0 13.64597 13.71309 -0.06712 6.477 6.445 0.032 0 2 0 6.84340 6.82585 0.01755 12.936 12.969 -0.033 0 1 1 6.63259 6.63319 -0.00060 13.349 13.348 0.001 1 0 -1 6.04761 6.05646 -0.00885 14.647 14.626 0.022 *( 1 0 -1) 5.80489 **************** 15.263 -0.638* 1 2 0 5.44017 5.42904 0.01113 16.293 16.327 -0.034 1 1 1 5.15677 5.14809 0.00869 17.195 17.224 -0.029 ( 0 3 0) 4.74677 **************** 18.693 0.843 0 3 0 4.53530 4.54374 -0.00844 19.573 19.536 0.037 1 2 -1 4.52469 0.01061 19.619 -0.046 ( 2 0 0) 4.45862 **************** 19.913 -0.108 1 2 1 4.30794 4.30633 0.00161 20.617 20.625 -0.008 ( 2 0 -1) 3.98577 **************** 22.304 -0.144 0 0 2 3.79432 3.78767 0.00665 23.445 23.487 -0.042 2 2 0 3.74674 3.74338 0.00337 23.747 23.769 -0.022 2 1 1 3.58246 3.58719 -0.00474 24.853 24.820 0.033 1 1 -2 3.47839 3.48138 -0.00299 25.609 25.587 0.022 1 0 2 3.38589 3.38504 0.00085 26.321 26.328 -0.007 1 1 2 3.28116 3.28489 -0.00373 27.177 27.146 0.031 1 2 -2 3.18244 3.18277 -0.00033 28.037 28.034 0.003 1 4 0 3.18258 -0.00014 28.036 0.001 2 3 0 3.18831 -0.00587 27.984 0.053 2 0 -2 3.02275 3.02215 0.00060 29.551 29.557 -0.006 * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 16 .- LINES CALCULATED = 41 * MEAN ABSOLUTE DISCREPANCIES =0.1100E-03 =0.2249E-01 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.6500E-01 * FIGURES OF MERIT 1.- M( 16) = 12.1 2.- F( 16) = 17.4(0.0225, 41) --------- ANGLE RANGE SCANNED : BETA MIN= 95.000 Deg. BETA MAX=100.000 Deg. M O N O C L I N I C S Y S T E M DIRECT PARAMETERS : A=10.4019 B=12.2248 C= 6.6764 BETA=100.086 VOLUME= 835.87 STANDARD DEVIATIONS : 0.0096 0.0104 0.0047 0.057 REFINED ZERO-POINT SHIFT : 0.0755 deg. 2-theta REDUCED CELL : A= 6.6764 B=12.2248 C=10.4019 BETA=100.086 VOLUME= 835.87 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. ( 0 1 0) 13.64597 **************** 6.477 0.678 ( 0 0 1) 6.84340 **************** 12.936 0.459 0 0 1 6.63259 6.61013 0.02245 13.349 13.395 -0.046 1 0 -1 6.04761 6.06388 -0.01628 14.647 14.608 0.040 0 1 1 5.80489 5.81793 -0.01304 15.263 15.229 0.034 1 1 -1 5.44017 5.43484 0.00533 16.293 16.309 -0.016 1 0 1 5.15677 5.16033 -0.00355 17.195 17.183 0.012 2 0 0 5.14283 0.01394 17.242 -0.047 1 1 1 4.74677 4.75558 -0.00881 18.693 18.658 0.035 2 1 0 4.74188 0.00489 18.713 -0.019 ( 0 2 1) 4.53530 **************** 19.573 0.186 2 0 -1 4.45862 4.45004 0.00859 19.913 19.952 -0.039 1 2 -1 4.30794 4.30928 -0.00134 20.617 20.611 0.006 ( 1 2 1) 3.98577 **************** 22.304 0.228 1 3 0 3.79432 3.79825 -0.00393 23.445 23.420 0.025 2 0 1 3.74674 3.74659 0.00015 23.747 23.748 -0.001 2 1 1 3.58246 3.58258 -0.00013 24.853 24.852 0.001 0 3 1 3.47839 3.47343 0.00496 25.609 25.646 -0.037 1 3 -1 3.38589 3.38630 -0.00041 26.321 26.318 0.003 3 0 -1 3.28116 3.28195 -0.00080 27.177 27.170 0.007 0 1 2 3.18244 3.18230 0.00014 28.037 28.038 -0.001 2 0 -2 3.02275 3.02398 -0.00123 29.551 29.539 0.012 * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 16 .- LINES CALCULATED = 38 * MEAN ABSOLUTE DISCREPANCIES =0.8916E-04 =0.1871E-01 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.6500E-01 * FIGURES OF MERIT 1.- M( 16) = 16.2 2.- F( 16) = 22.5(0.0187, 38) --------- ANGLE RANGE SCANNED : BETA MIN=100.000 Deg. BETA MAX=105.000 Deg. ANGLE RANGE SCANNED : BETA MIN=105.000 Deg. BETA MAX=110.000 Deg. M O N O C L I N I C S Y S T E M DIRECT PARAMETERS : A= 9.6513 B=13.6278 C= 7.1981 BETA=110.007 VOLUME= 889.60 STANDARD DEVIATIONS : 0.0093 0.0162 0.0051 0.100 REFINED ZERO-POINT SHIFT : 0.0172 deg. 2-theta REDUCED CELL : A= 7.1981 B=13.6278 C= 9.6513 BETA=110.007 VOLUME= 889.60 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. 0 1 0 13.64597 13.66399 -0.01802 6.477 6.469 0.009 0 2 0 6.84340 6.82290 0.02050 12.936 12.975 -0.039 1 0 -1 6.63259 6.62209 0.01050 13.349 13.370 -0.021 0 1 1 6.04761 6.06563 -0.01802 14.647 14.603 0.044 ( 1 1 -1) 5.80489 **************** 15.263 -0.391 1 2 0 5.44017 5.45330 -0.01313 16.293 16.254 0.039 *( 1 2 0) 5.15677 **************** 17.195 -0.941* 1 2 -1 4.74677 4.75010 -0.00333 18.693 18.680 0.013 0 3 0 4.53530 4.54657 -0.01127 19.573 19.524 0.049 2 0 0 4.53834 -0.00305 19.560 0.013 1 1 1 4.45862 4.45116 0.00747 19.913 19.947 -0.034 2 1 0 4.30794 4.30603 0.00191 20.617 20.626 -0.009 ( 1 3 0) 3.98577 **************** 22.304 -0.439 2 2 -1 3.79432 3.78991 0.00440 23.445 23.473 -0.028 1 3 -1 3.74674 3.74710 -0.00036 23.747 23.745 0.002 ( 1 0 -2) 3.58246 **************** 24.853 -0.120 1 1 -2 3.47839 3.48030 -0.00191 25.609 25.595 0.014 0 0 2 3.38589 3.38401 0.00188 26.321 26.336 -0.015 0 1 2 3.28116 3.28433 -0.00317 27.177 27.150 0.027 2 0 1 3.28457 -0.00342 27.148 0.029 1 2 -2 3.18244 3.18298 -0.00055 28.037 28.032 0.005 3 0 0 3.02275 3.02465 -0.00190 29.551 29.532 0.019 * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 16 .- LINES CALCULATED = 44 * MEAN ABSOLUTE DISCREPANCIES =0.9982E-04 =0.2071E-01 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.6500E-01 * FIGURES OF MERIT 1.- M( 16) = 12.5 2.- F( 16) = 17.6(0.0207, 44) --------- M O N O C L I N I C S Y S T E M DIRECT PARAMETERS : A=11.0193 B=12.1193 C= 7.1462 BETA=105.427 VOLUME= 919.96 STANDARD DEVIATIONS : 0.0129 0.0094 0.0091 0.091 REFINED ZERO-POINT SHIFT :-0.0564 deg. 2-theta REDUCED CELL : A= 7.1462 B=12.1193 C=11.0193 BETA=105.427 VOLUME= 919.96 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. ( 0 1 0) 13.64597 **************** 6.477 0.873 0 0 1 6.84340 6.85880 -0.01541 12.936 12.907 0.029 1 0 -1 6.63259 6.61454 0.01805 13.349 13.386 -0.037 0 2 0 6.04761 6.03648 0.01113 14.647 14.674 -0.027 1 1 -1 5.80489 5.80349 0.00140 15.263 15.267 -0.004 ( 2 0 0) 5.44017 **************** 16.293 0.455 1 0 1 5.15677 5.16746 -0.01068 17.195 17.159 0.036 1 1 1 4.74677 4.75228 -0.00551 18.693 18.671 0.022 0 2 1 4.53530 4.53688 -0.00158 19.573 19.566 0.007 1 2 -1 4.45862 4.46412 -0.00549 19.913 19.888 0.025 *( 1 2 -1) 4.30794 **************** 20.617 -0.729* 2 2 0 3.98577 3.98414 0.00163 22.304 22.313 -0.009 2 2 -1 3.79432 3.79198 0.00234 23.445 23.460 -0.015 2 0 1 3.74674 3.74247 0.00427 23.747 23.775 -0.028 2 1 1 3.58246 3.57552 0.00694 24.853 24.902 -0.049 0 3 1 3.47839 3.47721 0.00118 25.609 25.618 -0.009 3 1 0 3.38589 3.39151 -0.00562 26.321 26.277 0.044 ( 0 1 2) 3.28116 **************** 27.177 -0.211 1 3 1 3.18244 3.18029 0.00215 28.037 28.056 -0.019 2 2 1 3.18325 -0.00081 28.030 0.007 0 4 0 3.02275 3.02416 -0.00141 29.551 29.537 0.014 * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 16 .- LINES CALCULATED = 45 * MEAN ABSOLUTE DISCREPANCIES =0.1157E-03 =0.2256E-01 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.6500E-01 * FIGURES OF MERIT 1.- M( 16) = 10.5 2.