If those solutions with cell parameter < 5 A are removed (the rule for applying these benchmarks), then the correct solution appears in 7th position of the best FoM. 1 -------------------------------------------------------------------- | o*** Bethanechol C1 *** | -------------------------------------------------------------------- INPUT DATA ********** EXPERIMENTAL EXPERIMENTAL 2-THETA ERROR 6.138 0.030 6.612 0.030 9.303 0.030 13.071 0.030 13.484 0.030 14.383 0.030 14.782 0.030 15.398 0.030 16.428 0.030 17.330 0.030 18.434 0.030 18.828 0.030 19.708 0.030 20.048 0.030 20.752 0.030 21.752 0.030 22.231 0.030 22.439 0.030 23.152 0.030 23.580 0.030 ****************************************** ------- PARAMETER LIMITS -------- -------- VOLUME LIMITS --------- | | | | | A MAXIMUM = 25.00 A | | | | B MAXIMUM = 25.00 A | | VOLUME MINIMUM = 0.00 A**3 | | C MAXIMUM = 25.00 A | | | | BETA MINIMUM = 90.00 Deg. | | VOLUME MAXIMUM = 2500.00 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: 7 ************************************************************ ** ** ** ATTENTION : VOS DONNEES SONT-ELLES IRREPROCHABLES ? ** ** WARNING : ARE YOUR DATA IRREPROACHABLE ? ** ** ** ************************************************************ SEARCH OF CUBIC SOLUTION(S) *************************** VOLUME DOMAIN BEING SCANNED : =========================== LOWER BOUND = 0.00 A**3 HIGHER BOUND = 2500.00 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 = 0.00 A**3 HIGHER BOUND = 400.00 A**3 TETRAGONAL SYSTEM ----------------- ITERATION NUMBER AT EACH DICHOTOMY LEVEL : 0 0 0 0 0 0 0 NO SOLUTION HEXAGONAL SYSTEM ---------------- ITERATION NUMBER AT EACH DICHOTOMY LEVEL : 0 0 0 0 0 0 0 NO SOLUTION VOLUME DOMAIN BEING SCANNED : =========================== LOWER BOUND = 400.00 A**3 HIGHER BOUND = 800.00 A**3 TETRAGONAL SYSTEM ----------------- ITERATION NUMBER AT EACH DICHOTOMY LEVEL : 6 0 0 0 0 0 0 NO SOLUTION HEXAGONAL SYSTEM ---------------- ITERATION NUMBER AT EACH DICHOTOMY LEVEL : 0 0 0 0 0 0 0 NO SOLUTION VOLUME DOMAIN BEING SCANNED : =========================== LOWER BOUND = 800.00 A**3 HIGHER BOUND = 1200.00 A**3 TETRAGONAL SYSTEM ----------------- ITERATION NUMBER AT EACH DICHOTOMY LEVEL : 15 0 0 0 0 0 0 NO SOLUTION HEXAGONAL SYSTEM ---------------- ITERATION NUMBER AT EACH DICHOTOMY LEVEL : 2 0 0 0 0 0 0 NO SOLUTION VOLUME DOMAIN BEING SCANNED : =========================== LOWER BOUND = 1200.00 A**3 HIGHER BOUND = 1600.00 A**3 TETRAGONAL SYSTEM ----------------- ITERATION NUMBER AT EACH DICHOTOMY LEVEL : 48 0 0 0 0 0 0 NO SOLUTION HEXAGONAL SYSTEM ---------------- ITERATION NUMBER AT EACH DICHOTOMY LEVEL : 1 0 0 0 0 0 0 NO SOLUTION VOLUME DOMAIN BEING SCANNED : =========================== LOWER BOUND = 1600.00 A**3 HIGHER BOUND = 2000.00 A**3 TETRAGONAL SYSTEM ----------------- ITERATION NUMBER AT EACH DICHOTOMY LEVEL : 89 4 0 0 0 0 0 NO SOLUTION HEXAGONAL SYSTEM ---------------- ITERATION NUMBER AT EACH DICHOTOMY LEVEL : 12 0 0 0 0 0 0 NO SOLUTION VOLUME DOMAIN BEING SCANNED : =========================== LOWER BOUND = 2000.00 A**3 HIGHER BOUND = 2400.00 A**3 TETRAGONAL SYSTEM ----------------- ITERATION NUMBER AT EACH DICHOTOMY LEVEL : 116 19 0 0 0 0 0 NO SOLUTION HEXAGONAL SYSTEM ---------------- ITERATION NUMBER AT EACH DICHOTOMY LEVEL : 23 1 0 0 0 0 0 NO SOLUTION VOLUME DOMAIN BEING SCANNED : =========================== LOWER BOUND = 2400.00 A**3 HIGHER BOUND = 2500.00 A**3 TETRAGONAL SYSTEM ----------------- ITERATION NUMBER AT EACH DICHOTOMY LEVEL : 71 7 0 0 0 0 0 NO SOLUTION HEXAGONAL SYSTEM ---------------- ITERATION NUMBER AT EACH DICHOTOMY LEVEL : 23 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: 0.070 SEC SEARCH OF ORTHORHOMBIC SOLUTION(S) ********************************** VOLUME DOMAIN BEING SCANNED : =========================== LOWER BOUND = 0.00 