1 -------------------------------------------------------------------- | *** Bethanechol D1 *** | -------------------------------------------------------------------- INPUT DATA ********** EXPERIMENTAL EXPERIMENTAL 2-THETA ERROR 6.612 0.030 13.071 0.030 13.484 0.030 14.782 0.030 15.398 0.030 16.428 0.030 17.330 0.030 18.828 0.030 19.708 0.030 20.048 0.030 20.752 0.030 22.439 0.030 23.580 0.030 23.882 0.030 24.988 0.030 25.744 0.030 26.456 0.030 27.312 0.030 28.172 0.030 29.686 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: 5 ************************************************************ ** ** ** 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 : 1 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 : 12 1 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 = 800.00 A**3 HIGHER BOUND = 1200.00 A**3 TETRAGONAL SYSTEM ----------------- ITERATION NUMBER AT EACH DICHOTOMY LEVEL : 42 1 0 0 0 0 0 NO SOLUTION HEXAGONAL SYSTEM ---------------- ITERATION NUMBER AT EACH DICHOTOMY LEVEL : 8 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 : 80 3 0 0 0 0 0 NO SOLUTION HEXAGONAL SYSTEM ---------------- ITERATION NUMBER AT EACH DICHOTOMY LEVEL : 17 1 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 : 130 16 0 0 0 0 0 NO SOLUTION HEXAGONAL SYSTEM ---------------- ITERATION NUMBER AT EACH DICHOTOMY LEVEL : 42 3 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 : 160 48 0 0 0 0 0 NO SOLUTION HEXAGONAL SYSTEM ---------------- ITERATION NUMBER AT EACH DICHOTOMY LEVEL : 65 4 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 : 91 13 0 0 0 0 0 NO SOLUTION HEXAGONAL SYSTEM ---------------- ITERATION NUMBER AT EACH DICHOTOMY LEVEL : 43 4 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 : 127 3 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 : 1385 217 7 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 : 2741 1607 79 5 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 : 3395 4290 664 63 20 13 0 NO SOLUTION VOLUME DOMAIN BEING SCANNED : =========================== LOWER BOUND = 1600.00 A**3 HIGHER BOUND = 2000.00 A**3 ITERATION NUMBER AT EACH DICHOTOMY LEVEL : 3527 7711 2316 300 33 9 3 NO SOLUTION VOLUME DOMAIN BEING SCANNED : =========================== LOWER BOUND = 2000.00 A**3 HIGHER BOUND = 2400.00 A**3 O R T H O R H O M B I C S Y S T E M DIRECT PARAMETERS : A= 23.60771 B= 13.45047 C= 7.00808 VOLUME= 2225.31 STANDARD DEVIATIONS : 0.00755 0.00831 0.00356 REFINED ZERO-POINT SHIFT :-0.0344 deg. 2-theta H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. 0 1 0 13.36777 13.38046 -0.01270 6.612 6.606 0.006 3 1 0 6.77305 6.77438 -0.00133 13.071 13.068 0.003 ( 1 2 0) 6.56651 **************** 13.484 0.241 1 1 1 5.99270 5.99635 -0.00365 14.782 14.773 0.009 ( 2 2 0) 5.75432 **************** 15.398 -0.202 4 1 0 5.39578 5.39329 0.00249 16.428 16.436 -0.008 ( 3 2 0) 5.11692 **************** 17.330 0.049 5 0 0 4.71305 4.71299 0.00006 18.828 18.828 0.000 4 0 1 4.50455 4.50652 -0.00197 19.708 19.699 0.009 4 2 0 4.42892 4.42844 0.00047 20.048 