Bethanechol - synchrotron - Indexing benchmark F 20 2 0 0 0 0 1 0 20. 20. 20. 800. 1200. 90. 120. 0.6995 0. 0. 0. 0.05 0. -6 1 1 4.887 6.139 6.664 6.989 7.403 7.460 7.850 8.531 8.921 9.062 9.251 9.386 9.781 10.136 10.300 10.468 10.634 10.783 11.280 11.450 1 -------------------------------------------------------------------- | Bethanechol - synchrotron - Indexing benchmark F | -------------------------------------------------------------------- INPUT DATA ********** EXPERIMENTAL EXPERIMENTAL 2-THETA ERROR 4.887 0.050 6.139 0.050 6.664 0.050 6.989 0.050 7.403 0.050 7.460 0.050 7.850 0.050 8.531 0.050 8.921 0.050 9.062 0.050 9.251 0.050 9.386 0.050 9.781 0.050 10.136 0.050 10.300 0.050 10.468 0.050 10.634 0.050 10.783 0.050 11.280 0.050 11.450 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 = 0.699500 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: (-) 6 ************************************************************ ** ** ** ATTENTION : VOS DONNEES SONT-ELLES IRREPROCHABLES ? ** ** WARNING : ARE YOUR DATA IRREPROACHABLE ? ** ** ** ************************************************************ THE SEARCH OF A ZERO-POINT SHIFT IS UNSUCCESSFUL. SEARCH OF MONOCLINIC SOLUTION(S) ******************************** SEARCH OF MONOCLINIC SOLUTION(S) WITHIN THE LIMITS ON LINEAR PARAMETERS *********************************************************************** (SLIGHT TOLERANCE ACCEPTED): AMAX= 17.077 BMAX= 17.077 CMAX= 17.077 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= 8.8768 B=16.4116 C= 7.1372 BETA= 93.825 VOLUME=1037.46 STANDARD DEVIATIONS : 0.0004 0.0008 0.0006 0.005 REFINED ZERO-POINT SHIFT :-0.0017 deg. 2-theta REDUCED CELL : A= 7.1372 B=16.4116 C= 8.8768 BETA= 93.825 VOLUME=1037.46 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. 0 2 0 8.20351 8.20291 0.00059 4.887 4.887 0.000 0 1 1 6.53161 6.53099 0.00062 6.139 6.140 -0.001 1 2 0 6.01756 6.01791 -0.00035 6.664 6.664 0.000 1 0 -1 5.73805 5.73863 -0.00058 6.989 6.988 0.001 0 2 1 5.41757 5.37715 0.04042 7.403 7.459 -0.056 1 0 1 5.37624 0.04133 7.460 -0.057 1 1 -1 5.41695 0.00063 7.404 -0.001 0 2 1 5.37624 5.37715 -0.00091 7.460 7.459 0.001 1 0 1 5.37624 -0.00001 7.460 0.000 1 1 -1 5.41695 -0.04071 7.404 0.056 1 1 1 5.10952 5.10904 0.00049 7.850 7.851 -0.001 1 2 -1 4.70231 4.70256 -0.00025 8.531 8.531 0.000 1 2 1 4.49713 4.49687 0.00026 8.921 8.922 -0.001 2 0 0 4.42730 4.42769 -0.00039 9.062 9.061 0.001 0 3 1 4.33704 4.33746 -0.00042 9.251 9.250 0.001 2 1 0 4.27480 4.27482 -0.00002 9.386 9.386 0.000 0 4 0 4.10256 4.10218 0.00037 9.781 9.782 -0.001 1 3 -1 3.95923 3.95944 -0.00021 10.136 10.135 0.001 2 0 -1 3.89635 3.87784 0.01851 10.300 10.349 -0.049 2 2 0 3.89655 -0.00020 10.299 0.001 1 3 1 3.83399 3.83430 -0.00032 10.468 10.467 0.001 2 1 -1 3.77431 3.77391 0.00040 10.634 10.635 -0.001 1 4 0 3.72230 3.72227 0.00003 10.783 10.783 0.000 0 0 2 3.55879 3.56013 -0.00133 11.280 11.276 0.004 0 4 1 3.55454 0.00426 11.294 -0.014 2 1 1 3.56517 -0.00638 11.260 0.020 2 2 -1 3.50613 3.50601 0.00012 11.450 11.450 0.000 * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 20 .- LINES CALCULATED = 31 * MEAN ABSOLUTE DISCREPANCIES =0.8889E-05 =0.7517E-03 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.6500E-01 * FIGURES OF MERIT 1.- M( 20) = 147.6 2.- F( 20) = 858.2(0.0008, 31) --------- M O N O C L I N I C S Y S T E M DIRECT PARAMETERS : A= 8.9021 B=16.4586 C= 7.1957 BETA= 93.795 VOLUME=1051.96 STANDARD DEVIATIONS : 0.0077 0.0146 0.0072 0.100 REFINED ZERO-POINT SHIFT :-0.0357 deg. 2-theta REDUCED CELL : A= 7.1957 B=16.4586 C= 8.9021 BETA= 93.795 VOLUME=1051.96 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. 0 2 0 8.20351 8.16946 0.03405 4.887 4.907 -0.020 0 1 1 6.53161 6.54265 -0.01104 6.139 6.129 0.010 1 2 0 6.01756 6.00450 0.01305 6.664 6.679 -0.015 1 0 -1 5.73805 5.74432 -0.00627 6.989 6.981 0.008 0 2 1 5.41757 5.38427 0.03330 7.403 7.449 -0.046 0 3 0 5.45956 -0.04199 7.346 0.057 1 0 1 5.38556 0.03202 7.447 -0.044 1 1 -1 5.42203 -0.00445 7.397 0.006 0 2 1 5.37624 5.38427 -0.00804 7.460 7.449 0.011 1 0 1 5.38556 -0.00932 7.447 0.013 1 1 -1 5.42203 -0.04579 7.397 0.063 1 1 1 5.10952 5.11734 -0.00782 7.850 7.838 0.012 1 2 -1 4.70231 4.70673 -0.00442 8.531 8.523 0.008 1 2 1 4.49713 4.50338 -0.00625 8.921 8.909 0.012 2 0 0 4.42730 4.42383 0.00347 9.062 9.069 -0.007 0 3 1 4.33704 4.34245 -0.00541 9.251 9.239 0.012 2 1 0 4.27480 4.27165 0.00315 9.386 9.393 -0.007 0 4 0 4.10256 4.09967 0.00289 9.781 9.788 -0.007 1 3 -1 3.95923 3.96313 -0.00390 10.136 10.126 0.010 2 0 -1 3.89635 3.88074 0.01561 10.300 10.342 -0.042 2 2 0 3.89490 0.00145 10.304 -0.004 1 3 1 3.83399 3.83951 -0.00552 10.468 10.453 0.015 2 1 -1 3.77431 3.77683 -0.00252 10.634 10.627 0.007 1 4 0 3.72230 3.72120 0.00110 10.783 10.786 -0.003 0 0 2 3.55879 3.57856 -0.01976 11.280 11.218 0.062 0 4 1 3.55871 0.00009 11.280 0.000 2 1 1 3.57064 -0.01185 11.242 0.038 0 1 2 3.50613 3.49661 0.00952 11.450 11.481 -0.031 2 2 -1 3.50899 -0.00287 11.441 0.009 * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 20 .