1 -------------------------------------------------------------------- | *** Bethanechol B1 *** | -------------------------------------------------------------------- INPUT DATA ********** EXPERIMENTAL EXPERIMENTAL 2-THETA ERROR 6.712 0.030 13.171 0.030 13.584 0.030 14.882 0.030 15.498 0.030 16.528 0.030 17.430 0.030 18.928 0.030 19.808 0.030 20.148 0.030 20.852 0.030 22.539 0.030 23.680 0.030 23.982 0.030 25.088 0.030 25.844 0.030 26.556 0.030 27.412 0.030 28.272 0.030 29.786 0.030 ****************************************** ------- 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 = 125.00 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: 5 ************************************************************ ** ** ** ATTENTION : VOS DONNEES SONT-ELLES IRREPROCHABLES ? ** ** WARNING : ARE YOUR DATA IRREPROACHABLE ? ** ** ** ************************************************************ SEARCH OF CUBIC SOLUTION(S) *************************** VOLUME DOMAIN BEING SCANNED : =========================== LOWER BOUND = 800.00 A**3 HIGHER BOUND = 1200.00 A**3 ITERATION NUMBER AT EACH DICHOTOMY LEVEL : 0 0 0 0 0 0 0 NO SOLUTION END OF SEARCH FOR CUBIC SOLUTION(S) ----------------------------------- SEARCH OF TETRAGONAL AND/OR HEXAGONAL SOLUTION(S) ************************************************* VOLUME DOMAIN BEING SCANNED : =========================== LOWER BOUND = 800.00 A**3 HIGHER BOUND = 1200.00 A**3 TETRAGONAL SYSTEM ----------------- ITERATION NUMBER AT EACH DICHOTOMY LEVEL : 36 1 0 0 0 0 0 NO SOLUTION HEXAGONAL SYSTEM ---------------- ITERATION NUMBER AT EACH DICHOTOMY LEVEL : 5 0 0 0 0 0 0 NO SOLUTION END OF SEARCH FOR TETRAGONAL AND/OR HEXAGONAL SOLUTION(S) --------------------------------------------------------- --- TIME FOR SEARCH DOWN TO TETRAGONAL AND/OR HEXAGONAL SYMMETRY: 0.010 SEC SEARCH OF ORTHORHOMBIC SOLUTION(S) ********************************** VOLUME DOMAIN BEING SCANNED : =========================== LOWER BOUND = 800.00 A**3 HIGHER BOUND = 1200.00 A**3 ITERATION NUMBER AT EACH DICHOTOMY LEVEL : 1955 1221 95 2 0 0 0 NO SOLUTION END OF SEARCH FOR ORTHORHOMBIC SOLUTION(S) ------------------------------------------ --- TIME FOR SEARCH DOWN TO ORTHORHOMBIC SYMMETRY: 0.040 SEC 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. M O N O C L I N I C S Y S T E M DIRECT PARAMETERS : A= 8.8372 B=16.3645 C= 7.1105 BETA= 93.823 VOLUME=1026.01 STANDARD DEVIATIONS : 0.0031 0.0070 0.0028 0.033 REDUCED CELL : A= 7.1105 B=16.3645 C= 8.8372 BETA= 93.823 VOLUME=1026.01 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. ( 0 1 0) 13.16883 **************** 6.712 -1.312 *( 0 1 1) 6.72185 **************** 13.171 0.432* 0 1 1 6.51839 6.50929 0.00911 13.584 13.603 -0.019 ( 1 2 0) 5.95266 **************** 14.882 -0.113 1 0 -1 