20.050 -0.002 4 1 1 4.28023 4.27271 0.00752 20.752 20.789 -0.037 ( 6 0 0) 3.96211 **************** 22.439 0.193 0 3 1 3.77291 3.77129 0.00161 23.580 23.590 -0.010 6 1 0 3.77093 0.00198 23.593 -0.013 1 3 1 3.72588 3.72401 0.00186 23.882 23.894 -0.012 4 3 0 3.56342 3.56532 -0.00190 24.988 24.974 0.014 1 0 2 3.46046 3.46151 -0.00105 25.744 25.736 0.008 7 0 0 3.36893 3.36822 0.00070 26.456 26.462 -0.006 7 1 0 3.26525 3.26722 -0.00197 27.312 27.295 0.017 ( 4 3 1) 3.16750 **************** 28.172 -0.089 4 0 2 3.00931 3.00960 -0.00029 29.686 29.683 0.003 7 2 0 3.01128 -0.00197 29.666 0.020 * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 15 .- LINES CALCULATED = 73 * MEAN ABSOLUTE DISCREPANCIES =0.5135E-04 =0.9519E-02 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.4502E-01 * FIGURES OF MERIT 1.- M( 15) = 14.7 2.- F( 15) = 21.6(0.0095, 73) --------- ITERATION NUMBER AT EACH DICHOTOMY LEVEL : 3128 9670 4515 637 100 38 10 END OF SEARCH FOR ORTHORHOMBIC SOLUTION(S) ------------------------------------------ --- TIME FOR SEARCH DOWN TO ORTHORHOMBIC SYMMETRY: 0.550 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 : 9189 3999 157 5 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 : 60069 242091 126847 12538 825 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= 8.8510 B=16.3952 C= 7.1335 BETA= 93.827 VOLUME=1032.87 STANDARD DEVIATIONS : 0.0043 0.0082 0.0058 0.049 REFINED ZERO-POINT SHIFT : 0.0618 deg. 2-theta REDUCED CELL : A= 7.1335 B=16.3952 C= 8.8510 BETA= 93.827 VOLUME=1032.87 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. ( 0 1 0) 13.36777 **************** 6.612 -1.284 *( 0 1 1) 6.77305 **************** 13.071 0.429* 0 1 1 6.56651 6.55862 0.00788 13.484 13.500 -0.016 ( 1 2 0) 5.99270 **************** 14.782 -0.100 1 0 -1 5.75432 5.75472 -0.00040 15.398 15.397 0.001 0 2 1 5.39578 5.39453 0.00126 16.428 16.432 -0.004 1 0 1 5.38945 0.00633 16.447 -0.019 1 1 1 5.11692 5.12081 -0.00389 17.330 17.317 0.013 1 2 -1 4.71305 4.71274 0.00032 18.828 18.829 -0.001 1 2 1 4.50455 4.50561 -0.00107 19.708 19.703 0.005 2 0 0 4.42892 4.42911 -0.00020 20.048 20.047 0.001 2 1 0 4.28023 4.27626 0.00397 20.752 20.771 -0.019 1 3 -1 3.96211 3.96610 -0.00400 22.439 22.416 0.023 2 1 -1 3.77291 3.77597 -0.00306 23.580 23.561 0.019 1 4 0 3.72588 3.72736 -0.00148 23.882 23.872 0.010 0 0 2 3.56342 3.56746 -0.00405 24.988 24.959 0.029 0 4 1 3.56057 0.00284 25.008 -0.020 2 1 1 3.56662 -0.00320 24.965 0.023 ( 2 3 0) 3.46046 **************** 25.744 0.135 ( 1 0 -2) 3.36893 **************** 26.456 -0.150 1 4 1 3.26525 3.26526 -0.00001 27.312 27.312 0.000 2 3 -1 3.16750 3.16494 0.00256 28.172 28.195 -0.023 1 2 2 3.00931 3.00885 0.00046 29.686 29.691 -0.005 2 4 0 3.01017 -0.00086 29.677 0.009 * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 15 .- LINES CALCULATED = 46 * MEAN ABSOLUTE DISCREPANCIES =0.5937E-04 =0.1074E-01 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.4502E-01 * FIGURES OF MERIT 1.- M( 15) = 20.2 2.