- F( 16) = 15.8(0.0226, 45) --------- M O N O C L I N I C S Y S T E M DIRECT PARAMETERS : A=14.6484 B= 4.5589 C=14.1625 BETA=109.024 VOLUME= 894.13 STANDARD DEVIATIONS : 0.0236 0.0043 0.0146 0.084 REFINED ZERO-POINT SHIFT :-0.1125 deg. 2-theta REDUCED CELL : A=14.1625 B= 4.5589 C=14.6484 BETA=109.024 VOLUME= 894.13 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. 1 0 0 13.64597 13.60872 0.03725 6.477 6.495 -0.018 2 0 0 6.84340 6.86401 -0.02061 12.936 12.897 0.039 0 0 2 6.63259 6.63829 -0.00571 13.349 13.338 0.012 *( 2 0 -2) 6.04761 **************** 14.647 0.580* 2 0 -2 5.80489 5.81838 -0.01349 15.263 15.227 0.036 2 0 1 5.44017 5.42877 0.01140 16.293 16.328 -0.034 ( 1 0 2) 5.15677 **************** 17.195 -0.603 ( 1 0 -3) 4.74677 **************** 18.693 0.216 0 1 0 4.53530 4.53299 0.00231 19.573 19.583 -0.010 3 0 -2 4.53148 0.00382 19.590 -0.017 2 0 -3 4.45862 4.44869 0.00993 19.913 19.958 -0.045 1 1 0 4.30794 4.30694 0.00100 20.617 20.622 -0.005 1 1 1 3.98577 3.98254 0.00323 22.304 22.322 -0.018 1 1 -2 3.79432 3.79965 -0.00534 23.445 23.412 0.033 2 1 0 3.78971 0.00461 23.474 -0.029 0 1 2 3.74674 3.75054 -0.00379 23.747 23.723 0.024 2 1 -2 3.58246 3.58255 -0.00010 24.853 24.852 0.001 4 0 -2 3.57348 0.00898 24.916 -0.063 2 0 -4 3.47839 3.47745 0.00094 25.609 25.616 -0.007 2 1 1 3.48591 -0.00753 25.553 0.056 ( 0 0 4) 3.38589 **************** 26.321 0.422 2 0 3 3.28116 3.28067 0.00048 27.177 27.181 -0.004 0 1 3 3.18244 3.17667 0.00576 28.037 28.089 -0.052 2 1 -3 3.18052 0.00192 28.054 -0.017 1 0 4 3.02275 3.02413 -0.00138 29.551 29.537 0.014 * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 16 .- LINES CALCULATED = 52 * MEAN ABSOLUTE DISCREPANCIES =0.9287E-04 =0.1954E-01 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.6500E-01 * FIGURES OF MERIT 1.- M( 16) = 11.3 2.- F( 16) = 15.7(0.0195, 52) --------- ANGLE RANGE SCANNED : BETA MIN=110.000 Deg. BETA MAX=115.000 Deg. M O N O C L I N I C S Y S T E M DIRECT PARAMETERS : A= 9.6623 B=13.5951 C= 7.1916 BETA=110.083 VOLUME= 887.25 STANDARD DEVIATIONS : 0.0143 0.0146 0.0055 0.108 REFINED ZERO-POINT SHIFT : 0.0336 deg. 2-theta REDUCED CELL : A= 7.1916 B=13.5951 C= 9.6623 BETA=110.083 VOLUME= 887.25 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. 0 1 0 13.64597 13.66554 -0.01957 6.477 6.468 0.009 0 2 0 6.84340 6.81503 0.02837 12.936 12.990 -0.054 1 0 -1 6.63259 6.63078 0.00180 13.349 13.353 -0.004 0 1 1 6.04761 6.06276 -0.01515 14.647 14.610 0.037 ( 1 1 -1) 5.80489 **************** 15.263 -0.402 1 2 0 5.44017 5.45165 -0.01148 16.293 16.259 0.035 *( 1 2 0) 5.15677 **************** 17.195 -0.937* 1 2 -1 4.74677 4.74889 -0.00212 18.693 18.685 0.008 0 3 0 4.53530 4.53940 -0.00410 19.573 19.555 0.018 2 0 0 4.54511 -0.00981 19.530 0.043 1 1 1 4.45862 4.44953 0.00909 19.913 19.954 -0.041 2 1 0 4.30794 4.31094 -0.00300 20.617 20.603 0.015 ( 1 3 0) 3.98577 **************** 22.304 -0.415 2 2 -1 3.79432 3.79244 0.00187 23.445 23.457 -0.012 1 3 -1 3.74674 3.74362 0.00312 23.747 23.767 -0.020 ( 1 0 -2) 3.58246 **************** 24.853 -0.116 1 1 -2 3.47839 3.47924 -0.00085 25.609 25.603 0.006 0 0 2 3.38589 3.38140 0.00449 26.321 26.357 -0.036 0 1 2 3.28116 3.28153 -0.00037 27.177 27.174 0.003 2 0 1 3.28486 -0.00370 27.146 0.031 1 2 -2 3.18244 3.18106 0.00138 28.037 28.049 -0.012 1 4 0 3.18660 -0.00416 28.000 0.037 0 2 2 3.02275 3.02783 -0.00509 29.551 29.500 0.051 1 4 -1 3.02637 -0.00363 29.515 0.036 3 0 0 3.02829 -0.00555 29.496 0.055 * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 16 .- LINES CALCULATED = 44 * MEAN ABSOLUTE DISCREPANCIES =0.1076E-03 =0.2161E-01 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.6500E-01 * FIGURES OF MERIT 1.- M( 16) = 11.6 2.- F( 16) = 16.8(0.0216, 44) --------- ANGLE RANGE SCANNED : BETA MIN=115.000 Deg. BETA MAX=120.000 Deg. ITERATION NUMBER AT EACH DICHOTOMY LEVEL : 15180 62392 45048 12334 3039 1954 2784 ANGLE RANGE SCANNED : BETA MIN= 90.000 Deg. BETA MAX= 95.000 Deg. M O N O C L I N I C S Y S T E M DIRECT PARAMETERS : A=10.7777 B=13.6804 C= 5.5461 BETA= 93.570 VOLUME= 816.15 STANDARD DEVIATIONS : 0.0094 0.0234 0.0074 0.091 REFINED ZERO-POINT SHIFT : 0.0257 deg. 2-theta REDUCED CELL : A= 5.5461 B=13.6804 C=10.7777 BETA= 93.570 VOLUME= 816.15 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. 0 1 0 13.64597 13.73496 -0.08899 6.477 6.435 0.042 0 2 0 6.84340 6.85375 -0.01035 12.936 12.916 0.020 ( 0 2 0) 6.63259 **************** 13.349 -0.433 *( 1 2 0) 6.04761 **************** 14.647 0.678* 1 2 0 5.80489 5.78165 0.02324 15.263 15.325 -0.062 ( 2 0 0) 5.44017 **************** 16.293 0.163 0 1 1 5.15677 5.13879 0.01798 17.195 17.256 -0.061 1 1 -1 4.74677 4.74525 0.00152 18.693 18.699 -0.006 1 1 1 4.53530 4.53664 -0.00134 19.573 19.567 0.006 *( 1 1 1) 4.45862 **************** 19.913 -0.346* 0 2 1 4.30794 4.30822 -0.00028 20.617 20.616 0.001 2 0 -1 3.98577 3.98789 -0.00212 22.304 22.292 0.012 ( 2 1 -1) 3.79432 **************** 23.445 -0.214 2 0 1 3.74674 3.74664 0.00010 23.747 23.748 -0.001 3 0 0 3.58246 3.58925 -0.00679 24.853 24.805 0.048 2 3 0 3.47839 3.48164 -0.00325 25.609 25.585 0.024 3 1 0 3.47185 0.00654 25.658 -0.049 1 3 -1 3.38589 3.38818 -0.00229 26.321 26.303 0.018 2 2 1 3.28116 3.28636 -0.00520 27.177 27.133 0.044 3 2 0 3.18244 3.17858 0.00386 28.037 28.072 -0.035 3 1 -1 3.02275 3.02474 -0.00199 29.551 29.531 0.020 * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 15 .- LINES CALCULATED = 36 * MEAN ABSOLUTE DISCREPANCIES =0.1344E-03 =0.2657E-01 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.6500E-01 * FIGURES OF MERIT 1.- M( 15) = 11.3 2.- F( 15) = 15.7(0.0266, 36) --------- M O N O C L I N I C S Y S T E M DIRECT PARAMETERS : A=13.6541 B=13.2032 C= 4.6260 BETA= 94.951 VOLUME= 830.86 STANDARD DEVIATIONS : 0.0116 0.0208 0.0052 0.080 REFINED ZERO-POINT SHIFT : 0.0438 deg. 2-theta REDUCED CELL : A= 4.6260 B=13.2032 C=13.6541 BETA= 94.951 VOLUME= 830.86 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. 1 0 0 13.64597 13.69537 -0.04939 6.477 6.454 0.023 2 0 0 6.84340 6.82444 0.01896 12.936 12.972 -0.036 0 2 0 6.63259 6.62312 0.00947 13.349 13.368 -0.019 2 1 0 6.04761 6.06447 -0.01686 14.647 14.606 0.041 *( 1 2 0) 5.80489 **************** 15.263 -0.391* *( 1 2 0) 5.44017 **************** 16.293 -1.421* *( 2 2 0) 5.15677 **************** 17.195 1.492* 2 2 0 4.74677 4.74816 -0.00139 18.693 18.688 0.006 3 0 0 4.53530 4.54445 -0.00915 19.573 19.533 0.040 ( 1 0 -1) 4.45862 **************** 19.913 -0.159 3 1 0 4.30794 4.29752 0.01042 20.617 20.668 -0.051 2 0 -1 3.98577 3.98582 -0.00004 22.304 22.304 0.000 0 2 1 3.79432 3.78590 0.00841 23.445 23.498 -0.053 3 2 0 3.74674 3.74443 0.00232 23.747 23.762 -0.015 1 2 1 3.58246 3.58260 -0.00014 24.853 24.852 0.001 ( 2 1 1) 3.47839 **************** 25.609 -0.474 3 0 -1 3.38589 3.38697 -0.00108 26.321 26.313 0.009 3 1 -1 3.28116 3.28090 0.00026 27.177 27.179 -0.002 0 3 1 3.18244 3.18779 -0.00535 28.037 27.989 0.048 3 1 1 3.02275 3.02345 -0.00070 29.551 29.544 0.007 4 2 0 3.02761 -0.00486 29.503 0.049 * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 15 .