- LINES CALCULATED = 32 * MEAN ABSOLUTE DISCREPANCIES =0.9540E-04 =0.9201E-02 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.6500E-01 * FIGURES OF MERIT 1.- M( 20) = 13.3 2.- F( 20) = 67.9(0.0092, 32) --------- 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 : 2669 1433 435 199 203 1209 11962 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= 8.8583 B=16.3726 C= 7.1332 BETA= 93.807 VOLUME=1032.27 STANDARD DEVIATIONS : 0.0071 0.0148 0.0108 0.081 REFINED ZERO-POINT SHIFT : 0.0168 deg. 2-theta REDUCED CELL : A= 7.1332 B=16.3726 C= 8.8583 BETA= 93.807 VOLUME=1032.27 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. 0 2 0 8.20351 8.21443 -0.01092 4.887 4.880 0.007 0 1 1 6.53161 6.54522 -0.01361 6.139 6.126 0.013 1 2 0 6.01756 6.02113 -0.00357 6.664 6.660 0.004 1 0 -1 5.73805 5.74636 -0.00831 6.989 6.979 0.010 0 2 1 5.41757 5.38330 0.03428 7.403 7.450 -0.047 1 0 1 5.38414 0.03343 7.449 -0.046 1 1 -1 5.42279 -0.00522 7.396 0.007 0 2 1 5.37624 5.38330 -0.00706 7.460 7.450 0.010 1 0 1 5.38414 -0.00790 7.449 0.011 1 1 -1 5.42279 -0.04656 7.396 0.064 1 1 1 5.10952 5.11522 -0.00570 7.850 7.841 0.009 1 2 -1 4.70231 4.70496 -0.00265 8.531 8.526 0.005 1 2 1 4.49713 4.49978 -0.00265 8.921 8.916 0.005 2 0 0 4.42730 4.42753 -0.00023 9.062 9.062 0.000 0 3 1 4.33704 4.33873 -0.00169 9.251 9.247 0.004 2 1 0 4.27480 4.27427 0.00052 9.386 9.387 -0.001 0 4 0 4.10256 4.10015 0.00240 9.781 9.787 -0.006 1 3 -1 3.95923 3.95925 -0.00003 10.136 10.136 0.000 2 0 -1 3.89635 3.87770 0.01865 10.300 10.350 -0.050 2 2 0 3.89519 0.00116 10.303 -0.003 1 3 1 3.83399 3.83460 -0.00061 10.468 10.466 0.002 2 1 -1 3.77431 3.77347 0.00083 10.634 10.636 -0.002 1 4 0 3.72230 3.71997 0.00233 10.783 10.790 -0.007 0 0 2 3.55879 3.56401 -0.00522 11.280 11.263 0.017 0 4 1 3.55350 0.00529 11.297 -0.017 2 1 1 3.56553 -0.00674 11.259 0.021 2 2 -1 3.50613 3.50492 0.00121 11.450 11.454 -0.004 * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 20 .- LINES CALCULATED = 31 * MEAN ABSOLUTE DISCREPANCIES =0.6043E-04 =0.5731E-02 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.6500E-01 * FIGURES OF MERIT 1.- M( 20) = 21.7 2.- F( 20) = 112.6(0.0057, 31) --------- 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 : 9490 11149 3830 1529 1672 8245 71267 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= 8.8865 B=16.4266 C= 7.1874 BETA= 93.890 VOLUME=1046.76 STANDARD DEVIATIONS : 0.0085 0.0266 0.0088 0.100 REFINED ZERO-POINT SHIFT :-0.0238 deg. 2-theta REDUCED CELL : A= 7.1874 B=16.4266 C= 8.8865 BETA= 93.890 VOLUME=1046.76 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. 0 2 0 8.20351 8.17344 0.03006 4.887 4.905 -0.018 0 1 1 6.53161 6.54637 -0.01476 6.139 6.125 0.014 1 2 0 6.01756 6.00377 0.01379 6.664 6.679 -0.015 1 0 -1 5.73805 5.75047 -0.01242 6.989 6.974 0.015 0 2 1 5.41757 5.38449 0.03308 7.403 7.449 -0.046 0 3 0 5.45782 -0.04024 7.348 0.055 1 0 1 5.38198 0.03559 7.452 -0.049 1 1 -1 5.42653 -0.00896 7.391 0.012 0 2 1 5.37624 5.38449 -0.00825 7.460 7.449 0.011 1 0 1 5.38198 -0.00574 7.452 0.008 1 1 1 5.10952 5.11369 -0.00417 7.850 7.844 0.006 1 2 -1 4.70231 4.70828 -0.00597 8.531 8.520 0.011 1 2 1 4.49713 4.49964 -0.00251 8.921 8.916 0.005 2 0 0 4.42730 4.42139 0.00591 9.062 9.074 -0.012 0 3 1 4.33704 4.34069 -0.00365 9.251 9.243 0.008 2 1 0 4.27480 4.26907 0.00573 9.386 9.399 -0.013 0 4 0 4.10256 4.09669 0.00586 9.781 9.795 -0.014 1 3 -1 3.95923 3.96254 -0.00332 10.136 10.127 0.009 2 0 -1 3.89635 3.88163 0.01472 10.300 10.339 -0.039 2 2 0 3.89207 0.00428 10.311 -0.011 1 3 1 3.83399 3.83579 -0.00181 10.468 10.463 0.005 2 1 -1 3.77431 3.77737 -0.00306 10.634 10.625 0.009 1 4 0 3.72230 3.71813 0.00417 10.783 10.795 -0.012 0 0 2 3.55879 3.57781 -0.01902 11.280 11.220 0.060 0 4 1 3.55614 0.00265 11.288 -0.008 2 1 1 3.56597 -0.00718 11.257 0.023 0 1 2 3.50613 3.49569 0.01044 11.450 11.484 -0.034 2 2 -1 3.50875 -0.00262 11.441 0.009 * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 20 .- LINES CALCULATED = 32 * MEAN ABSOLUTE DISCREPANCIES =0.1133E-03 =0.1070E-01 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.6500E-01 * FIGURES OF MERIT 1.- M( 20) = 11.2 2.- F( 20) = 58.4(0.0107, 32) --------- M O N O C L I N I C S Y S T E M DIRECT PARAMETERS : A=10.7251 B=16.3525 C= 5.7177 BETA= 91.009 VOLUME=1002.63 STANDARD DEVIATIONS : 0.0191 0.0215 0.0077 0.103 REFINED ZERO-POINT SHIFT : 0.0255 deg. 2-theta REDUCED CELL : A= 5.7177 B=16.3525 C=10.7251 BETA= 91.009 VOLUME=1002.63 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. 