5.71742 5.71687 0.00055 15.498 15.499 -0.001 0 2 1 5.36336 5.36028 0.00308 16.528 16.538 -0.010 1 0 1 5.35591 0.00745 16.551 -0.023 1 1 1 5.08779 5.09022 -0.00243 17.430 17.422 0.008 1 2 -1 4.68838 4.68632 0.00205 18.928 18.936 -0.008 1 2 1 4.48203 4.48124 0.00079 19.808 19.812 -0.004 2 0 0 4.40716 4.40877 -0.00161 20.148 20.141 0.007 2 1 0 4.25993 4.25698 0.00295 20.852 20.867 -0.015 1 3 -1 3.94475 3.94654 -0.00179 22.539 22.529 0.010 2 1 -1 3.75720 3.75861 -0.00141 23.680 23.671 0.009 1 4 0 3.71057 3.71113 -0.00057 23.982 23.978 0.004 0 0 2 3.54944 3.54735 0.00209 25.088 25.103 -0.015 0 4 1 3.54410 0.00533 25.126 -0.038 2 1 1 3.55084 -0.00140 25.078 0.010 ( 2 3 0) 3.44730 **************** 25.844 0.141 ( 1 0 -2) 3.35647 **************** 26.556 -0.106 0 2 2 3.25357 3.25464 -0.00108 27.412 27.403 0.009 1 4 1 3.25116 0.00241 27.433 -0.021 1 1 2 3.15652 3.15712 -0.00059 28.272 28.267 0.005 2 3 -1 3.15191 0.00461 28.314 -0.042 2 4 0 2.99944 2.99888 0.00056 29.786 29.792 -0.006 * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 15 .- LINES CALCULATED = 47 * MEAN ABSOLUTE DISCREPANCIES =0.4384E-04 =0.8395E-02 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.4502E-01 * FIGURES OF MERIT 1.- M( 15) = 27.0 2.- F( 15) = 38.0(0.0084, 47) --------- M O N O C L I N I C S Y S T E M DIRECT PARAMETERS : A=13.1761 B= 6.6780 C=11.4390 BETA= 94.218 VOLUME=1003.80 STANDARD DEVIATIONS : 0.0156 0.0100 0.0096 0.069 REDUCED CELL : A=11.4390 B= 6.6780 C=13.1761 BETA= 94.218 VOLUME=1003.80 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. 1 0 0 13.16883 13.14044 0.02839 6.712 6.727 -0.015 ( 0 1 0) 6.72185 **************** 13.171 0.087 ( 2 0 0) 6.51839 **************** 13.584 -0.108 1 1 0 5.95266 5.95334 -0.00068 14.882 14.880 0.002 0 0 2 5.71742 5.70401 0.01340 15.498 15.535 -0.037 1 1 -1 5.36336 5.35154 0.01182 16.528 16.565 -0.037 1 0 2 5.08779 5.09716 -0.00937 17.430 17.398 0.032 2 1 0 4.68838 4.68349 0.00488 18.928 18.948 -0.020 2 0 -2 4.48203 4.47324 0.00879 19.808 19.847 -0.039 2 1 -1 4.40716 4.41467 -0.00752 20.148 20.113 0.035 2 1 1 4.25993 4.25491 0.00502 20.852 20.877 -0.025 ( 3 0 1) 3.94475 **************** 22.539 -0.270 ( 1 0 -3) 3.75720 **************** 23.680 0.196 2 1 -2 3.71057 3.71650 -0.00593 23.982 23.943 0.039 3 1 -1 3.54944 3.55143 -0.00199 25.088 25.074 0.014 ( 3 1 1) 3.44730 **************** 25.844 0.160 3 0 2 3.35647 3.35680 -0.00033 26.556 26.553 0.003 1 1 -3 3.25357 3.25428 -0.00072 27.412 27.406 0.006 1 1 3 3.15652 3.15733 -0.00080 28.272 28.265 0.007 3 1 2 2.99944 2.99921 0.00023 29.786 29.788 -0.002 * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 15 .- LINES CALCULATED = 52 * MEAN ABSOLUTE DISCREPANCIES =0.1010E-03 =0.2082E-01 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.4502E-01 * FIGURES OF MERIT 1.