- LINES CALCULATED = 42 * MEAN ABSOLUTE DISCREPANCIES =0.1143E-03 =0.2335E-01 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.6500E-01 * FIGURES OF MERIT 1.- M( 15) = 11.4 2.- F( 15) = 15.3(0.0233, 42) --------- ANGLE RANGE SCANNED : BETA MIN= 95.000 Deg. BETA MAX=100.000 Deg. M O N O C L I N I C S Y S T E M DIRECT PARAMETERS : A= 9.1737 B=13.6254 C= 6.6937 BETA= 98.992 VOLUME= 826.40 STANDARD DEVIATIONS : 0.0108 0.0143 0.0054 0.100 REFINED ZERO-POINT SHIFT : 0.0272 deg. 2-theta REDUCED CELL : A= 6.6937 B=13.6254 C= 9.1737 BETA= 98.992 VOLUME= 826.40 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. 0 1 0 13.64597 13.68277 -0.03679 6.477 6.460 0.017 0 2 0 6.84340 6.82695 0.01644 12.936 12.967 -0.031 0 0 1 6.63259 6.62483 0.00776 13.349 13.365 -0.016 ( 0 1 1) 6.04761 **************** 14.647 0.219 1 0 -1 5.80489 5.79924 0.00565 15.263 15.278 -0.015 1 2 0 5.44017 5.45433 -0.01416 16.293 16.250 0.043 ( 1 0 1) 5.15677 **************** 17.195 0.578 0 2 1 4.74677 4.75140 -0.00463 18.693 18.675 0.018 0 3 0 4.53530 4.54808 -0.01278 19.573 19.517 0.056 2 0 0 4.53673 -0.00143 19.567 0.006 ( 1 2 -1) 4.45862 **************** 19.913 0.188 2 1 0 4.30794 4.30468 0.00326 20.617 20.633 -0.016 ( 1 2 1) 3.98577 **************** 22.304 -0.230 ( 2 2 0) 3.79432 **************** 23.445 0.110 0 3 1 3.74674 3.74781 -0.00107 23.747 23.740 0.007 1 3 -1 3.58246 3.57716 0.00530 24.853 24.890 -0.037 2 2 -1 3.47839 3.48082 -0.00243 25.609 25.591 0.018 2 1 1 3.38589 3.38560 0.00029 26.321 26.323 -0.002 1 0 -2 3.28116 3.27787 0.00329 27.177 27.205 -0.028 1 1 -2 3.18244 3.18702 -0.00459 28.037 27.996 0.041 2 3 -1 3.02275 3.02278 -0.00004 29.551 29.551 0.000 3 0 0 3.02305 -0.00030 29.548 0.003 * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 15 .- LINES CALCULATED = 38 * MEAN ABSOLUTE DISCREPANCIES =0.9948E-04 =0.1977E-01 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.6500E-01 * FIGURES OF MERIT 1.- M( 15) = 14.5 2.- F( 15) = 20.0(0.0198, 38) --------- M O N O C L I N I C S Y S T E M DIRECT PARAMETERS : A=13.3768 B=13.6278 C= 4.4969 BETA= 98.005 VOLUME= 811.77 STANDARD DEVIATIONS : 0.0217 0.0129 0.0050 0.094 REFINED ZERO-POINT SHIFT : 0.0094 deg. 2-theta REDUCED CELL : A= 4.4969 B=13.6278 C=13.3768 BETA= 98.005 VOLUME= 811.77 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. 0 1 0 13.64597 13.64741 -0.00144 6.477 6.476 0.001 0 2 0 6.84340 6.81876 0.02463 12.936 12.983 -0.047 2 0 0 6.63259 6.62782 0.00477 13.349 13.359 -0.010 1 2 0 6.04761 6.06309 -0.01548 14.647 14.609 0.038 *( 2 1 0) 5.80489 **************** 15.263 -0.401* *( 2 1 0) 5.44017 **************** 16.293 -1.431* *( 2 2 0) 5.15677 **************** 17.195 1.479* 2 2 0 4.74677 4.75165 -0.00488 18.693 18.674 0.019 0 3 0 4.53530 4.54474 -0.00944 19.573 19.532 0.041 0 0 1 4.45862 4.45512 0.00351 19.913 19.929 -0.016 1 3 0 4.30794 4.29887 0.00907 20.617 20.661 -0.044 ( 2 0 -1) 3.98577 **************** 22.304 0.140 2 1 -1 3.79432 3.80384 -0.00952 23.445 23.386 0.060 2 3 0 3.74674 3.74760 -0.00086 23.747 23.742 0.006 ( 1 2 1) 3.58246 **************** 24.853 0.705 1 2 1 3.47839 3.48516 -0.00677 25.609 25.558 0.051 2 0 1 3.47923 -0.00085 25.603 0.006 3 0 -1 3.38589 3.38071 0.00518 26.321 26.362 -0.041 3 1 -1 3.28116 3.28129 -0.00013 27.177 27.176 0.001 0 3 1 3.18244 3.18100 0.00144 28.037 28.050 -0.013 1 3 1 3.02275 3.02553 -0.00278 29.551 29.523 0.028 3 2 -1 3.02854 -0.00579 29.493 0.058 * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 15 .- LINES CALCULATED = 41 * MEAN ABSOLUTE DISCREPANCIES =0.1275E-03 =0.2462E-01 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.6500E-01 * FIGURES OF MERIT 1.- M( 15) = 10.5 2.- F( 15) = 14.9(0.0246, 41) --------- M O N O C L I N I C S Y S T E M DIRECT PARAMETERS : A=13.2198 B=13.7931 C= 4.5722 BETA= 94.999 VOLUME= 830.53 STANDARD DEVIATIONS : 0.0193 0.0282 0.0061 0.130 REFINED ZERO-POINT SHIFT :-0.0946 deg. 2-theta REDUCED CELL : A= 4.5722 B=13.7931 C=13.2198 BETA= 94.999 VOLUME= 830.53 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. 0 1 0 13.64597 13.59267 0.05331 6.477 6.502 -0.025 0 2 0 6.84340 6.84632 -0.00292 12.936 12.931 0.006 ( 2 0 0) 6.63259 **************** 13.349 0.192 1 2 0 6.04761 6.07014 -0.02253 14.647 14.592 0.055 *( 2 1 0) 5.80489 **************** 15.263 -0.261* *( 2 1 0) 5.44017 **************** 16.293 -1.291* *( 2 2 0) 5.15677 **************** 17.195 1.530* 2 2 0 4.74677 4.73870 0.00807 18.693 18.725 -0.032 0 0 1 4.53530 4.53298 0.00232 19.573 19.583 -0.010 ( 1 0 -1) 4.45862 **************** 19.913 0.246 0 1 1 4.30794 4.30543 0.00251 20.617 20.629 -0.012 1 3 0 4.32102 -0.01308 20.554 0.063 1 1 1 3.98577 3.99506 -0.00929 22.304 22.252 0.053 0 2 1 3.79432 3.78560 0.00872 23.445 23.500 -0.055 2 1 -1 3.74674 3.74583 0.00091 23.747 23.753 -0.006 2 3 0 3.75488 -0.00814 23.695 0.052 2 0 1 3.58246 3.58845 -0.00599 24.853 24.811 0.042 2 1 1 3.47839 3.47246 0.00593 25.609 25.654 -0.044 2 2 -1 3.38589 3.38848 -0.00259 26.321 26.301 0.021 4 0 0 3.28116 3.28114 0.00002 27.177 27.177 0.000 1 3 -1 3.18244 3.17786 0.00458 28.037 28.078 -0.041 2 2 1 3.18218 0.00026 28.039 -0.002 3 0 1 3.02275 3.02207 0.00068 29.551 29.558 -0.007 * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 15 .- LINES CALCULATED = 41 * MEAN ABSOLUTE DISCREPANCIES =0.1278E-03 =0.2464E-01 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.6500E-01 * FIGURES OF MERIT 1.- M( 15) = 10.4 2.- F( 15) = 14.8(0.0246, 41) --------- M O N O C L I N I C S Y S T E M DIRECT PARAMETERS : A=13.3396 B=13.6334 C= 4.6312 BETA= 96.368 VOLUME= 837.06 STANDARD DEVIATIONS : 0.0237 0.0134 0.0065 0.081 REFINED ZERO-POINT SHIFT : 0.0013 deg. 2-theta REDUCED CELL : A= 4.6312 B=13.6334 C=13.3396 BETA= 96.368 VOLUME= 837.06 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. 0 1 0 13.64597 13.63615 0.00982 6.477 6.482 -0.005 0 2 0 6.84340 6.81738 0.02602 12.936 12.986 -0.050 2 0 0 6.63259 6.62932 0.00327 13.349 13.356 -0.007 1 2 0 6.04761 6.06280 -0.01519 14.647 14.610 0.037 *( 2 1 0) 5.80489 **************** 15.263 -0.404* *( 2 1 0) 5.44017 **************** 16.293 -1.434* *( 2 2 0) 5.15677 **************** 17.195 1.475* 2 2 0 4.74677 4.75259 -0.00582 18.693 18.670 0.023 0 3 0 4.53530 4.54476 -0.00946 19.573 19.532 0.041 ( 3 0 0) 4.45862 **************** 19.913 0.179 1 3 0 4.30794 4.29918 0.00876 20.617 20.660 -0.042 2 0 -1 3.98577 3.99410 -0.00833 22.304 22.257 0.047 ( 0 2 1) 3.79432 **************** 23.445 -0.127 2 3 0 3.74674 3.74839 -0.00165 23.747 23.736 0.011 1 2 1 3.58246 3.57961 0.00285 24.853 24.873 -0.020 2 1 1 3.47839 3.47932 -0.00093 25.609 25.602 0.007 3 0 -1 3.38589 3.38069 0.00520 26.321 26.362 -0.041 3 1 -1 3.28116 3.28131 -0.00015 27.177 27.176 0.001 2 2 1 3.18244 3.18230 0.00014 28.037 28.038 -0.001 3 0 1 3.02275 3.02463 -0.00188 29.551 29.532 0.019 3 2 -1 3.02869 -0.00594 29.492 0.059 * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 15 .