0 2 0 8.20351 8.21901 -0.01550 4.887 4.878 0.009 1 2 0 6.53161 6.52888 0.00273 6.139 6.142 -0.003 *( 0 0 1) 6.01756 **************** 6.664 0.325* 0 0 1 5.73805 5.73768 0.00037 6.989 6.989 0.000 0 1 1 5.41757 5.41513 0.00245 7.403 7.406 -0.003 2 0 0 5.38004 0.03753 7.455 -0.052 0 1 1 5.37624 5.41513 -0.03889 7.460 7.406 0.054 2 0 0 5.38004 -0.00381 7.455 0.005 1 0 -1 5.10952 5.09846 0.01106 7.850 7.867 -0.017 2 1 0 5.11138 -0.00186 7.847 0.003 0 2 1 4.70231 4.69916 0.00316 8.531 8.537 -0.006 2 2 0 4.49713 4.49644 0.00069 8.921 8.922 -0.001 *( 2 2 0) 4.42730 **************** 9.062 -0.140* 1 2 -1 4.33704 4.32805 0.00899 9.251 9.270 -0.019 1 2 1 4.27480 4.28235 -0.00755 9.386 9.369 0.017 0 4 0 4.10256 4.09876 0.00380 9.781 9.790 -0.009 0 3 1 3.95923 3.95491 0.00432 10.136 10.147 -0.011 2 0 -1 3.95554 0.00369 10.145 -0.009 2 0 1 3.89635 3.88647 0.00988 10.300 10.326 -0.026 1 4 0 3.83399 3.82922 0.00476 10.468 10.481 -0.013 2 1 -1 3.84492 -0.01093 10.438 0.030 2 3 0 3.83171 0.00228 10.474 -0.006 2 1 1 3.77431 3.78139 -0.00708 10.634 10.614 0.020 1 3 -1 3.72230 3.72586 -0.00355 10.783 10.773 0.010 2 2 -1 3.55879 3.56153 -0.00274 11.280 11.271 0.009 2 2 1 3.50613 3.51085 -0.00473 11.450 11.435 0.015 3 1 0 3.49977 0.00636 11.471 -0.021 * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 18 .- LINES CALCULATED = 33 * MEAN ABSOLUTE DISCREPANCIES =0.1146E-03 =0.9565E-02 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.6500E-01 * FIGURES OF MERIT 1.- M( 18) = 10.8 2.- F( 18) = 57.0(0.0096, 33) --------- 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 : 15026 42133 27212 17171 20366 68345 479360 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=10.7095 B=16.3056 C= 5.7115 BETA= 90.986 VOLUME= 997.22 STANDARD DEVIATIONS : 0.0179 0.0337 0.0085 0.085 REFINED ZERO-POINT SHIFT : 0.0383 deg. 2-theta REDUCED CELL : A= 5.7115 B=16.3056 C=10.7095 BETA= 90.986 VOLUME= 997.22 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. 0 2 0 8.20351 8.21675 -0.01325 4.887 4.879 0.008 1 2 0 6.53161 6.52703 0.00458 6.139 6.143 -0.004 *( 0 0 1) 6.01756 **************** 6.664 0.320* 0 0 1 5.73805 5.74190 -0.00385 6.989 6.984 0.005 0 1 1 5.41757 5.41749 0.00009 7.403 7.403 0.000 0 3 0 5.46352 -0.04595 7.341 0.062 2 0 0 5.38143 0.03614 7.453 -0.050 0 1 1 5.37624 5.41749 -0.04125 7.460 7.403 0.057 2 0 0 5.38143 -0.00519 7.453 0.007 1 0 -1 5.10952 5.09991 0.00962 7.850 7.865 -0.015 2 1 0 5.11155 -0.00203 7.847 0.003 0 2 1 4.70231 4.69828 0.00403 8.531 8.538 -0.007 2 2 0 4.49713 4.49440 0.00273 8.921 8.926 -0.005 *( 2 2 0) 4.42730 **************** 9.062 -0.136* 1 2 -1 4.33704 4.32635 0.01069 9.251 9.274 -0.023 1 2 1 4.27480 4.28166 -0.00686 9.386 9.371 0.015 0 4 0 4.10256 4.09228 0.01027 9.781 9.806 -0.025 0 3 1 3.95923 3.95185 0.00738 10.136 10.155 -0.019 2 0 -1 3.95463 0.00459 10.148 -0.012 2 0 1 3.89635 3.88704 0.00931 10.300 10.325 -0.025 1 4 0 3.83399 3.82354 0.01045 10.468 10.497 -0.029 2 1 -1 3.84361 -0.00962 10.442 0.026 2 3 0 3.82811 0.00588 10.484 -0.016 2 1 1 3.77431 3.78146 -0.00715 10.634 10.614 0.020 1 3 -1 3.72230 3.72260 -0.00030 10.783 10.782 0.001 2 2 -1 3.55879 3.55933 -0.00053 11.280 11.278 0.002 2 2 1 3.50613 3.50979 -0.00366 11.450 11.438 0.012 3 1 0 3.49834 0.00779 11.476 -0.026 * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 18 .- LINES CALCULATED = 32 * MEAN ABSOLUTE DISCREPANCIES =0.1243E-03 =0.1056E-01 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.6500E-01 * FIGURES OF MERIT 1.- M( 18) = 10.2 2.- F( 18) = 53.3(0.0106, 32) --------- 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= 8.9567 B=16.4474 C= 6.8632 BETA= 96.933 VOLUME=1003.65 STANDARD DEVIATIONS : 0.0108 0.0231 0.0152 0.127 REFINED ZERO-POINT SHIFT :-0.0265 deg. 2-theta REDUCED CELL : A= 6.8632 B=16.4474 C= 8.9567 BETA= 96.933 VOLUME=1003.65 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. 0 2 0 8.20351 8.17921 0.02429 4.887 4.902 -0.015 ( 0 0 1) 6.53161 **************** 6.139 -0.227 1 2 0 6.01756 6.01324 0.00431 6.664 6.669 -0.005 1 0 -1 5.73805 5.73179 0.00627 6.989 6.997 -0.008 0 3 0 5.41757 5.46268 -0.04511 7.403 7.342 0.061 1 1 -1 5.41146 0.00612 7.411 -0.008 1 1 -1 5.37624 5.41146 -0.03522 7.460 7.411 0.049 1 0 1 5.10952 5.10065 0.00887 7.850 7.864 -0.014 1 2 -1 4.70231 4.69970 0.00262 8.531 8.536 -0.005 *( 2 0 0) 4.49713 **************** 8.921 0.130* 2 0 0 4.42730 4.43259 -0.00529 9.062 9.051 0.011 1 2 1 4.33704 4.33274 0.00430 9.251 9.260 -0.009 0 3 1 4.27480 4.25927 0.01553 9.386 9.420 -0.034 2 1 0 4.27947 -0.00468 9.376 0.010 0 4 0 4.10256 4.10073 0.00183 9.781 9.785 -0.004 1 3 -1 3.95923 3.95871 0.00051 10.136 10.137 -0.001 2 0 -1 3.93729 0.02193 10.193 -0.057 2 2 0 3.89635 3.90069 -0.00434 10.300 10.289 0.011 2 1 -1 3.83399 3.82884 0.00515 10.468 10.482 -0.014 ( 1 3 1) 3.77431 **************** 10.634 0.121 1 3 1 3.72230 3.73194 -0.00964 10.783 10.755 0.028 1 4 0 3.72292 -0.00062 10.781 0.002 2 2 -1 3.55879 3.55045 0.00835 11.280 11.307 -0.027 0 4 1 3.50613 3.51225 -0.00612 11.450 11.430 0.020 2 0 1 3.52484 -0.01872 11.389 0.061 * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 17 .- LINES CALCULATED = 29 * MEAN ABSOLUTE DISCREPANCIES =0.1370E-03 =0.1250E-01 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.6500E-01 * FIGURES OF MERIT 1.- M( 17) = 10.2 2.- F( 17) = 46.9(0.0125, 29) --------- M O N O C L I N I C S Y S T E M DIRECT PARAMETERS : A=15.4559 B= 9.6892 C= 6.6018 BETA= 98.289 VOLUME= 978.33 STANDARD DEVIATIONS : 0.0126 0.0149 0.0085 0.084 REFINED ZERO-POINT SHIFT : 0.0108 deg. 2-theta REDUCED CELL : A= 6.6018 B= 9.6892 C=15.4559 BETA= 98.289 VOLUME= 978.33 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. 