A**3 HIGHER BOUND = 400.00 A**3 ITERATION NUMBER AT EACH DICHOTOMY LEVEL : 75 0 0 0 0 0 0 NO SOLUTION VOLUME DOMAIN BEING SCANNED : =========================== LOWER BOUND = 400.00 A**3 HIGHER BOUND = 800.00 A**3 ITERATION NUMBER AT EACH DICHOTOMY LEVEL : 1015 108 0 0 0 0 0 NO SOLUTION VOLUME DOMAIN BEING SCANNED : =========================== LOWER BOUND = 800.00 A**3 HIGHER BOUND = 1200.00 A**3 ITERATION NUMBER AT EACH DICHOTOMY LEVEL : 2159 852 49 0 0 0 0 NO SOLUTION VOLUME DOMAIN BEING SCANNED : =========================== LOWER BOUND = 1200.00 A**3 HIGHER BOUND = 1600.00 A**3 ITERATION NUMBER AT EACH DICHOTOMY LEVEL : 2966 2617 302 28 1 0 0 NO SOLUTION VOLUME DOMAIN BEING SCANNED : =========================== LOWER BOUND = 1600.00 A**3 HIGHER BOUND = 2000.00 A**3 O R T H O R H O M B I C S Y S T E M DIRECT PARAMETERS : A= 23.10320 B= 14.48617 C= 6.01930 VOLUME= 2014.52 STANDARD DEVIATIONS : 0.01242 0.00812 0.00423 REFINED ZERO-POINT SHIFT :-0.0490 deg. 2-theta H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. 0 1 0 14.39897 14.37097 0.02800 6.138 6.150 -0.012 *( 0 1 0) 13.36777 **************** 6.612 -0.462* ( 2 1 0) 9.50615 **************** 9.303 0.539 3 1 0 6.77305 6.77454 -0.00149 13.071 13.068 0.003 *( 3 1 0) 6.56651 **************** 13.484 -0.416* ( 2 2 0) 6.15803 **************** 14.383 0.100 0 0 1 5.99270 5.99945 -0.00675 14.782 14.765 0.017 4 0 0 5.75432 5.75754 -0.00322 15.398 15.389 0.009 1 1 1 5.39578 5.38835 0.00744 16.428 16.451 -0.023 ( 2 1 1) 5.11692 **************** 17.330 0.426 0 3 0 4.81289 4.81600 -0.00311 18.434 18.422 0.012 1 3 0 4.71305 4.71440 -0.00135 18.828 18.823 0.005 3 1 1 4.50455 4.49605 0.00849 19.708 19.746 -0.038 4 2 0 4.50471 -0.00016 19.707 0.001 ( 2 3 0) 4.42892 **************** 20.048 -0.070 2 2 1 4.28023 4.28710 -0.00687 20.752 20.718 0.034 3 3 0 4.08566 4.08194 0.00372 21.752 21.772 -0.020 4 1 1 3.99870 3.99638 0.00232 22.231 22.244 -0.013 3 2 1 3.96211 3.95913 0.00298 22.439 22.456 -0.017 6 0 0 3.84168 3.84250 -0.00082 23.152 23.147 0.005 ( 0 3 1) 3.77291 **************** 23.580 0.089 * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 13 .- LINES CALCULATED = 36 * MEAN ABSOLUTE DISCREPANCIES =0.6050E-04 =0.1309E-01 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.4502E-01 * FIGURES OF MERIT 1.- M( 13) = 15.6 2.- F( 13) = 27.6(0.0131, 36) --------- ITERATION NUMBER AT EACH DICHOTOMY LEVEL : 3203 5001 997 159 18 1 1 END OF SEARCH FOR ORTHORHOMBIC SOLUTION(S) ------------------------------------------ --- TIME FOR SEARCH DOWN TO ORTHORHOMBIC SYMMETRY: 0.290 SEC SEARCH OF MONOCLINIC SOLUTION(S) ******************************** SEARCH OF MONOCLINIC SOLUTION(S) WITHIN THE LIMITS ON LINEAR PARAMETERS *********************************************************************** (SLIGHT TOLERANCE ACCEPTED): AMAX= 25.000 BMAX= 25.000 CMAX= 25.000 VOLUME DOMAIN BEING SCANNED : =========================== LOWER BOUND = 0.00 A**3 HIGHER BOUND = 400.00 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. ANGLE RANGE SCANNED : BETA MIN=120.000 Deg. BETA MAX=125.000 Deg. ITERATION NUMBER AT EACH DICHOTOMY LEVEL : 3721 235 0 0 0 0 0 NO SOLUTION VOLUME DOMAIN BEING SCANNED : =========================== LOWER BOUND = 400.00 A**3 HIGHER BOUND = 800.00 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. ANGLE RANGE SCANNED : BETA MIN=120.000 Deg. BETA MAX=125.000 Deg. ITERATION NUMBER AT EACH DICHOTOMY LEVEL : 46042 102577 34146 3827 232 29 0 NO SOLUTION 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= 8.9001 B=16.3985 C= 7.2073 BETA= 93.751 VOLUME=1049.65 STANDARD DEVIATIONS : 0.0075 0.0163 0.0097 0.083 REFINED ZERO-POINT SHIFT :-0.0605 deg. 2-theta REDUCED CELL : A= 7.2073 B=16.3985 C= 8.9001 BETA= 93.751 VOLUME=1049.65 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. *( 0 1 0) 14.39897 **************** 