- LINES CALCULATED = 42 * MEAN ABSOLUTE DISCREPANCIES =0.1184E-03 =0.2346E-01 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.6500E-01 * FIGURES OF MERIT 1.- M( 15) = 11.0 2.- F( 15) = 15.2(0.0235, 42) --------- M O N O C L I N I C S Y S T E M DIRECT PARAMETERS : A=13.7335 B= 4.5403 C=12.9084 BETA= 95.564 VOLUME= 801.10 STANDARD DEVIATIONS : 0.0117 0.0039 0.0089 0.056 REFINED ZERO-POINT SHIFT :-0.0026 deg. 2-theta REDUCED CELL : A=12.9084 B= 4.5403 C=13.7335 BETA= 95.564 VOLUME= 801.10 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. 1 0 0 13.64597 13.66333 -0.01736 6.477 6.469 0.008 2 0 0 6.84340 6.83304 0.01035 12.936 12.956 -0.020 ( 2 0 0) 6.63259 **************** 13.349 -0.393 1 0 -2 6.04761 6.04263 0.00498 14.647 14.659 -0.012 2 0 1 5.80489 5.80397 0.00092 15.263 15.265 -0.002 ( 1 0 2) 5.44017 **************** 16.293 -0.489 *( 2 0 -2) 5.15677 **************** 17.195 0.818* *( 2 0 -2) 4.74677 **************** 18.693 -0.680* 0 1 0 4.53530 4.53973 -0.00443 19.573 19.554 0.019 2 0 2 4.45862 4.46890 -0.01028 19.913 19.867 0.046 1 1 0 4.30794 4.30830 -0.00036 20.617 20.615 0.002 1 0 3 3.98577 3.97763 0.00814 22.304 22.350 -0.046 2 0 -3 3.79432 3.79800 -0.00369 23.445 23.422 0.023 ( 2 1 0) 3.74674 **************** 23.747 -0.221 2 1 1 3.58246 3.57596 0.00650 24.853 24.899 -0.046 2 0 3 3.47839 3.47994 -0.00155 25.609 25.597 0.012 4 0 -1 3.38589 3.38458 0.00131 26.321 26.331 -0.010 3 0 -3 3.28116 3.28308 -0.00193 27.177 27.161 0.016 2 1 2 3.18244 3.18486 -0.00242 28.037 28.015 0.022 2 0 -4 3.02275 3.02159 0.00116 29.551 29.563 -0.012 * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 15 .- LINES CALCULATED = 49 * MEAN ABSOLUTE DISCREPANCIES =0.1086E-03 =0.1977E-01 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.6500E-01 * FIGURES OF MERIT 1.- M( 15) = 10.3 2.- F( 15) = 15.5(0.0198, 49) --------- M O N O C L I N I C S Y S T E M DIRECT PARAMETERS : A=13.8339 B= 6.8785 C= 8.5129 BETA= 99.850 VOLUME= 798.11 STANDARD DEVIATIONS : 0.0112 0.0093 0.0126 0.080 REFINED ZERO-POINT SHIFT : 0.0067 deg. 2-theta REDUCED CELL : A= 8.5129 B= 6.8785 C=13.8339 BETA= 99.850 VOLUME= 798.11 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. 1 0 0 13.64597 13.64397 0.00200 6.477 6.478 -0.001 2 0 0 6.84340 6.81846 0.02493 12.936 12.984 -0.048 1 0 1 6.63259 6.65663 -0.02404 13.349 13.301 0.048 ( 1 1 0) 6.04761 **************** 14.647 -0.230 2 0 -1 5.80489 5.79920 0.00569 15.263 15.278 -0.015 ( 0 1 1) 5.44017 **************** 16.293 0.368 1 1 -1 5.15677 5.14947 0.00730 17.195 17.220 -0.025 ( 1 1 1) 4.74677 **************** 18.693 -0.146 3 0 0 4.53530 4.54486 -0.00956 19.573 19.531 0.042 ( 2 1 -1) 4.45862 **************** 19.913 0.112 3 0 -1 4.30794 4.31743 -0.00949 20.617 20.571 0.046 2 1 1 3.98577 3.98947 -0.00370 22.304 22.283 0.021 3 1 0 3.79432 3.79206 0.00225 23.445 23.459 -0.014 3 0 1 3.74674 3.73720 0.00954 23.747 23.809 -0.062 0 1 2 3.58246 3.58164 0.00082 24.853 24.859 -0.006 ( 0 2 0) 3.47839 **************** 25.609 0.290 2 1 -2 3.38589 3.38039 0.00550 26.321 26.365 -0.044 3 0 -2 3.38440 0.00149 26.333 -0.012 3 1 1 3.28116 3.28390 -0.00275 27.177 27.154 0.023 0 2 1 3.18244 3.18285 -0.00041 28.037 28.033 0.004 4 1 -1 3.02275 3.02259 0.00016 29.551 29.553 -0.002 * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 15 .- LINES CALCULATED = 42 * MEAN ABSOLUTE DISCREPANCIES =0.1197E-03 =0.2443E-01 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.6500E-01 * FIGURES OF MERIT 1.- M( 15) = 10.9 2.- F( 15) = 14.6(0.0244, 42) --------- M O N O C L I N I C S Y S T E M DIRECT PARAMETERS : A=13.6285 B=13.1915 C= 4.5536 BETA= 95.897 VOLUME= 814.31 STANDARD DEVIATIONS : 0.0156 0.0290 0.0041 0.086 REFINED ZERO-POINT SHIFT : 0.0727 deg. 2-theta REDUCED CELL : A= 4.5536 B=13.1915 C=13.6285 BETA= 95.897 VOLUME= 814.31 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. 1 0 0 13.64597 13.70895 -0.06297 6.477 6.447 0.030 2 0 0 6.84340 6.81592 0.02747 12.936 12.988 -0.052 0 2 0 6.63259 6.63149 0.00110 13.349 13.351 -0.002 2 1 0 6.04761 6.05866 -0.01106 14.647 14.620 0.027 *( 1 2 0) 5.80489 **************** 15.263 -0.399* *( 1 2 0) 5.44017 **************** 16.293 -1.429* *( 2 2 0) 5.15677 **************** 17.195 1.504* 2 2 0 4.74677 4.74528 0.00149 18.693 18.699 -0.006 0 0 1 4.53530 4.54614 -0.01085 19.573 19.526 0.047 3 0 0 4.53539 -0.00009 19.573 0.000 1 0 -1 4.45862 4.45114 0.00749 19.913 19.947 -0.034 0 1 1 4.30794 4.29886 0.00908 20.617 20.661 -0.044 1 1 1 3.98577 3.98816 -0.00238 22.304 22.291 0.014 2 1 -1 3.79432 3.80314 -0.00882 23.445 23.390 0.055 0 2 1 3.74674 3.74507 0.00167 23.747 23.758 -0.011 3 2 0 3.73905 0.00770 23.797 -0.050 ( 2 0 1) 3.58246 **************** 24.853 -0.189 2 1 1 3.47839 3.48184 -0.00345 25.609 25.583 0.026 3 0 -1 3.38589 3.38638 -0.00049 26.321 26.317 0.004 3 1 -1 3.28116 3.28028 0.00088 27.177 27.184 -0.007 ( 2 2 1) 3.18244 **************** 28.037 0.137 4 2 0 3.02275 3.02168 0.00107 29.551 29.562 -0.011 * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 15 .- LINES CALCULATED = 40 * MEAN ABSOLUTE DISCREPANCIES =0.1022E-03 =0.2151E-01 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.6500E-01 * FIGURES OF MERIT 1.- M( 15) = 13.4 2.- F( 15) = 17.4(0.0215, 40) --------- M O N O C L I N I C S Y S T E M DIRECT PARAMETERS : A=14.8936 B= 4.5440 C=12.1459 BETA= 95.981 VOLUME= 817.52 STANDARD DEVIATIONS : 0.0198 0.0038 0.0108 0.085 REFINED ZERO-POINT SHIFT :-0.0051 deg. 2-theta REDUCED CELL : A=12.1459 B= 4.5440 C=14.8936 BETA= 95.981 VOLUME= 817.52 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. ( 1 0 0) 13.64597 **************** 6.477 -0.505 ( 2 0 -1) 6.84340 **************** 12.936 0.425 2 0 -1 6.63259 6.62677 0.00582 13.349 13.361 -0.012 0 0 2 6.04761 6.03777 0.00984 14.647 14.671 -0.024 2 0 1 6.03767 0.00994 14.671 -0.024 1 0 -2 5.80489 5.80647 -0.00157 15.263 15.259 0.004 ( 1 0 2) 5.44017 **************** 16.293 0.129 ( 2 0 -2) 5.15677 **************** 17.195 0.767 3 0 -1 4.74677 4.74567 0.00110 18.693 18.697 -0.004 0 1 0 4.53530 4.54286 -0.00756 19.573 19.540 0.033 2 0 2 4.45862 4.45756 0.00106 19.913 19.918 -0.005 ( 1 1 0) 4.30794 **************** 20.617 -0.169 1 0 -3 3.98577 3.99140 -0.00563 22.304 22.272 0.032 1 0 3 3.79432 3.78616 0.00816 23.445 23.496 -0.051 2 1 -1 3.74674 3.74727 -0.00052 23.747 23.744 0.003 1 1 -2 3.58246 3.57823 0.00423 24.853 24.883 -0.030 1 1 2 3.47839 3.47603 0.00235 25.609 25.627 -0.018 2 0 3 3.38589 3.39168 -0.00579 26.321 26.275 0.046 3 1 -1 3.28116 3.28191 -0.00075 27.177 27.171 0.006 2 1 2 3.18244 3.18195 0.00049 28.037 28.041 -0.004 0 0 4 3.02275 3.01942 0.00333 29.551 29.584 -0.033 1 0 -4 3.02082 0.00193 29.570 -0.019 3 1 -2 3.01634 0.00641 29.615 -0.064 4 0 2 3.01937 0.00338 29.585 -0.034 * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 15 .