1 1 0 8.20351 8.20306 0.00045 4.887 4.887 0.000 0 0 1 6.53161 6.54437 -0.01276 6.139 6.127 0.012 2 1 0 6.01756 6.01253 0.00503 6.664 6.670 -0.006 1 0 1 5.73805 5.72618 0.01188 6.989 7.004 -0.015 0 1 1 5.41757 5.42457 -0.00699 7.403 7.393 0.010 2 0 -1 5.37145 0.04613 7.467 -0.064 2 0 -1 5.37624 5.37145 0.00479 7.460 7.467 -0.007 3 0 0 5.10952 5.10513 0.00440 7.850 7.857 -0.007 2 1 -1 4.70231 4.69858 0.00373 8.531 8.538 -0.007 3 1 0 4.49713 4.51719 -0.02005 8.921 8.881 0.040 *( 3 1 0) 4.42730 **************** 9.062 -0.181* 3 0 -1 4.33704 4.33863 -0.00159 9.251 9.248 0.003 *( 3 0 -1) 4.27480 **************** 9.386 -0.138* 2 2 0 4.10256 4.09699 0.00557 9.781 9.794 -0.013 3 1 -1 3.95923 3.96014 -0.00091 10.136 10.134 0.002 0 2 1 3.89635 3.89544 0.00091 10.300 10.302 -0.002 1 2 -1 3.83399 3.85506 -0.02107 10.468 10.411 0.057 4 0 0 3.82752 0.00646 10.486 -0.018 3 0 1 3.77431 3.76832 0.00598 10.634 10.651 -0.017 ( 1 2 1) 3.72230 **************** 10.783 0.066 4 1 0 3.55879 3.56007 -0.00128 11.280 11.276 0.004 3 1 1 3.50613 3.51228 -0.00615 11.450 11.430 0.020 3 2 0 3.51517 -0.00905 11.420 0.030 * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 17 .- LINES CALCULATED = 32 * MEAN ABSOLUTE DISCREPANCIES =0.1204E-03 =0.1071E-01 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.6500E-01 * FIGURES OF MERIT 1.- M( 17) = 10.6 2.- F( 17) = 49.6(0.0107, 32) --------- 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= 9.1552 B=16.3776 C= 5.8634 BETA=102.023 VOLUME= 859.87 STANDARD DEVIATIONS : 0.0137 0.0194 0.0076 0.100 REFINED ZERO-POINT SHIFT : 0.0056 deg. 2-theta REDUCED CELL : A= 5.8634 B=16.3776 C= 9.1552 BETA=102.023 VOLUME= 859.87 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. 0 2 0 8.20351 8.19814 0.00536 4.887 4.890 -0.003 *( 1 2 0) 6.53161 **************** 6.139 0.491* 1 2 0 6.01756 6.04799 -0.03043 6.664 6.630 0.034 0 0 1 5.73805 5.73934 -0.00129 6.989 6.987 0.002 0 1 1 5.41757 5.41661 0.00096 7.403 7.404 -0.001 0 3 0 5.46334 -0.04577 7.341 0.062 0 1 1 5.37624 5.41661 -0.04038 7.460 7.404 0.056 1 0 -1 5.36724 0.00900 7.473 -0.013 1 1 -1 5.10952 5.10051 0.00901 7.850 7.864 -0.014 0 2 1 4.70231 4.70047 0.00185 8.531 8.534 -0.003 1 2 -1 4.49713 4.48940 0.00774 8.921 8.936 -0.015 2 0 0 4.47996 0.01717 8.955 -0.034 1 0 1 4.42730 4.43116 -0.00386 9.062 9.054 0.008 2 1 0 4.33704 4.32130 0.01574 9.251 9.285 -0.034 1 1 1 4.27480 4.27745 -0.00265 9.386 9.380 0.006 0 4 0 4.10256 4.09672 0.00583 9.781 9.795 -0.014 0 3 1 3.95923 3.95624 0.00299 10.136 10.144 -0.008 2 0 -1 3.95292 0.00630 10.152 -0.016 1 2 1 3.89635 3.89742 -0.00107 10.300 10.297 0.003 1 3 -1 3.83399 3.82789 0.00610 10.468 10.485 -0.017 2 1 -1 3.84264 -0.00865 10.444 0.024 *( 1 4 0) 3.77431 **************** 10.634 0.140* 1 4 0 3.72230 3.72552 -0.00321 10.783 10.774 0.009 2 2 -1 3.55879 3.56003 -0.00124 11.280 11.276 0.004 *( 2 2 -1) 3.50613 **************** 11.450 -0.174* * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 17 .- LINES CALCULATED = 26 * MEAN ABSOLUTE DISCREPANCIES =0.1190E-03 =0.1099E-01 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.6500E-01 * FIGURES OF MERIT 1.- M( 17) = 12.8 2.- F( 17) = 59.5(0.0110, 26) --------- M O N O C L I N I C S Y S T E M DIRECT PARAMETERS : A= 9.1965 B=16.4046 C= 5.8861 BETA=102.113 VOLUME= 868.24 STANDARD DEVIATIONS : 0.0200 0.0229 0.0110 0.150 REFINED ZERO-POINT SHIFT :-0.0235 deg. 2-theta REDUCED CELL : A= 5.8861 B=16.4046 C= 9.1965 BETA=102.113 VOLUME= 868.24 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. 0 2 0 8.20351 8.16314 0.04037 4.887 4.911 -0.024 *( 1 2 0) 6.53161 **************** 6.139 0.502* 1 2 0 6.01756 6.03843 -0.02087 6.664 6.641 0.023 0 0 1 5.73805 5.73577 0.00228 6.989 6.992 -0.003 0 1 1 5.41757 5.41339 0.00418 7.403 7.409 -0.006 0 3 0 5.45079 -0.03322 7.358 0.045 1 0 -1 5.37077 0.04680 7.468 -0.065 0 1 1 5.37624 5.41339 -0.03716 7.460 7.409 0.051 1 0 -1 5.37077 0.00546 7.468 -0.008 1 1 -1 5.10952 5.10343 0.00609 7.850 7.859 -0.009 0 2 1 4.70231 4.69817 0.00414 8.531 8.539 -0.008 1 2 -1 4.49713 4.49131 0.00582 8.921 8.933 -0.012 2 0 0 4.48410 0.01303 8.947 -0.026 1 0 1 4.42730 4.43092 -0.00362 9.062 9.055 0.007 2 1 0 4.33704 4.32504 0.01200 9.251 9.277 -0.026 1 1 1 4.27480 4.27726 -0.00247 9.386 9.381 0.005 0 4 0 4.10256 4.09136 0.01119 9.781 9.808 -0.027 0 3 1 3.95923 3.95499 0.00423 10.136 10.147 -0.011 2 0 -1 3.96092 -0.00169 10.132 0.004 1 2 1 3.89635 3.89740 -0.00105 10.300 10.297 0.003 1 3 -1 3.83399 3.82925 0.00474 10.468 10.481 -0.013 2 1 -1 3.85003 -0.01605 10.424 0.044 *( 1 4 0) 3.77431 **************** 10.634 0.146* 1 4 0 3.72230 3.72326 -0.00096 10.783 10.780 0.003 2 2 -1 3.55879 3.56608 -0.00728 11.280 11.257 0.023 ( 2 3 0) 3.50613 **************** 11.450 0.134 * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 17 .- LINES CALCULATED = 26 * MEAN ABSOLUTE DISCREPANCIES =0.1276E-03 =0.1196E-01 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.6500E-01 * FIGURES OF MERIT 1.- M( 17) = 11.9 2.