- M( 15) = 10.6 2.- F( 15) = 13.9(0.0208, 52) --------- M O N O C L I N I C S Y S T E M DIRECT PARAMETERS : A=13.2254 B= 9.4689 C= 7.6508 BETA= 91.952 VOLUME= 957.55 STANDARD DEVIATIONS : 0.0094 0.0079 0.0047 0.065 REDUCED CELL : A= 7.6508 B= 9.4689 C=13.2254 BETA= 91.952 VOLUME= 957.55 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. 1 0 0 13.16883 13.21767 -0.04885 6.712 6.687 0.025 1 0 -1 6.72185 6.71860 0.00324 13.171 13.177 -0.006 1 0 1 6.51839 6.52307 -0.00467 13.584 13.574 0.010 0 1 1 5.95266 5.94891 0.00374 14.882 14.891 -0.009 *( 0 1 1) 5.71742 **************** 15.498 -0.607* 1 1 1 5.36336 5.37178 -0.00842 16.528 16.502 0.026 2 0 -1 5.08779 5.08650 0.00129 17.430 17.434 -0.004 ( 0 2 0) 4.68838 **************** 18.928 -0.186 2 1 -1 4.48203 4.48091 0.00112 19.808 19.813 -0.005 3 0 0 4.40716 4.40589 0.00127 20.148 20.154 -0.006 ( 2 1 1) 4.25993 **************** 20.852 -0.504 ( 3 1 0) 3.94475 **************** 22.539 -0.285 3 0 1 3.75720 3.76247 -0.00527 23.680 23.646 0.034 1 0 -2 3.71057 3.70649 0.00407 23.982 24.009 -0.027 0 1 2 3.54944 3.54512 0.00432 25.088 25.119 -0.031 1 1 -2 3.44730 3.45149 -0.00419 25.844 25.812 0.032 2 0 -2 3.35647 3.35930 -0.00284 26.556 26.533 0.023 ( 2 0 2) 3.25357 **************** 27.412 -0.068 0 3 0 3.15652 3.15629 0.00023 28.272 28.274 -0.002 3 2 -1 2.99944 2.99867 0.00077 29.786 29.794 -0.008 4 0 1 2.99635 0.00309 29.817 -0.031 * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 15 .- LINES CALCULATED = 46 * MEAN ABSOLUTE DISCREPANCIES =0.8619E-04 =0.1652E-01 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.4502E-01 * FIGURES OF MERIT 1.- M( 15) = 14.0 2.- F( 15) = 19.7(0.0165, 46) --------- M O N O C L I N I C S Y S T E M DIRECT PARAMETERS : A=13.0584 B= 9.3739 C= 7.5361 BETA= 93.800 VOLUME= 920.46 STANDARD DEVIATIONS : 0.0084 0.0078 0.0039 0.054 REDUCED CELL : A= 7.5361 B= 9.3739 C=13.0584 BETA= 93.800 VOLUME= 920.46 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. ( 1 0 0) 13.16883 **************** 6.712 0.072 1 0 -1 6.72185 6.70810 0.01374 13.171 13.198 -0.027 2 0 0 6.51839 6.51485 0.00354 13.584 13.591 -0.007 *( 0 1 1) 5.95266 **************** 14.882 0.222* *( 0 1 1) 5.71742 **************** 15.498 -0.394* 2 1 0 5.36336 5.34972 0.01364 16.528 16.570 -0.042 2 0 -1 5.08779 5.09377 -0.00598 17.430 17.409 0.021 0 2 0 4.68838 4.68697 0.00141 18.928 18.934 -0.006 2 1 -1 4.48203 4.47566 0.00637 19.808 19.836 -0.028 1 2 0 4.40716 4.41031 -0.00316 20.148 20.133 0.015 2 1 1 4.25993 4.25120 0.00872 20.852 20.895 -0.043 3 1 0 3.94475 3.94079 0.00396 22.539 22.562 -0.023 0 0 2 3.75720 3.75978 -0.00258 23.680 23.663 0.017 ( 1 0 -2) 3.71057 **************** 23.982 0.216 1 0 2 3.54944 3.55027 -0.00084 25.088 25.082 0.006 2 2 -1 3.44730 3.44905 -0.00175 25.844 25.831 0.013 2 0 -2 3.35647 3.35405 0.00242 26.556 26.575 -0.019 4 0 0 3.25357 3.25743 -0.00386 27.412 27.379 0.033 2 1 -2 3.15652 3.15799 -0.00146 28.272 28.259 0.013 2 1 2 2.99944 3.00024 -0.00080 29.786 29.778 0.008 * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 16 .