- LINES CALCULATED = 46 * MEAN ABSOLUTE DISCREPANCIES =0.1103E-03 =0.1945E-01 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.6500E-01 * FIGURES OF MERIT 1.- M( 15) = 10.8 2.- F( 15) = 16.8(0.0194, 46) --------- M O N O C L I N I C S Y S T E M DIRECT PARAMETERS : A=18.1174 B= 3.7249 C=11.7422 BETA= 96.409 VOLUME= 787.47 STANDARD DEVIATIONS : 0.0161 0.0033 0.0164 0.086 REFINED ZERO-POINT SHIFT : 0.1450 deg. 2-theta REDUCED CELL : A=11.7422 B= 3.7249 C=18.1174 BETA= 96.409 VOLUME= 787.47 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. ( 0 0 1) 13.64597 **************** 6.477 0.954 2 0 1 6.84340 6.84697 -0.00357 12.936 12.929 0.007 ( 2 0 1) 6.63259 **************** 13.349 -0.420 3 0 0 6.04761 6.06059 -0.01299 14.647 14.615 0.032 1 0 -2 5.80489 5.79548 0.00941 15.263 15.288 -0.025 1 0 2 5.44017 5.42438 0.01579 16.293 16.341 -0.048 3 0 1 5.15677 5.15267 0.00411 17.195 17.209 -0.014 ( 2 0 2) 4.74677 **************** 18.693 0.189 4 0 0 4.53530 4.53404 0.00125 19.573 19.579 -0.005 3 0 -2 4.45862 4.47034 -0.01171 19.913 19.860 0.053 ( 4 0 -1) 4.30794 **************** 20.617 -0.423 3 0 2 3.98577 3.99333 -0.00755 22.304 22.261 0.043 4 0 -2 3.79432 3.79632 -0.00200 23.445 23.433 0.013 0 1 0 3.74674 3.74729 -0.00055 23.747 23.744 0.004 1 0 3 3.73952 0.00722 23.794 -0.047 2 0 -3 3.74758 -0.00084 23.742 0.005 5 0 -1 3.58246 3.57470 0.00776 24.853 24.908 -0.055 1 1 1 3.47839 3.47854 -0.00015 25.609 25.608 0.001 ( 4 0 2) 3.38589 **************** 26.321 -0.143 2 1 1 3.28116 3.28075 0.00041 27.177 27.181 -0.003 3 1 0 3.18244 3.18086 0.00158 28.037 28.051 -0.014 3 1 1 3.02275 3.02449 -0.00174 29.551 29.534 0.017 * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 15 .- LINES CALCULATED = 48 * MEAN ABSOLUTE DISCREPANCIES =0.1138E-03 =0.2218E-01 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.6500E-01 * FIGURES OF MERIT 1.- M( 15) = 10.0 2.- F( 15) = 14.1(0.0222, 48) --------- M O N O C L I N I C S Y S T E M DIRECT PARAMETERS : A=20.1280 B= 5.8405 C= 7.0873 BETA= 97.319 VOLUME= 826.37 STANDARD DEVIATIONS : 0.0217 0.0079 0.0055 0.083 REFINED ZERO-POINT SHIFT :-0.0366 deg. 2-theta REDUCED CELL : A= 7.0873 B= 5.8405 C=20.1280 BETA= 97.319 VOLUME= 826.37 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. ( 1 0 0) 13.64597 **************** 6.477 -2.014 ( 1 0 -1) 6.84340 **************** 12.936 -0.093 3 0 0 6.63259 6.63652 -0.00393 13.349 13.341 0.008 ( 2 0 -1) 6.04761 **************** 14.647 -0.153 0 1 0 5.80489 5.82648 -0.02159 15.263 15.206 0.057 2 0 1 5.44017 5.41890 0.02127 16.293 16.357 -0.064 3 0 -1 5.15677 5.16190 -0.00512 17.195 17.178 0.017 *( 3 0 1) 4.74677 **************** 18.693 0.845* 3 0 1 4.53530 4.54341 -0.00811 19.573 19.538 0.035 1 1 -1 4.45862 4.45304 0.00558 19.913 19.938 -0.025 1 1 1 4.30794 4.30066 0.00728 20.617 20.652 -0.035 5 0 0 3.98577 3.98634 -0.00057 22.304 22.301 0.003 4 1 0 3.79432 3.78847 0.00585 23.445 23.482 -0.037 *( 4 1 0) 3.74674 **************** 23.747 -0.265* 3 1 1 3.58246 3.58504 -0.00258 24.853 24.835 0.018 4 1 -1 3.47839 3.47802 0.00037 25.609 25.612 -0.003 1 0 2 3.38589 3.38400 0.00189 26.321 26.336 -0.015 3 0 -2 3.28116 3.28123 -0.00007 27.177 27.176 0.001 2 0 2 3.18244 3.18631 -0.00388 28.037 28.002 0.035 1 1 -2 3.02275 3.02328 -0.00053 29.551 29.546 0.005 * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 15 .- LINES CALCULATED = 42 * MEAN ABSOLUTE DISCREPANCIES =0.1208E-03 =0.2392E-01 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.6500E-01 * FIGURES OF MERIT 1.- M( 15) = 10.8 2.- F( 15) = 14.9(0.0239, 42) --------- ANGLE RANGE SCANNED : BETA MIN=100.000 Deg. BETA MAX=105.000 Deg. M O N O C L I N I C S Y S T E M DIRECT PARAMETERS : A=13.5945 B=13.7566 C= 4.5694 BETA=104.554 VOLUME= 827.12 STANDARD DEVIATIONS : 0.0149 0.0212 0.0055 0.109 REFINED ZERO-POINT SHIFT :-0.0709 deg. 2-theta REDUCED CELL : A= 4.5694 B=13.7566 C=13.2088 BETA= 95.009 VOLUME= 827.12 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. 0 1 0 13.64597 13.60659 0.03939 6.477 6.496 -0.019 0 2 0 6.84340 6.84076 0.00263 12.936 12.941 -0.005 ( 2 0 0) 6.63259 **************** 13.349 0.180 1 2 0 6.04761 6.06626 -0.01865 14.647 14.602 0.045 *( 2 1 0) 5.80489 **************** 15.263 -0.266* *( 2 1 0) 5.44017 **************** 16.293 -1.296* *( 2 2 0) 5.15677 **************** 17.195 1.539* 2 2 0 4.74677 4.73657 0.01020 18.693 18.734 -0.041 1 0 -1 4.53530 4.53559 -0.00029 19.573 19.572 0.001 ( 0 0 1) 4.45862 **************** 19.913 0.234 1 1 -1 4.30794 4.30679 0.00115 20.617 20.623 -0.006 1 3 0 4.31537 -0.00743 20.581 0.036 2 1 -1 3.98577 3.99580 -0.01003 22.304 22.247 0.057 1 2 -1 3.79432 3.78467 0.00964 23.445 23.506 -0.061 1 1 1 3.74674 3.74668 0.00006 23.747 23.747 0.000 2 3 0 3.75086 -0.00412 23.721 0.026 3 0 -1 3.58246 3.58905 -0.00659 24.853 24.807 0.046 3 1 -1 3.47839 3.47251 0.00588 25.609 25.653 -0.044 1 2 1 3.38589 3.38775 -0.00186 26.321 26.306 0.015 4 0 0 3.28116 3.28116 0.00000 27.177 27.177 0.000 0 3 1 3.18244 3.17547 0.00696 28.037 28.100 -0.063 3 2 -1 3.18107 0.00136 28.049 -0.012 4 0 -1 3.02275 3.02196 0.00079 29.551 29.559 -0.008 * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 15 .- LINES CALCULATED = 41 * MEAN ABSOLUTE DISCREPANCIES =0.1279E-03 =0.2397E-01 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.6500E-01 * FIGURES OF MERIT 1.- M( 15) = 10.4 2.- F( 15) = 15.3(0.0240, 41) --------- M O N O C L I N I C S Y S T E M DIRECT PARAMETERS : A=13.9714 B= 6.5558 C= 9.2451 BETA=101.202 VOLUME= 830.65 STANDARD DEVIATIONS : 0.0148 0.0063 0.0074 0.074 REFINED ZERO-POINT SHIFT :-0.0083 deg. 2-theta REDUCED CELL : A= 9.2451 B= 6.5558 C=13.9714 BETA=101.202 VOLUME= 830.65 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. 1 0 0 13.64597 13.68768 -0.04171 6.477 6.457 0.020 2 0 0 6.84340 6.84826 -0.00486 12.936 12.927 0.009 ( 0 1 0) 6.63259 **************** 13.349 0.165 2 0 -1 6.04761 6.05973 -0.01212 14.647 14.618 0.029 ( 1 1 0) 5.80489 **************** 15.263 -0.275 ( 0 1 1) 5.44017 **************** 16.293 0.401 1 1 -1 5.15677 5.15297 0.00380 17.195 17.208 -0.013 2 1 0 4.74677 4.73502 0.01175 18.693 18.740 -0.047 0 0 2 4.53530 4.53257 0.00273 19.573 19.585 -0.012 2 1 -1 4.45862 4.44944 0.00919 19.913 19.955 -0.042 ( 3 0 -1) 4.30794 **************** 20.617 -0.617 2 1 1 3.98577 3.98347 0.00231 22.304 22.317 -0.013 3 0 1 3.79432 3.79323 0.00109 23.445 23.452 -0.007 1 1 -2 3.74674 3.75231 -0.00557 23.747 23.711 0.036 3 1 0 3.74683 -0.00009 23.746 0.001 3 0 -2 3.58246 3.58414 -0.00168 24.853 24.841 0.012 2 0 2 3.47839 3.48184 -0.00345 25.609 25.583 0.026 ( 4 0 0) 3.38589 **************** 26.321 -0.308 0 2 0 3.28116 3.27690 0.00426 27.177 27.213 -0.036 3 1 1 3.28311 -0.00195 27.161 0.016 1 2 0 3.18244 3.18704 -0.00460 28.037 27.996 0.041 0 0 3 3.02275 3.02215 0.00060 29.551 29.557 -0.006 4 0 1 3.01643 0.00632 29.614 -0.063 * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 15 .