- F( 17) = 54.7(0.0120, 26) --------- 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. M O N O C L I N I C S Y S T E M DIRECT PARAMETERS : A=16.6994 B= 3.8054 C=13.4335 BETA=110.360 VOLUME= 800.34 STANDARD DEVIATIONS : 0.0169 0.0040 0.0162 0.090 REFINED ZERO-POINT SHIFT : 0.2341 deg. 2-theta REDUCED CELL : A=13.4335 B= 3.8054 C=16.6994 BETA=110.360 VOLUME= 800.34 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. 2 0 0 8.20351 8.20274 0.00077 4.887 4.887 0.000 0 0 2 6.53161 6.53723 -0.00562 6.139 6.134 0.005 2 0 1 6.01756 6.00773 0.00983 6.664 6.675 -0.011 3 0 -1 5.73805 5.73826 -0.00021 6.989 6.989 0.000 1 0 2 5.41757 5.40998 0.00759 7.403 7.413 -0.010 3 0 0 5.38241 0.03517 7.451 -0.048 1 0 2 5.37624 5.40998 -0.03375 7.460 7.413 0.047 3 0 0 5.38241 -0.00617 7.451 0.009 3 0 -2 5.10952 5.10023 0.00930 7.850 7.864 -0.014 ( 1 0 -3) 4.70231 **************** 8.531 0.227 2 0 -3 4.49713 4.50527 -0.00814 8.921 8.905 0.016 3 0 1 4.42730 4.43038 -0.00308 9.062 9.056 0.006 2 0 2 4.33704 4.34618 -0.00914 9.251 9.232 0.019 0 0 3 4.27480 4.30326 -0.02846 9.386 9.324 0.062 4 0 -1 4.27538 -0.00059 9.385 0.001 3 0 -3 4.10256 4.12250 -0.01994 9.781 9.734 0.047 4 0 -2 4.10331 -0.00076 9.779 0.002 ( 4 0 0) 3.95923 **************** 10.136 -0.117 0 1 0 3.89635 3.89153 0.00482 10.300 10.313 -0.013 1 0 3 3.83399 3.82547 0.00851 10.468 10.491 -0.023 1 1 0 3.77431 3.77899 -0.00469 10.634 10.621 0.013 0 1 1 3.72230 3.72157 0.00074 10.783 10.785 -0.002 1 1 -1 3.70775 0.01456 10.825 -0.042 1 1 1 3.55879 3.54319 0.01561 11.280 11.330 -0.050 3 0 2 3.54013 0.01866 11.340 -0.060 ( 3 0 2) 3.50613 **************** 11.450 -0.110 * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 17 .- LINES CALCULATED = 28 * MEAN ABSOLUTE DISCREPANCIES =0.1368E-03 =0.1157E-01 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.6500E-01 * FIGURES OF MERIT 1.- M( 17) = 10.3 2.- F( 17) = 52.5(0.0116, 28) --------- ANGLE RANGE SCANNED : BETA MIN=115.000 Deg. BETA MAX=120.000 Deg. ITERATION NUMBER AT EACH DICHOTOMY LEVEL : 12944 55181 52907 39996 55809 172213 1080197 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. M O N O C L I N I C S Y S T E M DIRECT PARAMETERS : A=10.9427 B=16.4324 C= 4.5889 BETA= 99.300 VOLUME= 814.30 STANDARD DEVIATIONS : 0.0165 0.0273 0.0055 0.176 REFINED ZERO-POINT SHIFT :-0.0286 deg. 2-theta REDUCED CELL : A= 4.5889 B=16.4324 C=10.9427 BETA= 99.300 VOLUME= 814.30 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. 0 2 0 8.20351 8.16835 0.03516 4.887 4.908 -0.021 1 2 0 6.53161 6.50845 0.02316 6.139 6.161 -0.022 *( 1 2 0) 6.01756 **************** 6.664 -0.503* ( 0 3 0) 5.73805 **************** 6.989 0.362 0 3 0 5.41757 5.45618 -0.03861 7.403 7.351 0.052 2 0 0 5.37873 0.03884 7.457 -0.054 2 0 0 5.37624 5.37873 -0.00250 7.460 7.457 0.003 2 1 0 5.10952 5.11093 -0.00141 7.850 7.848 0.002 ( 1 3 0) 4.70231 **************** 8.531 -0.291 0 0 1 4.49713 4.51401 -0.01688 8.921 8.888 0.033 2 2 0 4.49783 -0.00070 8.920 0.001 1 0 -1 4.42730 4.42595 0.00135 9.062 9.065 -0.003 0 1 1 4.33704 4.35229 -0.01525 9.251 9.219 0.032 1 1 -1 4.27480 4.27320 0.00160 9.386 9.390 -0.004 0 4 0 4.10256 4.09614 0.00642 9.781 9.796 -0.015 0 2 1 3.95923 3.95488 0.00435 10.136 10.147 -0.011 1 0 1 3.94342 0.01580 10.177 -0.041 1 2 -1 3.89635 3.89527 0.00108 10.300 10.303 -0.003 1 1 1 3.83399 3.83427 -0.00028 10.468 10.467 0.001 1 4 0 3.82920 0.00479 10.481 -0.013 2 3 0 3.83478 -0.00080 10.466 0.002 2 0 -1 3.77431 3.77370 0.00061 10.634 10.636 -0.002 ( 2 1 -1) 3.72230 **************** 10.783 0.131 1 2 1 3.55879 3.55427 0.00452 11.280 11.294 -0.014 3 1 0 3.50613 3.50748 -0.00135 11.450 11.446 0.004 * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 16 .- LINES CALCULATED = 26 * MEAN ABSOLUTE DISCREPANCIES =0.1217E-03 =0.1199E-01 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.6500E-01 * FIGURES OF MERIT 1.- M( 16) = 12.9 2.- F( 16) = 51.3(0.0120, 26) --------- 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 : 8904 30991 21493 9271 7892 14431 44470 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. M O N O C L I N I C S Y S T E M DIRECT PARAMETERS : A= 9.1093 B=16.4555 C= 5.4436 BETA= 95.833 VOLUME= 811.75 STANDARD DEVIATIONS : 0.0162 0.0232 0.0096 0.173 REFINED ZERO-POINT SHIFT :-0.0533 deg. 2-theta REDUCED CELL : A= 5.4436 B=16.4555 C= 9.1093 BETA= 95.833 VOLUME= 811.75 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. 0 2 0 8.20351 8.13869 0.06482 4.887 4.926 -0.039 *( 1 2 0) 6.53161 **************** 6.139 0.497* 1 2 0 6.01756 6.04264 -0.02509 6.664 6.636 0.028 *( 1 2 0) 5.73805 **************** 6.989 -0.353* 0 0 1 5.41757 5.37672 0.04085 7.403 7.459 -0.056 0 3 0 5.44548 -0.02791 7.365 0.038 0 0 1 5.37624 5.37672 -0.00048 7.460 7.459 0.001 0 1 1 5.10952 5.10910 0.00042 7.850 7.851 -0.001 ( 1 3 0) 4.70231 **************** 8.531 0.071 0 2 1 4.49713 4.49651 0.00062 8.921 8.922 -0.001 2 0 0 4.50397 -0.00684 8.907 0.014 1 0 1 4.42730 4.42742 -0.00012 9.062 9.062 0.000 2 1 0 4.33704 4.34330 -0.00625 9.251 9.238 0.013 1 1 1 4.27480 4.27454 0.00026 9.386 9.387 -0.001 0 4 0 4.10256 4.09154 0.01101 9.781 9.807 -0.026 2 2 0 3.95923 3.94822 0.01101 10.136 10.164 -0.028 1 2 1 3.89635 3.89639 -0.00004 10.300 10.300 0.000 0 3 1 3.83399 3.83410 -0.00012 10.468 10.468 0.000 *( 1 4 0) 3.77431 **************** 10.634 0.134* 1 4 0 3.72230 3.72744 -0.00514 10.783 10.768 0.015 2 1 -1 3.55879 3.55875 0.00004 11.280 11.280 0.000 ( 2 3 0) 3.50613 **************** 11.450 0.095 * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 15 .