6.138 -0.688* *( 0 1 0) 13.36777 **************** 6.612 -1.162* ( 1 0 0) 9.50615 **************** 9.303 0.717 *( 0 1 1) 6.77305 **************** 13.071 0.433* 0 1 1 6.56651 6.55690 0.00961 13.484 13.504 -0.020 *( 1 2 0) 6.15803 **************** 14.383 0.381* 1 2 0 5.99270 5.99982 -0.00712 14.782 14.764 0.018 1 0 -1 5.75432 5.75440 -0.00008 15.398 15.398 0.000 0 2 1 5.39578 5.38694 0.00884 16.428 16.455 -0.027 1 0 1 5.39859 -0.00280 16.419 0.009 1 1 1 5.11692 5.12698 -0.01006 17.330 17.296 0.034 *( 1 2 -1) 4.81289 **************** 18.434 0.416* 1 2 -1 4.71305 4.70748 0.00557 18.828 18.850 -0.022 1 2 1 4.50455 4.50676 -0.00221 19.708 19.698 0.010 2 0 0 4.42892 4.42728 0.00164 20.048 20.056 -0.007 2 1 0 4.28023 4.27383 0.00640 20.752 20.783 -0.031 0 4 0 4.08566 4.08835 -0.00268 21.752 21.738 0.014 *( 1 3 -1) 3.99870 **************** 22.231 0.221* 1 3 -1 3.96211 3.95993 0.00218 22.439 22.452 -0.013 1 3 1 3.84168 3.83826 0.00342 23.152 23.173 -0.021 2 1 -1 3.77291 3.77899 -0.00608 23.580 23.542 0.038 * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 13 .- LINES CALCULATED = 25 * MEAN ABSOLUTE DISCREPANCIES =0.9014E-04 =0.1831E-01 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.4502E-01 * FIGURES OF MERIT 1.- M( 13) = 15.6 2.- F( 13) = 28.4(0.0183, 25) --------- M O N O C L I N I C S Y S T E M DIRECT PARAMETERS : A=12.0279 B=16.3346 C= 5.7835 BETA= 95.094 VOLUME=1131.79 STANDARD DEVIATIONS : 0.0097 0.0141 0.0039 0.082 REFINED ZERO-POINT SHIFT : 0.0251 deg. 2-theta REDUCED CELL : A= 5.7835 B=16.3346 C=12.0279 BETA= 95.094 VOLUME=1131.79 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. ( 0 1 0) 14.39897 **************** 6.138 -0.753 ( 1 0 0) 13.36777 **************** 6.612 0.742 ( 1 1 0) 9.50615 **************** 9.303 -0.174 1 2 0 6.77305 6.76121 0.01184 13.071 13.094 -0.023 *( 1 2 0) 6.56651 **************** 13.484 -0.390* *( 2 0 0) 6.15803 **************** 14.383 0.380* 2 0 0 5.99270 6.00028 -0.00758 14.782 14.763 0.019 0 0 1 5.75432 5.76996 -0.01564 15.398 15.356 0.042 1 0 -1 5.39578 5.38973 0.00605 16.428 16.447 -0.019 1 1 -1 5.11692 5.11867 -0.00175 17.330 17.324 0.006 1 1 1 4.81289 4.80537 0.00752 18.434 18.463 -0.029 0 2 1 4.71305 4.71369 -0.00063 18.828 18.825 0.003 1 2 -1 4.50455 4.49941 0.00514 19.708 19.731 -0.023 *( 1 2 -1) 4.42892 **************** 20.048 -0.317* 1 2 1 4.28023 4.28213 -0.00190 20.752 20.743 0.009 0 4 0 4.08566 4.08831 -0.00264 21.752 21.738 0.014 3 0 0 3.99870 3.99789 0.00081 22.231 22.236 -0.005 0 3 1 3.96211 3.96139 0.00072 22.439 22.443 -0.004 2 2 -1 3.84168 3.84320 -0.00152 23.152 23.143 0.009 ( 1 3 -1) 3.77291 **************** 23.580 -0.366 * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 13 .- LINES CALCULATED = 30 * MEAN ABSOLUTE DISCREPANCIES =0.6936E-04 =0.1571E-01 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.4502E-01 * FIGURES OF MERIT 1.- M( 13) = 16.3 2.- F( 13) = 27.6(0.0157, 30) --------- M O N O C L I N I C S Y S T E M DIRECT PARAMETERS : A=13.5922 B= 9.4704 C= 7.2533 BETA= 93.597 VOLUME= 931.83 STANDARD DEVIATIONS : 0.0112 0.0081 0.0081 0.063 REFINED ZERO-POINT SHIFT : 0.0144 deg. 2-theta REDUCED CELL : A= 7.2533 B= 9.4704 C=13.5922 BETA= 93.597 VOLUME= 931.83 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. *( 1 0 0) 14.39897 **************** 6.138 0.363* *( 1 0 0) 13.36777 **************** 6.612 -0.111* 0 1 0 9.50615 9.48490 0.02125 9.303 9.324 -0.021 2 0 0 6.77305 6.79012 -0.01708 13.071 13.038 0.033 1 0 -1 6.56651 6.56674 -0.00023 13.484 13.484 0.000 *( 1 0 1) 6.15803 **************** 14.383 -0.173* *( 1 0 1) 5.99270 **************** 14.782 -0.572* 0 1 1 5.75432 5.75660 -0.00228 15.398 15.392 0.006 1 1 -1 5.39578 5.39718 -0.00140 16.428 16.424 0.004 2 0 -1 5.11692 5.11635 0.00057 17.330 17.332 -0.002 2 0 1 4.81289 4.80526 0.00763 18.434 18.464 -0.030 ( 0 2 0) 4.71305 **************** 18.828 -0.103 2 1 -1 4.50455 4.50182 0.00273 19.708 19.720 -0.012 ( 1 2 0) 4.42892 **************** 20.048 -0.203 2 1 1 4.28023 4.28550 -0.00527 20.752 20.726 0.026 3 1 0 4.08566 4.08318 0.00248 21.752 21.765 -0.013 *( 0 2 1) 3.99870 **************** 22.231 0.190* 0 2 1 3.96211 3.96522 -0.00311 22.439 22.421 0.018 1 2 -1 3.84168 3.84174 -0.00006 23.152 23.152 0.000 1 2 1 3.77291 3.77132 0.00158 23.580 23.590 -0.010 * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 13 .