- LINES CALCULATED = 45 * MEAN ABSOLUTE DISCREPANCIES =0.1067E-03 =0.2016E-01 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.4502E-01 * FIGURES OF MERIT 1.- M( 16) = 11.6 2.- F( 16) = 17.6(0.0202, 45) --------- M O N O C L I N I C S Y S T E M DIRECT PARAMETERS : A=15.2695 B= 4.6850 C=13.1841 BETA= 92.481 VOLUME= 942.27 STANDARD DEVIATIONS : 0.0075 0.0026 0.0128 0.063 REDUCED CELL : A=13.1841 B= 4.6850 C=15.2695 BETA= 92.481 VOLUME= 942.27 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. 0 0 1 13.16883 13.17173 -0.00291 6.712 6.711 0.001 2 0 -1 6.72185 6.72822 -0.00637 13.171 13.158 0.013 ( 2 0 1) 6.51839 **************** 13.584 0.080 1 0 2 5.95266 5.95343 -0.00077 14.882 14.880 0.002 *( 1 0 2) 5.71742 **************** 15.498 -0.618* ( 2 0 -2) 5.36336 **************** 16.528 0.877 2 0 -2 5.08779 5.09513 -0.00734 17.430 17.405 0.025 3 0 0 5.08507 0.00272 17.439 -0.009 0 1 0 4.68838 4.68495 0.00343 18.928 18.942 -0.014 1 1 0 4.48203 4.47852 0.00352 19.808 19.824 -0.016 0 1 1 4.40716 4.41405 -0.00689 20.148 20.116 0.032 1 0 -3 4.25993 4.26869 -0.00877 20.852 20.809 0.043 1 1 -1 4.25664 0.00329 20.868 -0.016 3 0 2 3.94475 3.94321 0.00154 22.539 22.548 -0.009 ( 2 0 3) 3.75720 **************** 23.680 0.137 4 0 -1 3.71057 3.70644 0.00413 23.982 24.009 -0.027 ( 4 0 1) 3.54944 **************** 25.088 -0.508 2 1 -2 3.44730 3.44867 -0.00137 25.844 25.834 0.010 3 1 0 3.44554 0.00176 25.857 -0.013 3 1 -1 3.35647 3.35758 -0.00111 26.556 26.547 0.009 3 0 3 3.25357 3.25430 -0.00073 27.412 27.406 0.006 1 1 -3 3.15652 3.15534 0.00118 28.272 28.283 -0.011 5 0 -1 2.99944 3.00104 -0.00160 29.786 29.770 0.016 * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 15 .- LINES CALCULATED = 56 * MEAN ABSOLUTE DISCREPANCIES =0.7046E-04 =0.1279E-01 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.4502E-01 * FIGURES OF MERIT 1.- M( 15) = 14.1 2.- F( 15) = 21.0(0.0128, 56) --------- M O N O C L I N I C S Y S T E M DIRECT PARAMETERS : A=15.2943 B= 4.6882 C=13.2197 BETA= 92.052 VOLUME= 947.27 STANDARD DEVIATIONS : 0.0088 0.0036 0.0097 0.084 REDUCED CELL : A=13.2197 B= 4.6882 C=15.2943 BETA= 92.052 VOLUME= 947.27 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. 