- LINES CALCULATED = 25 * MEAN ABSOLUTE DISCREPANCIES =0.1257E-03 =0.1277E-01 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.6500E-01 * FIGURES OF MERIT 1.- M( 15) = 12.6 2.- F( 15) = 47.0(0.0128, 25) --------- M O N O C L I N I C S Y S T E M DIRECT PARAMETERS : A=10.8101 B= 8.1989 C= 8.9238 BETA= 96.003 VOLUME= 786.60 STANDARD DEVIATIONS : 0.0160 0.0067 0.0089 0.134 REFINED ZERO-POINT SHIFT : 0.0039 deg. 2-theta REDUCED CELL : A= 8.9238 B= 8.1989 C=10.8101 BETA= 96.003 VOLUME= 786.60 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. 0 1 0 8.20351 8.20544 -0.00194 4.887 4.886 0.001 1 0 1 6.53161 6.52182 0.00979 6.139 6.148 -0.009 1 1 0 6.52352 0.00809 6.147 -0.008 0 1 1 6.01756 6.02584 -0.00828 6.664 6.655 0.009 *( 0 1 1) 5.73805 **************** 6.989 -0.334* 1 1 -1 5.41757 5.42354 -0.00597 7.403 7.395 0.008 2 0 0 5.37822 0.03935 7.457 -0.054 2 0 0 5.37624 5.37822 -0.00199 7.460 7.457 0.003 1 1 1 5.10952 5.10455 0.00497 7.850 7.858 -0.008 ( 2 0 -1) 4.70231 **************** 8.531 -0.224 2 1 0 4.49713 4.49736 -0.00022 8.921 8.921 0.000 0 0 2 4.42730 4.43935 -0.01205 9.062 9.037 0.025 2 0 1 4.40037 0.02693 9.118 -0.056 ( 2 0 1) 4.33704 **************** 9.251 -0.133 1 0 -2 4.27480 4.26372 0.01107 9.386 9.410 -0.024 0 2 0 4.10256 4.10109 0.00147 9.781 9.785 -0.004 1 0 2 3.95923 3.95990 -0.00068 10.136 10.134 0.002 0 1 2 3.89635 3.90401 -0.00765 10.300 10.280 0.020 2 1 1 3.87742 0.01893 10.350 -0.050 1 2 0 3.83399 3.83185 0.00213 10.468 10.474 -0.006 1 1 -2 3.77431 3.78295 -0.00864 10.634 10.610 0.024 0 2 1 3.72230 3.72295 -0.00064 10.783 10.781 0.002 1 1 2 3.55879 3.56591 -0.00712 11.280 11.257 0.023 1 2 -1 3.56675 -0.00795 11.255 0.025 ( 1 2 1) 3.50613 **************** 11.450 0.115 * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 16 .- LINES CALCULATED = 27 * MEAN ABSOLUTE DISCREPANCIES =0.1213E-03 =0.1039E-01 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.6500E-01 * FIGURES OF MERIT 1.- M( 16) = 12.1 2.- F( 16) = 57.0(0.0104, 27) --------- M O N O C L I N I C S Y S T E M DIRECT PARAMETERS : A=10.8656 B=16.3904 C= 4.5636 BETA= 99.593 VOLUME= 801.37 STANDARD DEVIATIONS : 0.0155 0.0355 0.0072 0.258 REFINED ZERO-POINT SHIFT : 0.0158 deg. 2-theta REDUCED CELL : A= 4.5636 B=16.3904 C=10.8656 BETA= 99.593 VOLUME= 801.37 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. 0 2 0 8.20351 8.22174 -0.01823 4.887 4.876 0.011 1 2 0 6.53161 6.52593 0.00568 6.139 6.144 -0.005 *( 1 2 0) 6.01756 **************** 6.664 -0.520* ( 0 3 0) 5.73805 **************** 6.989 0.336 *( 2 0 0) 5.41757 **************** 7.403 0.068* 2 0 0 5.37624 5.36813 0.00810 7.460 7.471 -0.011 2 1 0 5.10952 5.10200 0.00753 7.850 7.862 -0.012 ( 1 3 0) 4.70231 **************** 8.531 -0.305 0 0 1 4.49713 4.50776 -0.01063 8.921 8.900 0.021 2 2 0 4.49181 0.00532 8.932 -0.011 1 0 -1 4.42730 4.42771 -0.00041 9.062 9.061 0.001 0 1 1 4.33704 4.34664 -0.00960 9.251 9.231 0.020 1 1 -1 4.27480 4.27473 0.00007 9.386 9.386 0.000 0 4 0 4.10256 4.10420 -0.00165 9.781 9.777 0.004 0 2 1 3.95923 3.95044 0.00878 10.136 10.159 -0.023 1 2 -1 3.89635 3.89622 0.00013 10.300 10.300 0.000 1 1 1 3.83399 3.81998 0.01401 10.468 10.506 -0.038 1 4 0 3.83298 0.00100 10.471 -0.003 2 3 0 3.83074 0.00325 10.477 -0.009 2 0 -1 3.77431 3.77423 0.00008 10.634 10.634 0.000 ( 2 1 -1) 3.72230 **************** 10.783 0.130 1 2 1 3.55879 3.54261 0.01618 11.280 11.332 -0.052 3 0 0 3.57622 -0.01743 11.225 0.055 3 1 0 3.50613 3.49413 0.01200 11.450 11.489 -0.039 * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 15 .- LINES CALCULATED = 25 * MEAN ABSOLUTE DISCREPANCIES =0.1563E-03 =0.1281E-01 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.6500E-01 * FIGURES OF MERIT 1.- M( 15) = 10.4 2.- F( 15) = 46.8(0.0128, 25) --------- M O N O C L I N I C S Y S T E M DIRECT PARAMETERS : A=10.9975 B= 8.1985 C= 8.9025 BETA= 96.169 VOLUME= 798.03 STANDARD DEVIATIONS : 0.0208 0.0085 0.0110 0.139 REFINED ZERO-POINT SHIFT :-0.0033 deg. 2-theta REDUCED CELL : A= 8.9025 B= 8.1985 C=10.9975 BETA= 96.169 VOLUME= 798.03 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. 