- LINES CALCULATED = 24 * MEAN ABSOLUTE DISCREPANCIES =0.5970E-04 =0.1352E-01 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.4502E-01 * FIGURES OF MERIT 1.- M( 13) = 24.5 2.- F( 13) = 40.1(0.0135, 24) --------- M O N O C L I N I C S Y S T E M DIRECT PARAMETERS : A=13.3159 B=13.5061 C= 5.1164 BETA= 93.734 VOLUME= 918.21 STANDARD DEVIATIONS : 0.0242 0.0130 0.0048 0.103 REFINED ZERO-POINT SHIFT : 0.0459 deg. 2-theta REDUCED CELL : A= 5.1164 B=13.5061 C=13.3159 BETA= 93.734 VOLUME= 918.21 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. ( 0 1 0) 14.39897 **************** 6.138 0.360 1 0 0 13.36777 13.37991 -0.01214 6.612 6.606 0.006 1 1 0 9.50615 9.51879 -0.01264 9.303 9.291 0.012 0 2 0 6.77305 6.77669 -0.00364 13.071 13.064 0.007 ( 2 0 0) 6.56651 **************** 13.484 -0.204 ( 1 2 0) 6.15803 **************** 14.383 0.285 2 1 0 5.99270 5.97996 0.01274 14.782 14.814 -0.032 *( 2 1 0) 5.75432 **************** 15.398 -0.584* *( 0 0 1) 5.39578 **************** 16.428 0.895* 0 0 1 5.11692 5.11894 -0.00201 17.330 17.323 0.007 ( 0 1 1) 4.81289 **************** 18.434 0.099 ( 2 2 0) 4.71305 **************** 18.828 -0.138 0 3 0 4.50455 4.51244 -0.00789 19.708 19.673 0.035 1 1 1 4.42892 4.41953 0.00939 20.048 20.091 -0.043 1 3 0 4.28023 4.27326 0.00697 20.752 20.786 -0.034 0 2 1 4.08566 4.08107 0.00459 21.752 21.777 -0.025 2 1 -1 3.99870 4.00301 -0.00431 22.231 22.207 0.024 1 2 -1 3.96211 3.95972 0.00239 22.439 22.453 -0.014 1 2 1 3.84168 3.84586 -0.00419 23.152 23.126 0.026 2 1 1 3.77291 3.77774 -0.00483 23.580 23.549 0.031 * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 13 .- LINES CALCULATED = 25 * MEAN ABSOLUTE DISCREPANCIES =0.1117E-03 =0.2268E-01 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.4502E-01 * FIGURES OF MERIT 1.- M( 13) = 12.6 2.- F( 13) = 22.9(0.0227, 25) --------- M O N O C L I N I C S Y S T E M DIRECT PARAMETERS : A=14.1338 B= 5.1047 C=11.9967 BETA= 94.105 VOLUME= 863.34 STANDARD DEVIATIONS : 0.0124 0.0027 0.0070 0.068 REFINED ZERO-POINT SHIFT : 0.0479 deg. 2-theta REDUCED CELL : A=11.9967 B= 5.1047 C=14.1338 BETA= 94.105 VOLUME= 863.34 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. *( 1 0 0) 14.39897 **************** 6.138 0.083* *( 1 0 0) 13.36777 **************** 6.612 -0.391* 1 0 -1 9.50615 9.51176 -0.00560 9.303 9.298 0.005 ( 2 0 0) 6.77305 **************** 13.071 -0.561 *( 2 0 -1) 6.56651 **************** 13.484 0.586* *( 2 0 -1) 6.15803 **************** 14.383 -0.313* 0 0 2 5.99270 6.00229 -0.00959 14.782 14.758 0.024 ( 1 0 -2) 5.75432 **************** 15.398 0.224 1 0 2 5.39578 5.38650 0.00928 16.428 16.456 -0.029 0 1 0 5.11692 5.11876 -0.00184 17.330 17.324 0.006 1 1 0 4.81289 4.81214 0.00075 18.434 18.437 -0.003 0 1 1 4.71305 4.70717 0.00589 18.828 18.852 -0.024 3 0 0 4.71104 0.00201 18.836 -0.008 1 1 -1 4.50455 4.50357 0.00098 19.708 19.712 -0.004 3 0 -1 4.49536 0.00919 19.749 -0.041 1 1 1 4.42892 4.42816 0.00076 20.048 20.051 -0.003 3 0 1 4.28023 4.28095 -0.00072 20.752 20.748 0.004 ( 2 1 0) 4.08566 **************** 21.752 -0.308 0 0 3 3.99870 3.99714 0.00157 22.231 22.240 -0.009 2 1 -1 3.96211 3.96776 -0.00565 22.439 22.407 0.032 3 0 -2 3.84168 3.83902 0.00266 23.152 23.168 -0.016 1 0 3 3.77291 3.77553 -0.00263 23.580 23.563 0.017 * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 13 .