- F( 15) = 30.4(0.0107, 46) --------- M O N O C L I N I C S Y S T E M DIRECT PARAMETERS : A=15.8810 B= 7.2223 C= 9.0877 BETA= 94.109 VOLUME=1039.65 STANDARD DEVIATIONS : 0.0067 0.0053 0.0046 0.046 REFINED ZERO-POINT SHIFT :-0.0052 deg. 2-theta REDUCED CELL : A= 9.0877 B= 7.2223 C=15.8810 BETA= 94.109 VOLUME=1039.65 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. ( 1 0 0) 13.36777 **************** 6.612 -1.028 *( 1 1 0) 6.77305 **************** 13.071 0.408* 1 1 0 6.56651 6.56893 -0.00242 13.484 13.479 0.005 ( 2 0 -1) 5.99270 **************** 14.782 -0.463 2 0 1 5.75432 5.76104 -0.00672 15.398 15.380 0.018 1 1 -1 5.39578 5.39546 0.00032 16.428 16.429 -0.001 ( 1 1 1) 5.11692 **************** 17.330 -0.427 3 0 -1 4.71305 4.71035 0.00270 18.828 18.839 -0.011 2 1 1 4.50455 4.50347 0.00107 19.708 19.713 -0.005 3 0 1 4.42892 4.42540 0.00351 20.048 20.064 -0.016 1 0 2 4.28023 4.27593 0.00429 20.752 20.773 -0.021 4 0 0 3.96211 3.95913 0.00298 22.439 22.456 -0.017 3 1 1 3.77291 3.77326 -0.00035 23.580 23.578 0.002 4 0 -1 3.72588 3.72737 -0.00149 23.882 23.872 0.010 3 0 -2 3.56342 3.56695 -0.00353 24.988 24.963 0.025 ( 4 1 0) 3.46046 **************** 25.744 -0.084 2 1 2 3.36893 3.37436 -0.00543 26.456 26.413 0.043 1 2 1 3.26525 3.26382 0.00144 27.312 27.324 -0.012 5 0 0 3.16750 3.16745 0.00005 28.172 28.172 0.000 1 0 -3 3.00931 3.00734 0.00197 29.686 29.706 -0.020 * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 15 .- LINES CALCULATED = 54 * MEAN ABSOLUTE DISCREPANCIES =0.7962E-04 =0.1380E-01 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.4502E-01 * FIGURES OF MERIT 1.- M( 15) = 12.8 2.- F( 15) = 20.1(0.0138, 54) --------- 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= 9.1518 B=12.0302 C= 8.3339 BETA= 98.571 VOLUME= 907.30 STANDARD DEVIATIONS : 0.0055 0.0104 0.0067 0.060 REFINED ZERO-POINT SHIFT :-0.0716 deg. 2-theta REDUCED CELL : A= 8.3339 B=12.0302 C= 9.1518 BETA= 98.571 VOLUME= 907.30 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. ( 0 1 0) 13.36777 **************** 6.612 0.808 0 1 1 6.77305 6.76167 0.01137 13.071 13.093 -0.022 1 0 -1 6.56651 6.56766 -0.00115 13.484 13.482 0.002 0 2 0 5.99270 5.98617 0.00653 14.782 14.798 -0.016 1 1 -1 5.75432 5.76134 -0.00702 15.398 15.379 0.019 ( 1 0 1) 5.39578 **************** 16.428 -0.772 1 1 1 5.11692 5.11950 -0.00258 17.330 17.321 0.009 ( 0 2 1) 4.71305 **************** 18.828 -0.497 2 0 0 4.50455 4.50852 -0.00397 19.708 19.690 0.018 1 2 -1 4.42892 4.43081 -0.00189 20.048 20.039 0.009 ( 2 0 -1) 4.28023 **************** 20.752 0.261 1 0 -2 3.96211 3.96782 -0.00572 22.439 22.406 0.033 1 1 -2 3.77291 3.76761 0.00529 23.580 23.614 -0.034 2 0 1 3.72588 3.72714 -0.00127 23.882 23.874 0.008 2 1 1 3.56342 3.55976 0.00365 24.988 25.014 -0.026 2 2 -1 3.46046 3.45714 0.00332 25.744 25.769 -0.025 ( 0 2 2) 3.36893 **************** 26.456 -0.169 1 3 1 3.26525 3.26860 -0.00334 27.312 27.284 0.028 2 2 1 3.16750 3.16710 0.00040 28.172 28.176 -0.004 3 0 0 3.00931 3.00943 -0.00011 29.686 29.685 0.001 * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 15 .