0 1 0 8.20351 8.19308 0.01043 4.887 4.893 -0.006 1 0 1 6.53161 6.54062 -0.00901 6.139 6.131 0.008 1 1 0 6.55586 -0.02425 6.116 0.023 0 1 1 6.01756 6.01173 0.00583 6.664 6.670 -0.006 *( 0 1 1) 5.73805 **************** 6.989 -0.319* 1 1 -1 5.41757 5.43797 -0.02040 7.403 7.375 0.028 2 0 0 5.46449 -0.04692 7.339 0.064 ( 1 1 -1) 5.37624 **************** 7.460 -0.085 1 1 1 5.10952 5.11244 -0.00292 7.850 7.846 0.004 *( 2 1 0) 4.70231 **************** 8.531 0.292* *( 2 1 0) 4.49713 **************** 8.921 -0.098* 0 0 2 4.42730 4.42387 0.00343 9.062 9.069 -0.007 2 0 1 4.44105 -0.01375 9.034 0.028 *( 1 0 -2) 4.33704 **************** 9.251 0.161* 1 0 -2 4.27480 4.26318 0.01162 9.386 9.412 -0.026 0 2 0 4.10256 4.09791 0.00465 9.781 9.792 -0.011 1 0 2 3.95923 3.95570 0.00353 10.136 10.145 -0.009 0 1 2 3.89635 3.89310 0.00325 10.300 10.309 -0.009 2 1 1 3.90480 -0.00845 10.278 0.022 1 2 0 3.83399 3.83718 -0.00319 10.468 10.459 0.009 1 1 -2 3.77431 3.78225 -0.00794 10.634 10.612 0.022 0 2 1 3.72230 3.71857 0.00373 10.783 10.794 -0.011 1 1 2 3.55879 3.56259 -0.00379 11.280 11.268 0.012 1 2 -1 3.56997 -0.01118 11.245 0.035 3 0 -1 3.50613 3.50431 0.00182 11.450 11.456 -0.006 * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 15 .- LINES CALCULATED = 28 * MEAN ABSOLUTE DISCREPANCIES =0.1331E-03 =0.1166E-01 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.6500E-01 * FIGURES OF MERIT 1.- M( 15) = 10.9 2.- F( 15) = 45.9(0.0117, 28) --------- M O N O C L I N I C S Y S T E M DIRECT PARAMETERS : A=15.4226 B= 9.5893 C= 5.4258 BETA= 99.138 VOLUME= 792.24 STANDARD DEVIATIONS : 0.0184 0.0264 0.0082 0.127 REFINED ZERO-POINT SHIFT : 0.0556 deg. 2-theta REDUCED CELL : A= 5.4258 B= 9.5893 C=15.4226 BETA= 99.138 VOLUME= 792.24 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. 1 1 0 8.20351 8.20658 -0.00307 4.887 4.885 0.002 *( 2 1 0) 6.53161 **************** 6.139 0.531* 2 1 0 6.01756 6.01228 0.00527 6.664 6.670 -0.006 *( 2 1 0) 5.73805 **************** 6.989 -0.319* 0 0 1 5.41757 5.39696 0.02062 7.403 7.431 -0.028 0 0 1 5.37624 5.39696 -0.02072 7.460 7.431 0.029 1 0 -1 5.36457 0.01167 7.476 -0.016 3 0 0 5.10952 5.11152 -0.00200 7.850 7.847 0.003 0 1 1 4.70231 4.70712 -0.00481 8.531 8.522 0.009 1 1 -1 4.68557 0.01675 8.562 -0.031 3 1 0 4.49713 4.51398 -0.01685 8.921 8.888 0.033 *( 3 1 0) 4.42730 **************** 9.062 -0.174* 1 1 1 4.33704 4.33193 0.00511 9.251 9.262 -0.011 2 1 -1 4.27480 4.28202 -0.00723 9.386 9.370 0.016 2 0 1 4.10256 4.10953 -0.00698 9.781 9.764 0.017 2 2 0 4.08002 0.02254 9.835 -0.054 ( 3 0 -1) 3.95923 **************** 10.136 -0.201 *( 4 0 0) 3.89635 **************** 10.300 0.188* 4 0 0 3.83399 3.82683 0.00715 10.468 10.488 -0.020 2 1 1 3.77431 3.77885 -0.00455 10.634 10.621 0.013 3 1 -1 3.72230 3.72385 -0.00155 10.783 10.779 0.004 4 1 0 3.55879 3.55549 0.00331 11.280 11.291 -0.011 3 2 0 3.50613 3.50227 0.00386 11.450 11.463 -0.013 * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 15 .- LINES CALCULATED = 26 * MEAN ABSOLUTE DISCREPANCIES =0.1522E-03 =0.1340E-01 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.6500E-01 * FIGURES OF MERIT 1.- M( 15) = 10.3 2.- F( 15) = 43.1(0.0134, 26) --------- 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= 9.1218 B=16.4235 C= 5.5363 BETA=102.994 VOLUME= 808.16 STANDARD DEVIATIONS : 0.0125 0.0264 0.0104 0.188 REFINED ZERO-POINT SHIFT :-0.0289 deg. 2-theta REDUCED CELL : A= 5.5363 B=16.4235 C= 9.1218 BETA=102.994 VOLUME= 808.16 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. 0 2 0 8.20351 8.16350 0.04001 4.887 4.911 -0.024 *( 1 2 0) 6.53161 **************** 6.139 0.538* 1 2 0 6.01756 6.00553 0.01202 6.664 6.677 -0.013 *( 1 2 0) 5.73805 **************** 6.989 -0.312* 0 0 1 5.41757 5.37365 0.04392 7.403 7.464 -0.061 0 3 0 5.45304 -0.03547 7.355 0.048 0 0 1 5.37624 5.37365 0.00259 7.460 7.464 -0.004 0 1 1 5.10952 5.10629 0.00323 7.850 7.855 -0.005 1 0 -1 5.13516 -0.02563 7.811 0.039 ( 1 3 0) 4.70231 **************** 8.531 0.104 0 2 1 4.49713 4.49411 0.00303 8.921 8.927 -0.006 2 0 0 4.42730 4.42999 -0.00269 9.062 9.056 0.006 1 2 -1 4.33704 4.35187 -0.01483 9.251 9.219 0.032 2 1 0 4.27480 4.27667 -0.00188 9.386 9.382 0.004 0 4 0 4.10256 4.09381 0.00874 9.781 9.802 -0.021 ( 2 2 0) 3.95923 **************** 10.136 0.161 2 0 -1 3.89635 3.87470 0.02165 10.300 10.358 -0.058 2 2 0 3.89753 -0.00118 10.297 0.003 0 3 1 3.83399 3.83189 0.00209 10.468 10.474 -0.006 2 1 -1 3.77431 3.77089 0.00341 10.634 10.644 -0.010 1 2 1 3.72230 3.73682 -0.01452 10.783 10.741 0.042 1 3 -1 3.74262 -0.02031 10.724 0.059 1 4 0 3.71746 0.00485 10.797 -0.014 *( 2 2 -1) 3.55879 **************** 11.280 0.179* 2 2 -1 3.50613 3.50336 0.00277 11.450 11.459 -0.009 * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 15 .- LINES CALCULATED = 26 * MEAN ABSOLUTE DISCREPANCIES =0.1421E-03 =0.1360E-01 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.6500E-01 * FIGURES OF MERIT 1.- M( 15) = 11.0 2.- F( 15) = 42.4(0.0136, 26) --------- M O N O C L I N I C S Y S T E M DIRECT PARAMETERS : A= 9.1864 B=16.4117 C= 5.5778 BETA=104.869 VOLUME= 812.77 STANDARD DEVIATIONS : 0.0110 0.0196 0.0085 0.158 REFINED ZERO-POINT SHIFT :-0.0202 deg. 2-theta REDUCED CELL : A= 5.5778 B=16.4117 C= 9.1864 BETA=104.869 VOLUME= 812.77 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. 