- LINES CALCULATED = 28 * MEAN ABSOLUTE DISCREPANCIES =0.5993E-04 =0.1235E-01 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.4502E-01 * FIGURES OF MERIT 1.- M( 13) = 20.9 2.- F( 13) = 37.6(0.0123, 28) --------- M O N O C L I N I C S Y S T E M DIRECT PARAMETERS : A=14.5195 B= 4.7243 C=13.5879 BETA= 94.309 VOLUME= 929.41 STANDARD DEVIATIONS : 0.0113 0.0037 0.0119 0.081 REFINED ZERO-POINT SHIFT :-0.0589 deg. 2-theta REDUCED CELL : A=13.5879 B= 4.7243 C=14.5195 BETA= 94.309 VOLUME= 929.41 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. 1 0 0 14.39897 14.34018 0.05879 6.138 6.163 -0.025 0 0 1 13.36777 13.42834 -0.06057 6.612 6.582 0.030 1 0 1 9.50615 9.48170 0.02445 9.303 9.327 -0.024 ( 0 0 2) 6.77305 **************** 13.071 0.056 2 0 -1 6.56651 6.56561 0.00090 13.484 13.486 -0.002 2 0 1 6.15803 6.16923 -0.01120 14.383 14.357 0.026 *( 1 0 2) 5.99270 **************** 14.782 0.124* *( 1 0 2) 5.75432 **************** 15.398 -0.492* *( 2 0 -2) 5.39578 **************** 16.428 0.872* 2 0 -2 5.11692 5.12568 -0.00876 17.330 17.300 0.030 3 0 0 4.81289 4.81086 0.00203 18.434 18.442 -0.008 0 1 0 4.71305 4.70964 0.00341 18.828 18.842 -0.014 0 0 3 4.50455 4.50313 0.00142 19.708 19.714 -0.006 3 0 1 4.42892 4.42917 -0.00025 20.048 20.047 0.001 1 1 -1 4.28023 4.28106 -0.00084 20.752 20.748 0.004 ( 3 0 -2) 4.08566 **************** 21.752 0.099 *( 2 0 -3) 3.99870 **************** 22.231 0.233* 2 0 -3 3.96211 3.95784 0.00427 22.439 22.464 -0.025 ( 2 1 -1) 3.84168 **************** 23.152 0.067 1 1 -2 3.77291 3.77487 -0.00196 23.580 23.568 0.012 * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 13 .- LINES CALCULATED = 30 * MEAN ABSOLUTE DISCREPANCIES =0.5770E-04 =0.1593E-01 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.4502E-01 * FIGURES OF MERIT 1.- M( 13) = 20.3 2.- F( 13) = 27.2(0.0159, 30) --------- M O N O C L I N I C S Y S T E M DIRECT PARAMETERS : A=14.4463 B= 9.4784 C= 6.5757 BETA= 93.496 VOLUME= 898.73 STANDARD DEVIATIONS : 0.0081 0.0058 0.0052 0.053 REFINED ZERO-POINT SHIFT : 0.0059 deg. 2-theta REDUCED CELL : A= 6.5757 B= 9.4784 C=14.4463 BETA= 93.496 VOLUME= 898.73 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. 1 0 0 14.39897 14.43324 -0.03427 6.138 6.123 0.015 *( 1 0 0) 13.36777 **************** 6.612 -0.489* 0 1 0 9.50615 9.48440 0.02175 9.303 9.324 -0.021 *( 0 0 1) 6.77305 **************** 13.071 0.413* 0 0 1 6.56651 6.56636 0.00015 13.484 13.484 0.000 *( 1 0 -1) 6.15803 **************** 14.383 0.093* *( 1 0 -1) 5.99270 **************** 14.782 -0.306* 2 1 0 5.75432 5.74049 0.01383 15.398 15.435 -0.037 0 1 1 5.39578 5.39798 -0.00220 16.428 16.421 0.007 ( 1 1 -1) 5.11692 **************** 17.330 -0.081 3 0 0 4.81289 4.80799 0.00490 18.434 18.453 -0.019 2 0 1 4.71305 4.71402 -0.00096 18.828 18.824 0.004 1 2 0 4.50455 4.50361 0.00094 19.708 19.712 -0.004 2 1 -1 4.42892 4.42917 -0.00025 20.048 20.047 0.001 3 1 0 4.28023 4.28801 -0.00778 20.752 20.714 0.038 *( 3 0 -1) 4.08566 **************** 21.752 0.490* 3 0 -1 3.99870 3.99680 0.00190 22.231 22.242 -0.011 2 2 0 3.96211 3.96126 0.00085 22.439 22.444 -0.005 0 2 1 3.84168 3.84325 -0.00158 23.152 23.142 0.010 3 0 1 3.77291 3.77076 0.00215 23.580 23.594 -0.014 * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 14 .- LINES CALCULATED = 23 * MEAN ABSOLUTE DISCREPANCIES =0.5724E-04 =0.1324E-01 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.4502E-01 * FIGURES OF MERIT 1.- M( 14) = 26.7 2.