0 0 1 13.16883 13.21120 -0.04237 6.712 6.690 0.022 2 0 -1 6.72185 6.72027 0.00157 13.171 13.174 -0.003 2 0 1 6.51839 6.51484 0.00356 13.584 13.591 -0.007 *( 1 0 2) 5.95266 **************** 14.882 -0.083* *( 1 0 2) 5.71742 **************** 15.498 -0.699* ( 3 0 0) 5.36336 **************** 16.528 0.878 2 0 -2 5.08779 5.08844 -0.00065 17.430 17.428 0.002 3 0 0 5.09482 -0.00703 17.406 0.024 0 1 0 4.68838 4.68815 0.00022 18.928 18.929 -0.001 3 0 1 4.69746 -0.00908 18.891 0.037 1 1 0 4.48203 4.48205 -0.00002 19.808 19.808 0.000 0 0 3 4.40716 4.40373 0.00342 20.148 20.164 -0.016 1 1 -1 4.25993 4.25806 0.00187 20.852 20.861 -0.009 ( 3 0 2) 3.94475 **************** 22.539 -0.123 2 0 3 3.75720 3.75782 -0.00062 23.680 23.676 0.004 4 0 -1 3.71057 3.70625 0.00432 23.982 24.010 -0.028 ( 4 0 1) 3.54944 **************** 25.088 -0.607 2 1 -2 3.44730 3.44786 -0.00057 25.844 25.840 0.004 3 1 0 3.44985 -0.00255 25.825 0.019 3 1 -1 3.35647 3.35788 -0.00141 26.556 26.545 0.011 4 0 -2 3.36014 -0.00367 26.526 0.030 1 0 -4 3.25357 3.25242 0.00115 27.412 27.422 -0.010 4 0 2 3.25742 -0.00385 27.379 0.033 1 1 -3 3.15652 3.15785 -0.00133 28.272 28.260 0.012 5 0 -1 2.99944 3.00190 -0.00246 29.786 29.761 0.025 * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 15 .- LINES CALCULATED = 56 * MEAN ABSOLUTE DISCREPANCIES =0.5631E-04 =0.1036E-01 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.4502E-01 * FIGURES OF MERIT 1.- M( 15) = 17.6 2.- F( 15) = 25.8(0.0104, 56) --------- M O N O C L I N I C S Y S T E M DIRECT PARAMETERS : A=17.1521 B= 4.8787 C=10.3451 BETA= 92.147 VOLUME= 865.07 STANDARD DEVIATIONS : 0.0164 0.0031 0.0059 0.059 REDUCED CELL : A=10.3451 B= 4.8787 C=17.1521 BETA= 92.147 VOLUME= 865.07 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. ( 1 0 0) 13.16883 **************** 6.712 -1.556 2 0 -1 6.72185 6.72263 -0.00078 13.171 13.169 0.002 ( 2 0 1) 6.51839 **************** 13.584 0.082 *( 3 0 0) 5.95266 **************** 14.882 0.627* 3 0 0 5.71742 5.71336 0.00406 15.498 15.509 -0.011 ( 0 0 2) 5.36336 **************** 16.528 0.626 3 0 -1 5.08779 5.08174 0.00605 17.430 17.451 -0.021 1 1 0 4.68838 4.69234 -0.00397 18.928 18.912 0.016 ( 2 0 -2) 4.48203 **************** 19.808 -0.086 0 1 1 4.40716 4.41208 -0.00492 20.148 20.125 0.023 1 1 1 4.25993 4.25639 0.00354 20.852 20.870 -0.018 2 1 -1 3.94475 3.94852 -0.00377 22.539 22.517 0.022 3 0 2 3.75720 3.76353 -0.00633 23.680 23.640 0.040 3 1 0 3.71057 3.71012 0.00045 23.982 23.985 -0.003 0 1 2 3.54944 3.54793 0.00151 25.088 25.099 -0.011 0 0 3 3.44730 3.44594 0.00136 25.844 25.854 -0.010 1 0 3 3.35647 3.35414 0.00232 26.556 26.575 -0.019 4 0 -2 3.36131 -0.00485 26.517 0.039 2 1 2 3.25357 3.24873 0.00484 27.412 27.454 -0.042 2 0 3 3.15652 3.15649 0.00003 28.272 28.272 0.000 3 0 -3 2.99944 3.00091 -0.00147 29.786 29.771 0.015 * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 15 .- LINES CALCULATED = 51 * MEAN ABSOLUTE DISCREPANCIES =0.9681E-04 =0.1679E-01 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.4502E-01 * FIGURES OF MERIT 1.- M( 15) = 11.3 2.