- LINES CALCULATED = 41 * MEAN ABSOLUTE DISCREPANCIES =0.9079E-04 =0.1690E-01 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.4502E-01 * FIGURES OF MERIT 1.- M( 15) = 14.8 2.- F( 15) = 21.6(0.0169, 41) --------- M O N O C L I N I C S Y S T E M DIRECT PARAMETERS : A=10.3817 B=11.9918 C= 7.6343 BETA= 98.904 VOLUME= 938.98 STANDARD DEVIATIONS : 0.0084 0.0083 0.0034 0.051 REFINED ZERO-POINT SHIFT :-0.0189 deg. 2-theta REDUCED CELL : A= 7.6343 B=11.9918 C=10.3817 BETA= 98.904 VOLUME= 938.98 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. ( 0 1 0) 13.36777 **************** 6.612 0.779 *( 1 0 -1) 6.77305 **************** 13.071 0.400* 1 0 -1 6.56651 6.57269 -0.00618 13.484 13.471 0.013 0 2 0 5.99270 5.98829 0.00441 14.782 14.793 -0.011 1 1 -1 5.75432 5.76287 -0.00855 15.398 15.375 0.023 ( 1 2 0) 5.39578 **************** 16.428 0.721 1 1 1 5.11692 5.12162 -0.00470 17.330 17.314 0.016 2 0 0 5.12276 -0.00584 17.310 0.020 2 1 0 4.71305 4.71055 0.00250 18.828 18.838 -0.010 ( 2 0 -1) 4.50455 **************** 19.708 -0.324 1 2 -1 4.42892 4.42833 0.00059 20.048 20.051 -0.003 2 1 -1 4.28023 4.27758 0.00265 20.752 20.765 -0.013 2 0 1 3.96211 3.96180 0.00031 22.439 22.441 -0.002 0 0 2 3.77291 3.76817 0.00474 23.580 23.610 -0.030 1 0 -2 3.72588 3.72856 -0.00269 23.882 23.865 0.017 1 3 0 3.72152 0.00435 23.910 -0.028 1 1 -2 3.56342 3.56032 0.00310 24.988 25.010 -0.022 ( 3 0 0) 3.46046 **************** 25.744 0.338 1 0 2 3.36893 3.37199 -0.00306 26.456 26.432 0.024 1 3 1 3.26525 3.26514 0.00012 27.312 27.313 -0.001 1 2 -2 3.16750 3.16599 0.00151 28.172 28.186 -0.014 2 1 -2 3.17152 -0.00402 28.136 0.036 2 3 -1 3.00931 3.01071 -0.00140 29.686 29.672 0.014 * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 15 .- LINES CALCULATED = 44 * MEAN ABSOLUTE DISCREPANCIES =0.7768E-04 =0.1421E-01 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.4502E-01 * FIGURES OF MERIT 1.- M( 15) = 16.2 2.- F( 15) = 24.0(0.0142, 44) --------- M O N O C L I N I C S Y S T E M DIRECT PARAMETERS : A=21.7189 B= 4.0250 C=10.2001 BETA=100.135 VOLUME= 877.76 STANDARD DEVIATIONS : 0.0114 0.0016 0.0043 0.038 REFINED ZERO-POINT SHIFT : 0.0375 deg. 2-theta REDUCED CELL : A=10.2001 B= 4.0250 C=21.7189 BETA=100.135 VOLUME= 877.76 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. ( 2 0 0) 13.36777 **************** 6.612 1.621 2 0 1 6.77305 6.76920 0.00385 13.071 13.078 -0.007 *( 3 0 -1) 6.56651 **************** 13.484 0.393* *( 3 0 -1) 5.99270 **************** 14.782 -0.905* *( 3 0 1) 5.75432 **************** 15.398 1.036* 3 0 1 5.39578 5.39397 0.00181 16.428 16.434 -0.006 4 0 -1 5.11692 5.11644 0.00048 17.330 17.332 -0.002 1 0 2 4.71305 4.71594 -0.00289 18.828 18.816 0.012 3 0 -2 4.50455 4.50186 0.00269 19.708 19.720 -0.012 ( 4 0 1) 4.42892 **************** 20.048 0.061 2 0 2 4.28023 4.27227 0.00796 20.752 20.791 -0.039 5 0 0 4.28364 -0.00341 20.735 0.017 1 1 0 3.96211 3.96202 0.00009 22.439 22.440 -0.001 2 1 0 3.77291 3.77273 0.00018 23.580 23.581 -0.001 1 1 -1 3.72588 3.72754 -0.00166 23.882 23.871 0.011 6 0 -1 3.56342 3.56673 -0.00331 24.988 24.964 0.024 6 0 0 3.56860 -0.00518 24.951 0.037 2 1 1 3.46046 3.46198 -0.00151 25.744 25.733 0.011 2 0 -3 3.36893 3.37219 -0.00326 26.456 26.430 0.026 3 0 -3 3.26525 3.26250 0.00275 27.312 27.335 -0.023 4 1 -1 3.16750 3.16496 0.00254 28.172 28.195 -0.023 5 0 2 3.00931 3.00845 0.00087 29.686 29.695 -0.009 * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 15 .