- LINES CALCULATED = 44 * MEAN ABSOLUTE DISCREPANCIES =0.1004E-03 =0.1956E-01 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.6500E-01 * FIGURES OF MERIT 1.- M( 15) = 12.4 2.- F( 15) = 17.4(0.0196, 44) --------- M O N O C L I N I C S Y S T E M DIRECT PARAMETERS : A=16.4156 B= 3.8896 C=13.3133 BETA=104.690 VOLUME= 822.26 STANDARD DEVIATIONS : 0.0114 0.0023 0.0078 0.062 REFINED ZERO-POINT SHIFT : 0.1060 deg. 2-theta REDUCED CELL : A=13.3133 B= 3.8896 C=16.4156 BETA=104.690 VOLUME= 822.26 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. ( 0 0 1) 13.64597 **************** 6.477 0.281 ( 1 0 -2) 6.84340 **************** 12.936 0.422 1 0 -2 6.63259 6.62800 0.00458 13.349 13.358 -0.009 ( 2 0 1) 6.04761 **************** 14.647 -0.238 2 0 -2 5.80489 5.80739 -0.00250 15.263 15.256 0.007 3 0 -1 5.44017 5.43570 0.00447 16.293 16.307 -0.013 ( 3 0 0) 5.15677 **************** 17.195 -0.552 3 0 -2 4.74677 4.74414 0.00263 18.693 18.704 -0.010 3 0 1 4.53530 4.53416 0.00114 19.573 19.578 -0.005 1 0 -3 4.45862 4.46050 -0.00188 19.913 19.905 0.008 0 0 3 4.30794 4.31457 -0.00663 20.617 20.585 0.032 4 0 0 3.98577 3.98839 -0.00262 22.304 22.289 0.015 1 1 0 3.79432 3.79472 -0.00041 23.445 23.443 0.003 0 1 1 3.74674 3.73979 0.00695 23.747 23.792 -0.045 1 1 1 3.58246 3.58242 0.00004 24.853 24.853 0.000 2 1 -1 3.47839 3.48452 -0.00613 25.609 25.563 0.046 4 0 -3 3.38589 3.38509 0.00080 26.321 26.327 -0.006 ( 2 1 1) 3.28116 **************** 27.177 -0.096 1 1 2 3.18244 3.18768 -0.00524 28.037 27.990 0.047 5 0 0 3.18759 -0.00515 27.991 0.046 1 0 4 3.02275 3.02071 0.00204 29.551 29.571 -0.020 * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 15 .- LINES CALCULATED = 50 * MEAN ABSOLUTE DISCREPANCIES =0.1038E-03 =0.1776E-01 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.6500E-01 * FIGURES OF MERIT 1.- M( 15) = 10.5 2.- F( 15) = 16.9(0.0178, 50) --------- M O N O C L I N I C S Y S T E M DIRECT PARAMETERS : A=19.3587 B= 3.1832 C=13.8980 BETA=101.298 VOLUME= 839.83 STANDARD DEVIATIONS : 0.0126 0.0027 0.0071 0.048 REFINED ZERO-POINT SHIFT :-0.0068 deg. 2-theta REDUCED CELL : A=13.8980 B= 3.1832 C=19.3587 BETA=101.298 VOLUME= 839.83 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. 0 0 1 13.64597 13.61442 0.03155 6.477 6.492 -0.015 0 0 2 6.84340 6.81079 0.03261 12.936 12.998 -0.062 1 0 -2 6.85129 -0.00789 12.921 0.015 ( 0 0 2) 6.63259 **************** 13.349 -0.351 1 0 2 6.04761 6.04515 0.00246 14.647 14.653 -0.006 *( 1 0 2) 5.80489 **************** 15.263 -0.610* ( 3 0 1) 5.44017 **************** 16.293 0.275 3 0 -2 5.15677 5.16727 -0.01050 17.195 17.160 0.035 4 0 0 4.74677 4.74418 0.00259 18.693 18.703 -0.010 0 0 3 4.53530 4.54133 -0.00603 19.573 19.547 0.026 2 0 -3 4.45862 4.44987 0.00875 19.913 19.953 -0.040 4 0 -2 4.30794 4.30918 -0.00124 20.617 20.611 0.006 ( 3 0 -3) 3.98577 **************** 22.304 -0.565 5 0 0 3.79432 3.79563 -0.00131 23.445 23.437 0.008 *( 5 0 0) 3.74674 **************** 23.747 -0.310* 4 0 2 3.58246 3.57849 0.00397 24.853 24.881 -0.028 1 0 -4 3.47839 3.47310 0.00529 25.609 25.649 -0.040 5 0 1 3.48428 -0.00589 25.565 0.044 3 0 3 3.38589 3.38832 -0.00243 26.321 26.302 0.019 3 0 -4 3.28116 3.27934 0.00182 27.177 27.192 -0.015 0 1 0 3.18244 3.18244 0.00000 28.037 28.037 0.000 2 0 4 3.02275 3.02329 -0.00054 29.551 29.546 0.005 2 1 0 3.01732 0.00543 29.605 -0.054 * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 15 .- LINES CALCULATED = 52 * MEAN ABSOLUTE DISCREPANCIES =0.9302E-04 =0.1794E-01 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.6500E-01 * FIGURES OF MERIT 1.- M( 15) = 11.3 2.- F( 15) = 16.1(0.0179, 52) --------- ANGLE RANGE SCANNED : BETA MIN=105.000 Deg. BETA MAX=110.000 Deg. M O N O C L I N I C S Y S T E M DIRECT PARAMETERS : A=14.0957 B= 4.8996 C=12.8105 BETA=108.980 VOLUME= 836.63 STANDARD DEVIATIONS : 0.0117 0.0042 0.0088 0.076 REFINED ZERO-POINT SHIFT :-0.0329 deg. 2-theta REDUCED CELL : A=12.8105 B= 4.8996 C=14.0957 BETA=108.980 VOLUME= 836.63 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. ( 1 0 0) 13.64597 **************** 6.477 0.187 2 0 -1 6.84340 6.83920 0.00420 12.936 12.944 -0.008 2 0 0 6.63259 6.64826 -0.01568 13.349 13.317 0.032 0 0 2 6.04761 6.04348 0.00413 14.647 14.657 -0.010 *( 0 0 2) 5.80489 **************** 15.263 -0.606* 2 0 -2 5.44017 5.43989 0.00028 16.293 16.294 -0.001 2 0 1 5.15677 5.16209 -0.00532 17.195 17.177 0.018 ( 3 0 -1) 4.74677 **************** 18.693 0.245 0 1 1 4.53530 4.53455 0.00075 19.573 19.576 -0.003 1 1 -1 4.45862 4.46164 -0.00302 19.913 19.899 0.014 3 0 -2 4.30794 4.30682 0.00112 20.617 20.622 -0.005 2 1 -1 3.98577 3.98058 0.00519 22.304 22.334 -0.029 0 1 2 3.79432 3.80402 -0.00970 23.445 23.384 0.061 3 0 1 3.78648 0.00784 23.494 -0.049 ( 3 0 1) 3.74674 **************** 23.747 -0.253 ( 2 1 1) 3.58246 **************** 24.853 0.214 1 1 2 3.47839 3.47506 0.00333 25.609 25.634 -0.025 3 1 -1 3.38589 3.38535 0.00054 26.321 26.325 -0.004 3 1 0 3.28116 3.28740 -0.00624 27.177 27.124 0.053 1 0 -4 3.18244 3.18189 0.00055 28.037 28.042 -0.005 0 0 4 3.02275 3.02520 -0.00246 29.551 29.527 0.025 * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 15 .- LINES CALCULATED = 49 * MEAN ABSOLUTE DISCREPANCIES =0.1044E-03 =0.1871E-01 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.6500E-01 * FIGURES OF MERIT 1.- M( 15) = 10.7 2.- F( 15) = 16.4(0.0187, 49) --------- ANGLE RANGE SCANNED : BETA MIN=110.000 Deg. BETA MAX=115.000 Deg. M O N O C L I N I C S Y S T E M DIRECT PARAMETERS : A= 8.6158 B=13.5760 C= 7.5183 BETA=112.319 VOLUME= 813.52 STANDARD DEVIATIONS : 0.0104 0.0108 0.0064 0.094 REFINED ZERO-POINT SHIFT :-0.0102 deg. 2-theta REDUCED CELL : A= 7.5183 B=13.5760 C= 8.6158 BETA=112.319 VOLUME= 813.52 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. 0 1 0 13.64597 13.55490 0.09108 6.477 6.521 -0.044 1 1 0 6.84340 6.86795 -0.02455 12.936 12.890 0.046 1 0 -1 6.63259 6.63033 0.00225 13.349 13.354 -0.005 *( 1 1 -1) 6.04761 **************** 14.647 0.223* *( 1 1 -1) 5.80489 **************** 15.263 -0.393* *( 1 2 0) 5.44017 **************** 16.293 0.875* 1 2 0 5.15677 5.16478 -0.00801 17.195 17.168 0.027 1 2 -1 4.74677 4.74240 0.00437 18.693 18.710 -0.017 0 3 0 4.53530 4.52302 0.01228 19.573 19.627 -0.054 1 0 1 4.45862 4.46470 -0.00607 19.913 19.886 0.027 ( 1 1 1) 4.30794 **************** 20.617 0.328 2 0 0 3.98577 3.98337 0.00240 22.304 22.318 -0.014 0 3 1 3.79432 3.79149 0.00283 23.445 23.463 -0.018 1 0 -2 3.74674 3.75056 -0.00382 23.747 23.723 0.025 1 3 -1 3.73707 0.00968 23.809 -0.062 2 2 -1 3.58246 3.58054 0.00191 24.853 24.867 -0.013 0 0 2 3.47839 3.47616 0.00223 25.609 25.626 -0.017 0 4 0 3.38589 3.39272 -0.00683 26.321 26.267 0.054 1 2 -2 3.28116 3.28265 -0.00149 27.177 27.164 0.013 1 3 1 3.18244 3.17793 0.00451 28.037 28.078 -0.041 1 4 -1 3.02275 3.02065 0.00210 29.551 29.572 -0.021 * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 16 .