- F( 14) = 46.0(0.0132, 23) --------- M O N O C L I N I C S Y S T E M DIRECT PARAMETERS : A=15.1086 B= 4.7055 C=13.0222 BETA= 94.328 VOLUME= 923.16 STANDARD DEVIATIONS : 0.0130 0.0024 0.0107 0.061 REFINED ZERO-POINT SHIFT : 0.0365 deg. 2-theta REDUCED CELL : A=13.0222 B= 4.7055 C=15.1086 BETA= 94.328 VOLUME= 923.16 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. ( 1 0 0) 14.39897 **************** 6.138 -0.308 ( 0 0 1) 13.36777 **************** 6.612 0.159 1 0 1 9.50615 9.52529 -0.01914 9.303 9.284 0.019 2 0 -1 6.77305 6.75900 0.01404 13.071 13.098 -0.027 ( 0 0 2) 6.56651 **************** 13.484 0.118 1 0 -2 6.15803 6.14848 0.00955 14.383 14.405 -0.022 *( 1 0 -2) 5.99270 **************** 14.782 -0.377* ( 1 0 2) 5.75432 **************** 15.398 -0.173 *( 2 0 -2) 5.39578 **************** 16.428 0.881* 2 0 -2 5.11692 5.12311 -0.00619 17.330 17.309 0.021 3 0 -1 4.81289 4.81687 -0.00398 18.434 18.419 0.015 0 1 0 4.71305 4.71454 -0.00149 18.828 18.822 0.006 1 1 0 4.50455 4.49974 0.00481 19.708 19.729 -0.021 0 1 1 4.42892 4.43196 -0.00304 20.048 20.034 0.014 1 1 -1 4.28023 4.28201 -0.00178 20.752 20.743 0.009 1 0 3 4.08566 4.08593 -0.00026 21.752 21.751 0.001 2 1 0 3.99870 3.99731 0.00139 22.231 22.239 -0.008 *( 2 1 0) 3.96211 **************** 22.439 -0.200* 3 0 2 3.84168 3.84064 0.00104 23.152 23.158 -0.006 2 1 1 3.77291 3.77838 -0.00548 23.580 23.545 0.035 4 0 0 3.77213 0.00077 23.585 -0.005 * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 13 .- LINES CALCULATED = 30 * MEAN ABSOLUTE DISCREPANCIES =0.5743E-04 =0.1349E-01 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.4502E-01 * FIGURES OF MERIT 1.- M( 13) = 20.4 2.- F( 13) = 32.1(0.0135, 30) --------- 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=14.4876 B= 9.4817 C= 6.5940 BETA= 95.924 VOLUME= 900.97 STANDARD DEVIATIONS : 0.0098 0.0071 0.0054 0.081 REFINED ZERO-POINT SHIFT : 0.0087 deg. 2-theta REDUCED CELL : A= 6.5940 B= 9.4817 C=14.4876 BETA= 95.924 VOLUME= 900.97 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. 1 0 0 14.39897 14.43067 -0.03170 6.138 6.125 0.013 *( 1 0 0) 13.36777 **************** 6.612 -0.487* 0 1 0 9.50615 9.49050 0.01565 9.303 9.318 -0.015 *( 0 0 1) 6.77305 **************** 13.071 0.420* 0 0 1 6.56651 6.56302 0.00349 13.484 13.491 -0.007 *( 1 0 -1) 6.15803 **************** 14.383 -0.144* *( 1 0 -1) 5.99270 **************** 14.782 -0.543* 1 0 1 5.75432 5.75322 0.00110 15.398 15.401 -0.003 2 1 0 5.73994 0.01438 15.437 -0.039 0 1 1 5.39578 5.39688 -0.00110 16.428 16.425 0.003 2 0 -1 5.11692 5.12298 -0.00606 17.330 17.309 0.021 3 0 0 4.81289 4.80566 0.00723 18.434 18.462 -0.028 ( 0 2 0) 4.71305 **************** 18.828 -0.120 1 2 0 4.50455 4.50536 -0.00081 19.708 19.704 0.004 2 1 -1 4.50740 -0.00285 19.695 0.013 ( 1 2 0) 4.42892 **************** 20.048 -0.344 3 1 0 4.28023 4.28671 -0.00648 20.752 20.720 0.032 3 0 -1 4.08566 4.08291 0.00276 21.752 21.767 -0.015 *( 2 2 0) 3.99870 **************** 22.231 0.209* 2 2 0 3.96211 3.96193 0.00017 22.439 22.440 -0.001 0 2 1 3.84168 3.84363 -0.00196 23.152 23.140 0.012 1 2 -1 3.77291 3.77105 0.00185 23.580 23.592 -0.012 * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 13 .- LINES CALCULATED = 23 * MEAN ABSOLUTE DISCREPANCIES =0.5657E-04 =0.1276E-01 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.4502E-01 * FIGURES OF MERIT 1.- M( 13) = 27.0 2.- F( 13) = 44.3(0.0128, 23) --------- 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=13.5676 B= 5.0372 C=12.2362 BETA=101.308 VOLUME= 820.03 STANDARD DEVIATIONS : 0.0150 0.0053 0.0108 0.083 REFINED ZERO-POINT SHIFT : 0.0173 deg. 2-theta REDUCED CELL : A=12.2362 B= 5.0372 C=13.5676 BETA=101.308 VOLUME= 820.03 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. *( 1 0 0) 14.39897 **************** 6.138 0.488* 1 0 0 13.36777 13.33894 0.02882 6.612 6.626 -0.014 ( 1 0 -1) 9.50615 **************** 9.303 -0.416 *( 2 0 0) 6.77305 **************** 13.071 0.221* *( 2 0 0) 6.56651 **************** 13.484 -0.192* *( 0 0 2) 6.15803 **************** 14.383 0.365* 0 0 2 5.99270 6.00636 -0.01366 14.782 14.748 0.034 ( 1 0 -2) 5.75432 **************** 15.398 -0.454 2 0 1 5.39578 5.39275 0.00304 16.428 16.437 -0.009 1 0 2 5.11692 5.11171 0.00521 17.330 17.348 -0.018 *( 1 1 0) 