- LINES CALCULATED = 56 * MEAN ABSOLUTE DISCREPANCIES =0.7345E-04 =0.1225E-01 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.4502E-01 * FIGURES OF MERIT 1.- M( 15) = 13.4 2.- F( 15) = 21.9(0.0123, 56) --------- 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=14.3227 B= 4.5262 C=13.6499 BETA=101.249 VOLUME= 867.89 STANDARD DEVIATIONS : 0.0142 0.0038 0.0140 0.077 REFINED ZERO-POINT SHIFT :-0.0203 deg. 2-theta REDUCED CELL : A=13.6499 B= 4.5262 C=14.3227 BETA=101.249 VOLUME= 867.89 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. 0 0 1 13.36777 13.34659 0.02117 6.612 6.622 -0.010 2 0 -1 6.77305 6.77782 -0.00478 13.071 13.062 0.009 1 0 -2 6.56651 6.55036 0.01615 13.484 13.517 -0.033 *( 2 0 1) 5.99270 **************** 14.782 0.584* 2 0 1 5.75432 5.76605 -0.01173 15.398 15.366 0.032 2 0 -2 5.39578 5.39364 0.00214 16.428 16.435 -0.007 *( 2 0 -2) 5.11692 **************** 17.330 -0.895* 3 0 -1 4.71305 4.71090 0.00216 18.828 18.837 -0.009 1 0 -3 4.50455 4.51020 -0.00565 19.708 19.683 0.025 2 0 2 4.42892 4.42859 0.00033 20.048 20.049 -0.001 0 1 1 4.28023 4.28362 -0.00339 20.752 20.735 0.017 ( 1 1 1) 3.96211 **************** 22.439 -0.370 ( 2 1 -1) 3.77291 **************** 23.580 0.065 1 1 -2 3.72588 3.72239 0.00348 23.882 23.905 -0.023 2 1 1 3.56342 3.55925 0.00416 24.988 25.018 -0.030 4 0 -1 3.56943 -0.00601 24.945 0.043 2 1 -2 3.46046 3.46621 -0.00575 25.744 25.701 0.043 ( 4 0 -2) 3.36893 **************** 26.456 -0.180 3 1 -1 3.26525 3.26314 0.00211 27.312 27.330 -0.018 2 1 2 3.16750 3.16482 0.00268 28.172 28.196 -0.024 1 1 3 3.00931 3.00874 0.00057 29.686 29.692 -0.006 3 0 -4 3.01329 -0.00398 29.646 0.040 * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 15 .- LINES CALCULATED = 54 * MEAN ABSOLUTE DISCREPANCIES =0.9997E-04 =0.1913E-01 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.4502E-01 * FIGURES OF MERIT 1.- M( 15) = 10.2 2.- F( 15) = 14.5(0.0191, 54) --------- M O N O C L I N I C S Y S T E M DIRECT PARAMETERS : A=14.2782 B= 4.8809 C=13.5911 BETA=101.279 VOLUME= 928.88 STANDARD DEVIATIONS : 0.0090 0.0042 0.0077 0.048 REFINED ZERO-POINT SHIFT : 0.0276 deg. 2-theta REDUCED CELL : A=13.5911 B= 4.8809 C=14.2782 BETA=101.279 VOLUME= 928.88 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. 