- F( 15) = 17.5(0.0168, 51) --------- 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=14.6206 B= 4.4098 C=13.6090 BETA= 99.495 VOLUME= 865.41 STANDARD DEVIATIONS : 0.0191 0.0036 0.0073 0.062 REDUCED CELL : A=13.6090 B= 4.4098 C=14.6206 BETA= 99.495 VOLUME= 865.41 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. ( 0 0 1) 13.16883 **************** 6.712 -0.127 0 0 2 6.72185 6.71129 0.01056 13.171 13.192 -0.021 1 0 -2 6.51839 6.50919 0.00920 13.584 13.603 -0.019 2 0 1 5.95266 5.95543 -0.00278 14.882 14.875 0.007 1 0 2 5.71742 5.73354 -0.01613 15.498 15.454 0.044 2 0 -2 5.36336 5.37450 -0.01114 16.528 16.494 0.034 *( 2 0 -2) 5.08779 **************** 17.430 -0.936* ( 3 0 -1) 4.68838 **************** 18.928 -0.377 0 0 3 4.48203 4.47419 0.00784 19.808 19.843 -0.035 1 0 -3 4.48789 -0.00586 19.782 0.026 0 1 0 4.40716 4.40979 -0.00263 20.148 20.136 0.012 3 0 -2 4.25993 4.25414 0.00578 20.852 20.881 -0.029 ( 1 1 1) 3.94475 **************** 22.539 -0.138 2 1 0 3.75720 3.76196 -0.00476 23.680 23.650 0.030 2 1 -1 3.71057 3.70622 0.00435 23.982 24.011 -0.029 2 0 3 3.54944 3.54850 0.00094 25.088 25.095 -0.007 2 1 1 3.54399 0.00545 25.127 -0.039 ( 4 0 -2) 3.44730 **************** 25.844 0.212 0 0 4 3.35647 3.35564 0.00082 26.556 26.563 -0.007 2 0 -4 3.25357 3.25460 -0.00103 27.412 27.403 0.009 3 1 0 3.24949 0.00408 27.447 -0.035 1 0 4 3.15652 3.15544 0.00108 28.272 28.282 -0.010 1 1 3 2.99944 2.99745 0.00199 29.786 29.806 -0.020 * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 15 .- LINES CALCULATED = 54 * MEAN ABSOLUTE DISCREPANCIES =0.1021E-03 =0.2024E-01 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.4502E-01 * FIGURES OF MERIT 1.- M( 15) = 10.1 2.- F( 15) = 13.7(0.0202, 54) --------- 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=13.3141 B= 9.3659 C= 6.6157 BETA=100.295 VOLUME= 811.69 STANDARD DEVIATIONS : 0.0102 0.0079 0.0061 0.068 REDUCED CELL : A= 6.6157 B= 9.3659 C=13.3141 BETA=100.295 VOLUME= 811.69 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. 1 0 0 13.16883 13.09980 0.06903 6.712 6.747 -0.035 ( 2 0 0) 6.72185 **************** 13.171 0.347 0 0 1 6.51839 6.50921 0.00919 13.584 13.603 -0.019 ( 1 0 -1) 5.95266 **************** 14.882 -0.813 ( 1 0 1) 5.71742 **************** 15.498 0.754 2 1 0 5.36336 5.36757 -0.00421 16.528 16.515 0.013 2 0 -1 5.08779 5.09463 -0.00684 17.430 17.406 0.024 0 2 0 4.68838 4.68297 0.00541 18.928 18.950 -0.022 2 1 -1 4.48203 4.47538 0.00665 19.808 19.838 -0.030 1 2 0 4.40716 4.40967 -0.00251 20.148 20.136 0.012 2 0 1 4.25993 4.25265 0.00728 20.852 20.888 -0.036 ( 3 1 0) 3.94475 **************** 22.539 -0.074 1 2 -1 3.75720 3.75726 -0.00006 23.680 23.680 0.000 *( 1 2 -1) 3.71057 **************** 23.982 -0.302* 1 2 1 3.54944 3.55290 -0.00346 25.088 25.063 0.025 2 2 -1 3.44730 3.44772 -0.00042 25.844 25.841 0.003 3 0 1 3.35647 3.35913 -0.00267 26.556 26.535 0.021 0 0 2 3.25357 3.25460 -0.00104 27.412 27.403 0.009 4 0 -1 3.15652 3.16113 -0.00461 28.272 28.230 0.042 4 1 -1 2.99944 2.99513 0.00430 29.786 29.830 -0.044 * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 15 .