4.81289 **************** 18.434 0.385* 1 1 0 4.71305 4.71517 -0.00211 18.828 18.819 0.009 1 1 -1 4.50455 4.49630 0.00825 19.708 19.745 -0.037 3 0 0 4.42892 4.43853 -0.00962 20.048 20.004 0.044 1 1 1 4.28023 4.28852 -0.00829 20.752 20.711 0.041 2 0 2 4.08566 4.07859 0.00707 21.752 21.790 -0.038 0 0 3 3.99870 4.00265 -0.00395 22.231 22.209 0.022 2 1 -1 3.96211 3.95454 0.00756 22.439 22.482 -0.043 3 0 -2 3.95924 0.00287 22.455 -0.016 1 1 -2 3.84168 3.83960 0.00208 23.152 23.165 -0.013 2 0 -3 3.77291 3.77237 0.00054 23.580 23.583 -0.003 * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 13 .- LINES CALCULATED = 28 * MEAN ABSOLUTE DISCREPANCIES =0.1106E-03 =0.2290E-01 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.4502E-01 * FIGURES OF MERIT 1.- M( 13) = 11.3 2.- F( 13) = 20.3(0.0229, 28) --------- 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=15.2391 B= 4.4758 C=14.0967 BETA=109.697 VOLUME= 905.25 STANDARD DEVIATIONS : 0.0191 0.0033 0.0117 0.070 REFINED ZERO-POINT SHIFT : 0.0370 deg. 2-theta REDUCED CELL : A=14.0967 B= 4.4758 C=15.2391 BETA=109.697 VOLUME= 905.25 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. 1 0 0 14.39897 14.43400 -0.03503 6.138 6.123 0.015 0 0 1 13.36777 13.34588 0.02189 6.612 6.623 -0.011 ( 1 0 1) 9.50615 **************** 9.303 1.155 *( 0 0 2) 6.77305 **************** 13.071 0.234* *( 0 0 2) 6.56651 **************** 13.484 -0.179* *( 2 0 -2) 6.15803 **************** 14.383 0.398* 2 0 -2 5.99270 5.99313 -0.00043 14.782 14.781 0.001 ( 2 0 1) 5.75432 **************** 15.398 0.465 1 0 2 5.39578 5.38437 0.01141 16.428 16.463 -0.035 ( 3 0 -1) 5.11692 **************** 17.330 0.096 ( 3 0 0) 4.81289 **************** 18.434 0.081 1 0 -3 4.71305 4.70585 0.00721 18.828 18.857 -0.029 3 0 -2 4.71330 -0.00025 18.827 0.001 2 0 -3 4.50455 4.51279 -0.00824 19.708 19.672 0.036 0 0 3 4.42892 4.43204 -0.00313 20.048 20.034 0.014 1 1 0 4.28023 4.28029 -0.00006 20.752 20.752 0.000 3 0 1 4.08566 4.08871 -0.00304 21.752 21.736 0.016 3 0 -3 3.99870 3.99204 0.00666 22.231 22.269 -0.038 1 1 1 3.96211 3.95951 0.00260 22.439 22.454 -0.015 2 1 -1 3.84168 3.84240 -0.00072 23.152 23.148 0.004 1 1 -2 3.77291 3.77462 -0.00171 23.580 23.569 0.011 * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 13 .- LINES CALCULATED = 30 * MEAN ABSOLUTE DISCREPANCIES =0.7080E-04 =0.1523E-01 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.4502E-01 * FIGURES OF MERIT 1.- M( 13) = 16.5 2.- F( 13) = 28.5(0.0152, 30) --------- M O N O C L I N I C S Y S T E M DIRECT PARAMETERS : A=15.3079 B= 4.4773 C=14.0867 BETA=109.487 VOLUME= 910.17 STANDARD DEVIATIONS : 0.0109 0.0028 0.0101 0.072 REFINED ZERO-POINT SHIFT : 0.0195 deg. 2-theta REDUCED CELL : A=14.0867 B= 4.4773 C=15.3079 BETA=109.487 VOLUME= 910.17 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. 1 0 0 14.39897 14.47705 -0.07808 6.138 6.105 0.033 0 0 1 13.36777 13.31873 0.04904 6.612 6.636 -0.024 ( 1 0 1) 9.50615 **************** 9.303 1.127 *( 0 0 2) 6.77305 **************** 13.071 0.244* *( 0 0 2) 6.56651 **************** 13.484 -0.169* *( 2 0 -2) 6.15803 **************** 14.383 0.411* 2 0 -2 5.99270 5.98788 0.00482 14.782 14.794 -0.012 ( 2 0 1) 5.75432 **************** 15.398 0.396 1 0 2 5.39578 5.39433 0.00145 16.428 16.432 -0.004 3 0 -1 5.11692 5.10595 0.01097 17.330 17.368 -0.038 3 0 0 4.81289 4.81538 -0.00249 18.434 18.424 0.010 3 0 -2 4.71305 4.71838 -0.00532 18.828 18.807 0.021 2 0 -3 4.50455 4.50576 -0.00122 19.708 19.703 0.005 0 0 3 4.42892 4.43085 -0.00193 20.048 20.039 0.009 1 1 0 4.28023 4.28019 0.00004 20.752 20.752 0.000 ( 3 0 1) 4.08566 **************** 21.752 -0.125 ( 3 0 -3) 3.99870 **************** 22.231 0.048 1 1 1 3.96211 3.96124 0.00087 22.439 22.444 -0.005 2 1 -1 3.84168 3.84368 -0.00200 23.152 23.140 0.012 1 1 -2 3.77291 3.77181 0.00110 23.580 23.587 -0.007 * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 13 .