0 2 0 8.20351 8.17201 0.03150 4.887 4.906 -0.019 *( 1 2 0) 6.53161 **************** 6.139 0.536* 1 2 0 6.01756 6.00804 0.00951 6.664 6.675 -0.011 *( 1 2 0) 5.73805 **************** 6.989 -0.314* 0 0 1 5.41757 5.37641 0.04116 7.403 7.460 -0.057 0 3 0 5.45552 -0.03795 7.351 0.052 0 0 1 5.37624 5.37641 -0.00018 7.460 7.460 0.000 0 1 1 5.10952 5.10858 0.00094 7.850 7.851 -0.001 ( 1 3 0) 4.70231 **************** 8.531 0.103 0 2 1 4.49713 4.49546 0.00168 8.921 8.924 -0.003 1 2 -1 4.42730 4.40866 0.01864 9.062 9.100 -0.038 2 0 0 4.42951 -0.00221 9.057 0.005 *( 2 1 0) 4.33704 **************** 9.251 0.132* 2 1 0 4.27480 4.27617 -0.00137 9.386 9.383 0.003 0 4 0 4.10256 4.09447 0.00809 9.781 9.800 -0.019 2 0 -1 3.95923 3.95414 0.00509 10.136 10.149 -0.013 2 2 0 3.89635 3.89697 -0.00061 10.300 10.298 0.002 0 3 1 3.83399 3.83244 0.00155 10.468 10.472 -0.004 2 1 -1 3.84393 -0.00994 10.441 0.027 1 3 -1 3.77431 3.77825 -0.00395 10.634 10.623 0.011 1 2 1 3.72230 3.70277 0.01954 10.783 10.840 -0.057 1 4 0 3.71752 0.00478 10.797 -0.014 2 2 -1 3.55879 3.56152 -0.00272 11.280 11.271 0.009 *( 2 2 -1) 3.50613 **************** 11.450 -0.179* * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 15 .- LINES CALCULATED = 26 * MEAN ABSOLUTE DISCREPANCIES =0.1161E-03 =0.1104E-01 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.6500E-01 * FIGURES OF MERIT 1.- M( 15) = 13.1 2.- F( 15) = 52.3(0.0110, 26) --------- 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= 7.5256 B=16.4161 C= 6.8399 BETA=107.004 VOLUME= 808.07 STANDARD DEVIATIONS : 0.0204 0.0400 0.0199 0.191 REFINED ZERO-POINT SHIFT :-0.0197 deg. 2-theta REDUCED CELL : A= 6.8399 B=16.4161 C= 7.5256 BETA=107.004 VOLUME= 808.07 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. 0 2 0 8.20351 8.17520 0.02831 4.887 4.904 -0.017 0 0 1 6.53161 6.52002 0.01160 6.139 6.150 -0.011 1 1 0 6.56986 -0.03825 6.103 0.036 0 1 1 6.01756 6.05831 -0.04075 6.664 6.619 0.045 1 0 -1 5.73805 5.73281 0.00524 6.989 6.995 -0.006 0 3 0 5.41757 5.45743 -0.03986 7.403 7.349 0.054 1 1 -1 5.41148 0.00609 7.411 -0.008 1 2 0 5.39695 0.02063 7.431 -0.028 1 1 -1 5.37624 5.41148 -0.03524 7.460 7.411 0.049 1 2 0 5.39695 -0.02071 7.431 0.029 0 2 1 5.10952 5.10258 0.00695 7.850 7.861 -0.011 1 2 -1 4.70231 4.69801 0.00430 8.531 8.539 -0.008 *( 1 3 0) 4.49713 **************** 8.921 0.310* *( 1 3 0) 4.42730 **************** 9.062 0.169* 1 3 0 4.33704 4.34661 -0.00957 9.251 9.231 0.020 1 0 1 4.27480 4.25102 0.02378 9.386 9.439 -0.053 0 4 0 4.10256 4.09582 0.00673 9.781 9.797 -0.016 1 1 1 4.11501 -0.01246 9.751 0.030 1 3 -1 3.95923 3.95594 0.00329 10.136 10.144 -0.008 *( 1 3 -1) 3.89635 **************** 10.300 -0.156* *( 1 2 1) 3.83399 **************** 10.468 0.167* 1 2 1 3.77431 3.77403 0.00028 10.634 10.635 -0.001 *( 1 2 1) 3.72230 **************** 10.783 -0.148* 1 4 0 3.55879 3.55888 -0.00009 11.280 11.280 0.000 2 1 -1 3.54122 0.01757 11.336 -0.056 2 1 0 3.50613 3.50883 -0.00270 11.450 11.441 0.009 * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 15 .- LINES CALCULATED = 24 * MEAN ABSOLUTE DISCREPANCIES =0.1620E-03 =0.1615E-01 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.6500E-01 * FIGURES OF MERIT 1.- M( 15) = 10.5 2.- F( 15) = 38.7(0.0161, 24) --------- M O N O C L I N I C S Y S T E M DIRECT PARAMETERS : A=13.9206 B= 9.4547 C= 6.4206 BETA=109.424 VOLUME= 796.95 STANDARD DEVIATIONS : 0.0225 0.0170 0.0147 0.185 REFINED ZERO-POINT SHIFT :-0.0268 deg. 2-theta REDUCED CELL : A= 6.4206 B= 9.4547 C=13.2499 BETA= 97.770 VOLUME= 796.95 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. ( 1 1 0) 8.20351 **************** 4.887 0.365 2 0 0 6.53161 6.53549 -0.00388 6.139 6.135 0.004 0 0 1 6.01756 6.03078 -0.01323 6.664 6.649 0.015 *( 0 0 1) 5.73805 **************** 6.989 -0.340* 2 0 -1 5.41757 5.42371 -0.00614 7.403 7.395 0.008 2 1 0 5.37268 0.04489 7.465 -0.062 2 1 0 5.37624 5.37268 0.00355 7.460 7.465 -0.005 0 1 1 5.10952 5.08178 0.02774 7.850 7.893 -0.043 0 2 0 4.70231 4.71248 -0.01017 8.531 8.513 0.018 2 1 -1 4.70263 -0.00032 8.530 0.001 *( 1 2 0) 4.49713 **************** 8.921 0.126* 1 2 0 4.42730 4.43462 -0.00732 9.062 9.047 0.015 1 1 1 4.33704 4.34635 -0.00931 9.251 9.231 0.020 3 0 0 4.36336 -0.02632 9.195 0.056 3 0 -1 4.27480 4.27554 -0.00075 9.386 9.384 0.002 *( 3 1 0) 4.10256 **************** 9.781 0.351* 3 1 0 3.95923 3.96085 -0.00163 10.136 10.132 0.004 3 1 -1 3.89635 3.89483 0.00152 10.300 10.304 -0.004 2 0 1 3.83399 3.84724 -0.01325 10.468 10.432 0.036 2 2 0 3.82630 0.00769 10.489 -0.021 1 2 -1 3.77431 3.78484 -0.01053 10.634 10.604 0.030 0 2 1 3.72230 3.71701 0.00530 10.783 10.798 -0.015 2 1 1 3.55879 3.56290 -0.00410 11.280 11.267 0.013 2 2 -1 3.56079 -0.00199 11.274 0.006 ( 2 2 -1) 3.50613 **************** 11.450 -0.176 * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 15 .- LINES CALCULATED = 25 * MEAN ABSOLUTE DISCREPANCIES =0.1449E-03 =0.1282E-01 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.6500E-01 * FIGURES OF MERIT 1.- M( 15) = 10.9 2.- F( 15) = 46.8(0.0128, 25) --------- 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 : 8913 48251 67414 47679 51167 110328 418663 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 : 9104 50508 90727 36478 0 0 0 END OF SEARCH FOR MONOCLINIC SOLUTIONS -------------------------------------- --- T O T A L CALCULATION TIME : 539.740 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.