- LINES CALCULATED = 42 * MEAN ABSOLUTE DISCREPANCIES =0.1185E-03 =0.2237E-01 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.4502E-01 * FIGURES OF MERIT 1.- M( 15) = 11.2 2.- F( 15) = 16.0(0.0224, 42) --------- 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=14.0966 B= 4.4905 C=13.8664 BETA=107.757 VOLUME= 835.94 STANDARD DEVIATIONS : 0.0059 0.0027 0.0068 0.041 REDUCED CELL : A=13.8664 B= 4.4905 C=14.0966 BETA=107.757 VOLUME= 835.94 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. 0 0 1 13.16883 13.20578 -0.03695 6.712 6.693 0.019 2 0 0 6.72185 6.71249 0.00935 13.171 13.189 -0.018 ( 0 0 2) 6.51839 **************** 13.584 -0.175 *( 2 0 -2) 5.95266 **************** 14.882 0.813* *( 2 0 -2) 5.71742 **************** 15.498 0.197* 2 0 1 5.36336 5.35987 0.00349 16.528 16.539 -0.011 ( 1 0 2) 5.08779 **************** 17.430 -0.758 3 0 -1 4.68838 4.69588 -0.00750 18.928 18.897 0.031 0 1 0 4.48203 4.49053 -0.00849 19.808 19.770 0.038 3 0 0 4.47500 0.00704 19.839 -0.031 0 0 3 4.40716 4.40193 0.00523 20.148 20.172 -0.024 0 1 1 4.25993 4.25145 0.00848 20.852 20.894 -0.042 1 1 0 4.25861 0.00132 20.859 -0.007 1 1 1 3.94475 3.94317 0.00158 22.539 22.548 -0.009 2 1 -1 3.75720 3.76253 -0.00533 23.680 23.646 0.034 3 0 -3 3.76410 -0.00690 23.636 0.044 0 1 2 3.71057 3.71319 -0.00262 23.982 23.965 0.017 ( 4 0 -1) 3.54944 **************** 25.088 0.220 2 1 1 3.44730 3.44214 0.00516 25.844 25.883 -0.039 4 0 -2 3.44647 0.00083 25.850 -0.006 4 0 0 3.35647 3.35625 0.00022 26.556 26.558 -0.002 2 0 3 3.25357 3.25396 -0.00039 27.412 27.409 0.003 3 0 -4 3.15652 3.15601 0.00051 28.272 28.277 -0.005 1 0 4 2.99944 3.00072 -0.00129 29.786 29.773 0.013 * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 15 .- LINES CALCULATED = 52 * MEAN ABSOLUTE DISCREPANCIES =0.7697E-04 =0.1535E-01 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.4502E-01 * FIGURES OF MERIT 1.- M( 15) = 13.9 2.- F( 15) = 18.8(0.0154, 52) --------- 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. ANGLE RANGE SCANNED : BETA MIN=120.000 Deg. BETA MAX=125.000 Deg. ITERATION NUMBER AT EACH DICHOTOMY LEVEL : 19468 127197 130940 27671 3094 518 232 END OF SEARCH FOR MONOCLINIC SOLUTIONS -------------------------------------- --- T O T A L CALCULATION TIME : 15.880 SEC DICVOL04 : USEFUL REFERENCES -------- * BOULTIF, A. & LOUER, D. (2004). J. APPL. CRYST. 37, 724-731. * LOUER, D. & LOUER, M. (1972). J. APPL. CRYST. 5, 271-275. * BOULTIF, A. & LOUER, D. (1991). J. APPL. CRYST. 24, 987-993.