- LINES CALCULATED = 30 * MEAN ABSOLUTE DISCREPANCIES =0.5219E-04 =0.1393E-01 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.4502E-01 * FIGURES OF MERIT 1.- M( 13) = 22.4 2.- F( 13) = 31.1(0.0139, 30) --------- 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=12.8610 B= 6.5650 C=10.1754 BETA=110.993 VOLUME= 802.11 STANDARD DEVIATIONS : 0.0093 0.0069 0.0120 0.091 REFINED ZERO-POINT SHIFT :-0.0072 deg. 2-theta REDUCED CELL : A=10.1754 B= 6.5650 C=12.8610 BETA=110.993 VOLUME= 802.11 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. *( 1 0 0) 14.39897 **************** 6.138 1.231* *( 1 0 0) 13.36777 **************** 6.612 0.757* 0 0 1 9.50615 9.49263 0.01352 9.303 9.316 -0.013 *( 0 1 0) 6.77305 **************** 13.071 0.423* 0 1 0 6.56651 6.56150 0.00501 13.484 13.494 -0.010 2 0 -1 6.15803 6.16771 -0.00967 14.383 14.360 0.023 2 0 0 5.99270 6.00075 -0.00805 14.782 14.762 0.020 1 1 0 5.75432 5.75756 -0.00324 15.398 15.389 0.009 0 1 1 5.39578 5.39850 -0.00272 16.428 16.420 0.008 ( 1 0 -2) 5.11692 **************** 17.330 0.122 *( 0 0 2) 4.81289 **************** 18.434 0.253* *( 0 0 2) 4.71305 **************** 18.828 -0.141* 2 1 -1 4.50455 4.49469 0.00986 19.708 19.752 -0.044 2 1 0 4.42892 4.42884 0.00008 20.048 20.048 0.000 3 0 -1 4.28023 4.27579 0.00444 20.752 20.774 -0.022 ( 1 1 -2) 4.08566 **************** 21.752 0.370 3 0 0 3.99870 4.00116 -0.00246 22.231 22.217 0.014 1 0 2 3.96211 3.95715 0.00495 22.439 22.467 -0.028 0 1 2 3.84168 3.84714 -0.00546 23.152 23.119 0.033 2 1 -2 3.77291 3.77468 -0.00177 23.580 23.569 0.011 * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 13 .- LINES CALCULATED = 24 * MEAN ABSOLUTE DISCREPANCIES =0.8606E-04 =0.1814E-01 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.4502E-01 * FIGURES OF MERIT 1.- M( 13) = 17.0 2.- F( 13) = 29.9(0.0181, 24) --------- 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. M O N O C L I N I C S Y S T E M DIRECT PARAMETERS : A=16.9954 B= 4.4777 C=14.1183 BETA=121.860 VOLUME= 912.54 STANDARD DEVIATIONS : 0.0155 0.0028 0.0091 0.056 REFINED ZERO-POINT SHIFT : 0.0109 deg. 2-theta REDUCED CELL : A=14.1183 B= 4.4777 C=15.3251 BETA=109.626 VOLUME= 912.54 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. 1 0 0 14.39897 14.46049 -0.06152 6.138 6.112 0.026 1 0 -1 13.36777 13.31988 0.04789 6.612 6.636 -0.024 ( 2 0 -1) 9.50615 **************** 9.303 1.136 *( 2 0 -2) 6.77305 **************** 13.071 0.234* *( 2 0 -2) 6.56651 **************** 13.484 -0.179* *( 0 0 2) 6.15803 **************** 14.383 0.381* 0 0 2 5.99270 5.99999 -0.00729 14.782 14.764 0.018 ( 3 0 -1) 5.75432 **************** 15.398 0.407 3 0 -2 5.39578 5.39380 0.00198 16.428 16.434 -0.006 2 0 1 5.11692 5.10961 0.00731 17.330 17.355 -0.025 3 0 0 4.81289 4.81443 -0.00154 18.434 18.428 0.006 2 0 -3 4.71305 4.70659 0.00647 18.828 18.854 -0.026 ( 1 0 -3) 4.50455 **************** 19.708 -0.049 3 0 -3 4.42892 4.43509 -0.00617 20.048 20.020 0.028 1 1 0 4.28023 4.27892 0.00131 20.752 20.758 -0.006 ( 4 0 -1) 4.08566 **************** 21.752 -0.114 0 0 3 3.99870 3.99900 -0.00029 22.231 22.229 0.002 2 1 -1 3.96211 3.96005 0.00206 22.439 22.451 -0.012 1 1 1 3.84168 3.84430 -0.00263 23.152 23.136 0.016 1 1 -2 3.77291 3.77343 -0.00053 23.580 23.577 0.003 * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 13 .- LINES CALCULATED = 30 * MEAN ABSOLUTE DISCREPANCIES =0.6137E-04 =0.1528E-01 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.4502E-01 * FIGURES OF MERIT 1.- M( 13) = 19.1 2.- F( 13) = 28.4(0.0153, 30) --------- ITERATION NUMBER AT EACH DICHOTOMY LEVEL : 23718 97599 59882 11028 2158 379 43 END OF SEARCH FOR MONOCLINIC SOLUTIONS -------------------------------------- --- T O T A L CALCULATION TIME : 23.070 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.