- LINES CALCULATED = 38 * MEAN ABSOLUTE DISCREPANCIES =0.1388E-03 =0.2712E-01 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.6500E-01 * FIGURES OF MERIT 1.- M( 16) = 10.4 2.- F( 16) = 15.5(0.0271, 38) --------- ANGLE RANGE SCANNED : BETA MIN=115.000 Deg. BETA MAX=120.000 Deg. M O N O C L I N I C S Y S T E M DIRECT PARAMETERS : A=15.1590 B= 6.5501 C= 9.2313 BETA=115.555 VOLUME= 826.93 STANDARD DEVIATIONS : 0.0148 0.0070 0.0122 0.080 REFINED ZERO-POINT SHIFT : 0.0193 deg. 2-theta REDUCED CELL : A= 9.2313 B= 6.5501 C=13.9384 BETA=101.136 VOLUME= 826.93 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. 1 0 0 13.64597 13.71689 -0.07091 6.477 6.444 0.034 2 0 0 6.84340 6.84815 -0.00475 12.936 12.927 0.009 ( 0 1 0) 6.63259 **************** 13.349 0.150 1 0 1 6.04761 6.05585 -0.00824 14.647 14.627 0.020 ( 1 1 0) 5.80489 **************** 15.263 -0.286 ( 1 1 -1) 5.44017 **************** 16.293 0.390 0 1 1 5.15677 5.15422 0.00255 17.195 17.204 -0.009 2 1 0 4.74677 4.73493 0.01184 18.693 18.740 -0.047 2 0 -2 4.53530 4.53318 0.00212 19.573 19.582 -0.009 1 1 1 4.45862 4.44770 0.01092 19.913 19.962 -0.049 ( 2 0 1) 4.30794 **************** 20.617 -0.594 3 1 -1 3.98577 3.98367 0.00210 22.304 22.316 -0.012 4 0 -1 3.79432 3.79181 0.00251 23.445 23.461 -0.016 1 1 -2 3.74674 3.75130 -0.00456 23.747 23.718 0.029 3 1 0 3.74466 0.00208 23.760 -0.013 1 0 2 3.58246 3.57946 0.00299 24.853 24.874 -0.021 4 0 -2 3.47839 3.48165 -0.00327 25.609 25.585 0.024 ( 4 0 0) 3.38589 **************** 26.321 -0.279 0 2 0 3.28116 3.27731 0.00385 27.177 27.210 -0.033 4 1 -1 3.28190 -0.00074 27.171 0.006 1 2 0 3.18244 3.18713 -0.00469 28.037 27.995 0.042 2 0 2 3.02275 3.02589 -0.00314 29.551 29.520 0.031 3 0 -3 3.02110 0.00165 29.568 -0.017 * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 15 .- LINES CALCULATED = 44 * MEAN ABSOLUTE DISCREPANCIES =0.1124E-03 =0.2189E-01 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.6500E-01 * FIGURES OF MERIT 1.- M( 15) = 11.1 2.- F( 15) = 15.6(0.0219, 44) --------- ITERATION NUMBER AT EACH DICHOTOMY LEVEL : 12232 66513 68175 21917 6142 4410 4173 ANGLE RANGE SCANNED : BETA MIN= 90.000 Deg. BETA MAX= 95.000 Deg. ANGLE RANGE SCANNED : BETA MIN= 95.000 Deg. BETA MAX=100.000 Deg. ANGLE RANGE SCANNED : BETA MIN=100.000 Deg. BETA MAX=105.000 Deg. ANGLE RANGE SCANNED : BETA MIN=105.000 Deg. BETA MAX=110.000 Deg. ANGLE RANGE SCANNED : BETA MIN=110.000 Deg. BETA MAX=115.000 Deg. ANGLE RANGE SCANNED : BETA MIN=115.000 Deg. BETA MAX=120.000 Deg. ITERATION NUMBER AT EACH DICHOTOMY LEVEL : 12582 59030 60042 8592 0 0 0 ANGLE RANGE SCANNED : BETA MIN= 90.000 Deg. BETA MAX= 95.000 Deg. ANGLE RANGE SCANNED : BETA MIN= 95.000 Deg. BETA MAX=100.000 Deg. ANGLE RANGE SCANNED : BETA MIN=100.000 Deg. BETA MAX=105.000 Deg. ANGLE RANGE SCANNED : BETA MIN=105.000 Deg. BETA MAX=110.000 Deg. ANGLE RANGE SCANNED : BETA MIN=110.000 Deg. BETA MAX=115.000 Deg. ANGLE RANGE SCANNED : BETA MIN=115.000 Deg. BETA MAX=120.000 Deg. ITERATION NUMBER AT EACH DICHOTOMY LEVEL : 13604 74807 136255 33965 0 0 0 ANGLE RANGE SCANNED : BETA MIN= 90.000 Deg. BETA MAX= 95.000 Deg. ANGLE RANGE SCANNED : BETA MIN= 95.000 Deg. BETA MAX=100.000 Deg. ANGLE RANGE SCANNED : BETA MIN=100.000 Deg. BETA MAX=105.000 Deg. ANGLE RANGE SCANNED : BETA MIN=105.000 Deg. BETA MAX=110.000 Deg. ANGLE RANGE SCANNED : BETA MIN=110.000 Deg. BETA MAX=115.000 Deg. ANGLE RANGE SCANNED : BETA MIN=115.000 Deg. BETA MAX=120.000 Deg. ITERATION NUMBER AT EACH DICHOTOMY LEVEL : 14341 84596 246063 106594 2 0 0 END OF SEARCH FOR MONOCLINIC SOLUTIONS -------------------------------------- ======================================================================= >>>> SEARCH OF SOLUTIONS WITH A ZERO ERROR ON INPUT DATA = 0.096 Deg. 2Theta >>>> Search No. 2 (2/2) ======================================================================= SEARCH OF MONOCLINIC SOLUTION(S) ******************************** SEARCH OF MONOCLINIC SOLUTION(S) WITHIN THE LIMITS ON LINEAR PARAMETERS *********************************************************************** (SLIGHT TOLERANCE ACCEPTED): AMAX= 20.000 BMAX= 20.000 CMAX= 20.000 VOLUME DOMAIN BEING SCANNED : =========================== LOWER BOUND = 800.00 A**3 HIGHER BOUND = 1200.00 A**3 ANGLE RANGE SCANNED : BETA MIN= 90.000 Deg. BETA MAX= 95.000 Deg. ANGLE RANGE SCANNED : BETA MIN= 95.000 Deg. BETA MAX=100.000 Deg. ANGLE RANGE SCANNED : BETA MIN=100.000 Deg. BETA MAX=105.000 Deg. ANGLE RANGE SCANNED : BETA MIN=105.000 Deg. BETA MAX=110.000 Deg. ANGLE RANGE SCANNED : BETA MIN=110.000 Deg. BETA MAX=115.000 Deg. ANGLE RANGE SCANNED : BETA MIN=115.000 Deg. BETA MAX=120.000 Deg. ITERATION NUMBER AT EACH DICHOTOMY LEVEL : 2196 1011 87 2 0 0 0 ANGLE RANGE SCANNED : BETA MIN= 90.000 Deg. BETA MAX= 95.000 Deg. ANGLE RANGE SCANNED : BETA MIN= 95.000 Deg. BETA MAX=100.000 Deg. ANGLE RANGE SCANNED : BETA MIN=100.000 Deg. BETA MAX=105.000 Deg. ANGLE RANGE SCANNED : BETA MIN=105.000 Deg. BETA MAX=110.000 Deg. ANGLE RANGE SCANNED : BETA MIN=110.000 Deg. BETA MAX=115.000 Deg. ANGLE RANGE SCANNED : BETA MIN=115.000 Deg. BETA MAX=120.000 Deg. ITERATION NUMBER AT EACH DICHOTOMY LEVEL : 11367 10459 2591 198 3 0 0 ANGLE RANGE SCANNED : BETA MIN= 90.000 Deg. BETA MAX= 95.000 Deg. M O N O C L I N I C S Y S T E M DIRECT PARAMETERS : A=13.0037 B=13.3759 C= 6.2842 BETA= 94.469 VOLUME=1089.73 STANDARD DEVIATIONS : 0.0101 0.0095 0.0054 0.085 REFINED ZERO-POINT SHIFT :-0.0083 deg. 2-theta REDUCED CELL : A= 6.2842 B=13.3759 C=13.0037 BETA= 94.469 VOLUME=1089.73 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. 1 0 0 12.98393 12.94840 0.03553 6.808 6.826 -0.019 0 2 0 6.67357 6.68378 -0.01021 13.267 13.246 0.020 2 0 0 6.47301 6.47816 -0.00515 13.680 13.669 0.011 1 2 0 5.91484 5.94037 -0.02553 14.978 14.913 0.065 0 1 1 5.68254 5.67057 0.01197 15.594 15.627 -0.033 1 1 -1 5.33270 5.33517 -0.00246 16.624 16.616 0.008 1 1 1 5.06022 5.06555 -0.00532 17.526 17.507 0.019 2 2 0 4.66501 4.65260 0.01241 19.024 19.075 -0.051 0 3 0 4.46070 4.45680 0.00390 19.904 19.921 -0.018 1 2 -1 4.38654 4.38921 -0.00267 20.244 20.231 0.012 1 2 1 4.24068 4.23538 0.00530 20.948 20.974 -0.027 ( 2 2 -1) 3.92829 **************** 22.635 0.532 *( 3 0 -1) 3.74229 **************** 23.776 0.321* 3 0 -1 3.69603 3.69309 0.00294 24.078 24.097 -0.019 1 3 -1 3.53617 3.53857 -0.00240 25.184 25.166 0.017 3 0 1 3.43480 3.43329 0.00151 25.940 25.951 -0.012 0 4 0 3.34463 3.34296 0.00168 26.652 26.665 -0.014 1 4 0 3.24247 3.23704 0.00543 27.508 27.555 -0.047 4 0 0 3.24008 0.00238 27.528 -0.021 4 1 0 3.14609 3.14899 -0.00290 28.368 28.341 0.027 1 0 2 2.99005 2.99134 -0.00129 29.882 29.869 0.013 * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 18 .- LINES CALCULATED = 50 * MEAN ABSOLUTE DISCREPANCIES =0.1098E-03 =0.2246E-01 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.6500E-01 * FIGURES OF MERIT 1.- M( 18) = 10.2 2.- F( 18) = 16.0(0.0225, 50) --------- ANGLE RANGE SCANNED : BETA MIN= 95.000 Deg. BETA MAX=100.000 Deg. ANGLE RANGE SCANNED : BETA MIN=100.000 Deg. BETA MAX=105.000 Deg. ANGLE RANGE SCANNED : BETA MIN=105.000 Deg. BETA MAX=110.000 Deg. ANGLE RANGE SCANNED : BETA MIN=110.000 Deg. BETA MAX=115.000 Deg. ANGLE RANGE SCANNED : BETA MIN=115.000 Deg. BETA MAX=120.000 Deg. ITERATION NUMBER AT EACH DICHOTOMY LEVEL : 19451 40661 19534 3526 501 196 181 ANGLE RANGE SCANNED : BETA MIN= 90.000 Deg. BETA MAX= 95.000 Deg. M O N O C L I N I C S Y S T E M DIRECT PARAMETERS : A= 8.8109 B=16.3347 C= 7.0553 BETA= 93.849 VOLUME=1013.13 STANDARD DEVIATIONS : 0.0063 0.0142 0.0049 0.064 REFINED ZERO-POINT SHIFT :-0.0082 deg. 2-theta REDUCED CELL : A= 7.0553 B=16.3347 C= 8.8109 BETA= 93.849 VOLUME=1013.13 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. ( 0 1 0) 12.98393 **************** 6.808 -1.389 *( 0 1 1) 6.67357 **************** 13.267 0.439* 0 1 1 6.47301 6.46083 0.01218 13.680 13.706 -0.026 ( 1 2 0) 5.91484 **************** 14.978 -0.165 1 0 -1 5.68254 5.68120 0.00134 15.594 15.597 -0.004 0 2 1 5.33270 5.32957 0.00314 16.624 16.634 -0.010 1 0 1 5.32066 0.01204 16.662 -0.038 1 1 1 5.06022 5.05893 0.00129 17.526 17.530 -0.005 1 2 -1 4.66501 4.66349 0.00152 19.024 19.030 -0.006 1 2 1 4.46070 4.45782 0.00288 19.904 19.917 -0.013 2 0 0 4.38654 4.39373 -0.00719 20.244 20.210 0.033 2 1 0 4.24068 4.24287 -0.00219 20.948 20.937 0.011 1 3 -1 3.92829 3.93058 -0.00229 22.635 22.621 0.013 2 1 -1 3.74229 3.74250 -0.00021 23.776 23.774 0.001 1 4 0 3.69603 3.70233 -0.00630 24.078 24.036 0.042 0 4 1 3.53617 3.53120 0.00497 25.184 25.220 -0.036 2 1 1 3.53383 0.00234 25.201 -0.017 0 1 2 3.43480 3.43967 -0.00487 25.940 25.902 0.037 1 0 -2 3.34463 3.34496 -0.00033 26.652 26.649 0.003 1 4 1 3.24247 3.23914 0.00332 27.508 27.536 -0.029 2 3 -1 3.14609 3.14056 0.00553 28.368 28.419 -0.051 2 4 0 2.99005 2.99096 -0.00091 29.882 29.872 0.009 * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 17 .- LINES CALCULATED = 47 * MEAN ABSOLUTE DISCREPANCIES =0.1061E-03 =0.1823E-01 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.6500E-01 * FIGURES OF MERIT 1.- M( 17) = 11.2 2.- F( 17) = 19.8(0.0182, 47) --------- M O N O C L I N I C S Y S T E M DIRECT PARAMETERS : A=13.0191 B= 9.3428 C= 7.5148 BETA= 93.772 VOLUME= 912.08 STANDARD DEVIATIONS : 0.0074 0.0072 0.0036 0.050 REFINED ZERO-POINT SHIFT :-0.0230 deg. 2-theta REDUCED CELL : A= 7.5148 B= 9.3428 C=13.0191 BETA= 93.772 VOLUME= 912.08 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. 1 0 0 12.98393 12.94732 0.03661 6.808 6.827 -0.019 1 0 -1 6.67357 6.67603 -0.00246 13.267 13.262 0.005 2 0 0 6.47301 6.48460 -0.01160 13.680 13.655 0.025 *( 0 1 1) 5.91484 **************** 14.978 0.195* *( 0 1 1) 5.68254 **************** 15.594 -0.421* 2 1 0 5.33270 5.32590 0.00680 16.624 16.645 -0.021 2 0 -1 5.06022 5.07108 -0.01086 17.526 17.488 0.038 0 2 0 4.66501 4.66582 -0.00081 19.024 19.020 0.003 2 1 -1 4.46070 4.45628 0.00441 19.904 19.924 -0.020 1 2 0 4.38654 4.39090 -0.00436 20.244 20.223 0.020 2 1 1 4.24068 4.23467 0.00601 20.948 20.978 -0.030 3 1 0 3.92829 3.92490 0.00340 22.635 22.655 -0.020 0 0 2 3.74229 3.74568 -0.00338 23.776 23.754 0.022 1 2 1 3.75236 -0.01006 23.711 0.065 ( 1 0 -2) 3.69603 **************** 24.078 0.216 1 0 2 3.53617 3.53753 -0.00136 25.184 25.174 0.010 2 2 -1 3.43480 3.43487 -0.00007 25.940 25.939 0.001 2 0 -2 3.34463 3.34095 0.00368 26.652 26.682 -0.030 4 0 0 3.24247 3.24508 -0.00261 27.508 27.485 0.023 2 1 -2 3.14609 3.14573 0.00037 28.368 28.371 -0.003 2 1 2 2.99005 2.98983 0.00022 29.882 29.884 -0.002 * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 17 .- LINES CALCULATED = 45 * MEAN ABSOLUTE DISCREPANCIES =0.8618E-04 =0.1716E-01 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.6500E-01 * FIGURES OF MERIT 1.- M( 17) = 14.4 2.- F( 17) = 22.0(0.0172, 45) --------- ANGLE RANGE SCANNED : BETA MIN= 95.000 Deg. BETA MAX=100.000 Deg. ANGLE RANGE SCANNED : BETA MIN=100.000 Deg. BETA MAX=105.000 Deg. ANGLE RANGE SCANNED : BETA MIN=105.000 Deg. BETA MAX=110.000 Deg. ANGLE RANGE SCANNED : BETA MIN=110.000 Deg. BETA MAX=115.000 Deg. ANGLE RANGE SCANNED : BETA MIN=115.000 Deg. BETA MAX=120.000 Deg. ITERATION NUMBER AT EACH DICHOTOMY LEVEL : 17049 52880 31156 7298 1435 714 863 ANGLE RANGE SCANNED : BETA MIN= 90.000 Deg. BETA MAX= 95.000 Deg. M O N O C L I N I C S Y S T E M DIRECT PARAMETERS : A=17.1100 B= 4.8664 C=10.3269 BETA= 92.096 VOLUME= 859.29 STANDARD DEVIATIONS : 0.0196 0.0039 0.0074 0.070 REFINED ZERO-POINT SHIFT :-0.0427 deg. 2-theta REDUCED CELL : A=10.3269 B= 4.8664 C=17.1100 BETA= 92.096 VOLUME= 859.29 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. ( 1 0 0) 12.98393 **************** 6.808 -1.597 2 0 -1 6.67357 6.68368 -0.01010 13.267 13.247 0.020 2 0 1 6.47301 6.44842 0.02459 13.680 13.732 -0.052 *( 3 0 0) 5.91484 **************** 14.978 0.612* 3 0 0 5.68254 5.68401 -0.00147 15.594 15.590 0.004 ( 0 0 2) 5.33270 **************** 16.624 0.603 3 0 -1 5.06022 5.05602 0.00421 17.526 17.540 -0.015 1 1 0 4.66501 4.67015 -0.00514 19.024 19.003 0.021 ( 2 0 -2) 4.46070 **************** 19.904 -0.093 0 1 1 4.38654 4.39241 -0.00587 20.244 20.216 0.027 1 1 1 4.24068 4.23812 0.00256 20.948 20.960 -0.013 2 1 -1 3.92829 3.93114 -0.00285 22.635 22.618 0.017 3 0 2 3.74229 3.75079 -0.00850 23.776 23.721 0.055 3 1 0 3.69603 3.69446 0.00157 24.078 24.088 -0.010 0 1 2 3.53617 3.53442 0.00175 25.184 25.196 -0.013 0 0 3 3.43480 3.43442 0.00038 25.940 25.943 -0.003 1 0 3 3.34463 3.34355 0.00108 26.652 26.660 -0.009 4 0 -2 3.34731 -0.00268 26.630 0.022 2 1 2 3.24247 3.23739 0.00507 27.508 27.552 -0.044 2 0 3 3.14609 3.14702 -0.00093 28.368 28.359 0.009 3 0 -3 2.99005 2.98979 0.00026 29.882 29.884 -0.003 * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 16 .- LINES CALCULATED = 51 * MEAN ABSOLUTE DISCREPANCIES =0.1032E-03 =0.1961E-01 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.6500E-01 * FIGURES OF MERIT 1.- M( 16) = 10.6 2.- F( 16) = 16.0(0.0196, 51) --------- W A R N I N G : THE NUMBER OF SOLUTIONS FOUND, WITH M(20) .GT.10.00, IS GREATER THAN 30. THE CALCULATION HAS BEEN STOPPED. PLEASE, CHECK YOUR INPUT DATA! --- T O T A L CALCULATION TIME : 110.220 SEC DICVOL04 : USEFUL REFERENCES -------- * LOUER, D. & LOUER, M. (1972). J. APPL. CRYST. 5, 271-275. * BOULTIF, A. & LOUER, D. (1991). J. APPL. CRYST. 24, 987-993.