0 0 1 13.36777 13.38413 -0.01637 6.612 6.604 0.008 2 0 -1 6.77305 6.78118 -0.00814 13.071 13.055 0.016 1 0 -2 6.56651 6.54707 0.01944 13.484 13.524 -0.040 *( 2 0 1) 5.99270 **************** 14.782 0.594* 2 0 1 5.75432 5.76250 -0.00818 15.398 15.376 0.022 2 0 -2 5.39578 5.39020 0.00558 16.428 16.445 -0.017 ( 0 1 0) 5.11692 **************** 17.330 0.817 3 0 -1 4.71305 4.70817 0.00489 18.828 18.848 -0.020 1 0 -3 4.50455 4.50210 0.00245 19.708 19.719 -0.011 2 0 2 4.42892 4.42105 0.00786 20.048 20.084 -0.036 1 1 1 4.28023 4.27734 0.00289 20.752 20.766 -0.014 2 1 -1 3.96211 3.96340 -0.00130 22.439 22.432 0.007 *( 2 1 1) 3.77291 **************** 23.580 0.302* 2 1 1 3.72588 3.72589 -0.00002 23.882 23.882 0.000 4 0 -1 3.56342 3.56511 -0.00170 24.988 24.976 0.012 2 0 3 3.46046 3.46142 -0.00096 25.744 25.737 0.007 ( 3 1 0) 3.36893 **************** 26.456 -0.063 2 0 -4 3.26525 3.27015 -0.00490 27.312 27.270 0.042 3 1 1 3.16750 3.16855 -0.00105 28.172 28.162 0.010 3 0 -4 3.00931 3.00674 0.00257 29.686 29.712 -0.026 * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 16 .- LINES CALCULATED = 53 * MEAN ABSOLUTE DISCREPANCIES =0.9140E-04 =0.1800E-01 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.4502E-01 * FIGURES OF MERIT 1.- M( 16) = 11.4 2.- F( 16) = 16.8(0.0180, 53) --------- M O N O C L I N I C S Y S T E M DIRECT PARAMETERS : A=17.8956 B= 4.4344 C=12.3249 BETA=102.671 VOLUME= 954.23 STANDARD DEVIATIONS : 0.0143 0.0032 0.0099 0.059 REFINED ZERO-POINT SHIFT :-0.0456 deg. 2-theta REDUCED CELL : A=12.3249 B= 4.4344 C=17.8956 BETA=102.671 VOLUME= 954.23 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. ( 0 0 1) 13.36777 **************** 6.612 0.785 *( 2 0 1) 6.77305 **************** 13.071 0.755* *( 2 0 1) 6.56651 **************** 13.484 0.342* 0 0 2 5.99270 5.99390 -0.00120 14.782 14.779 0.003 3 0 -1 5.75432 5.74026 0.01406 15.398 15.436 -0.038 *( 1 0 2) 5.39578 **************** 16.428 0.232* *( 1 0 2) 5.11692 **************** 17.330 -0.670* 3 0 -2 4.71305 4.72114 -0.00809 18.828 18.795 0.033 2 0 2 4.50455 4.50059 0.00396 19.708 19.725 -0.017 0 1 0 4.42892 4.42437 0.00455 20.048 20.069 -0.021 1 1 0 4.28023 4.28853 -0.00830 20.752 20.711 0.041 4 0 -2 3.96211 3.96252 -0.00041 22.439 22.437 0.002 3 0 2 3.77291 3.77985 -0.00694 23.580 23.536 0.044 1 0 3 3.72588 3.72513 0.00074 23.882 23.887 -0.005 0 1 2 3.56342 3.56230 0.00112 24.988 24.996 -0.008 5 0 -1 3.56326 0.00016 24.989 -0.001 2 1 -2 3.46046 3.45913 0.00134 25.744 25.754 -0.010 2 0 3 3.36893 3.36715 0.00177 26.456 26.470 -0.014 3 1 1 3.26525 3.26387 0.00138 27.312 27.324 -0.012 5 0 1 3.16750 3.16719 0.00031 28.172 28.175 -0.003 1 1 -3 3.00931 3.00907 0.00024 29.686 29.688 -0.002 * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 15 .- LINES CALCULATED = 56 * MEAN ABSOLUTE DISCREPANCIES =0.8643E-04 =0.1639E-01 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.4502E-01 * FIGURES OF MERIT 1.- M( 15) = 11.4 2.- F( 15) = 16.3(0.0164, 56) --------- M O N O C L I N I C S Y S T E M DIRECT PARAMETERS : A=21.7552 B= 4.0241 C=10.1988 BETA=100.124 VOLUME= 878.94 STANDARD DEVIATIONS : 0.0193 0.0019 0.0052 0.047 REFINED ZERO-POINT SHIFT : 0.0371 deg. 2-theta REDUCED CELL : A=10.1988 B= 4.0241 C=21.7552 BETA=100.124 VOLUME= 878.94 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. ( 2 0 0) 13.36777 **************** 6.612 1.608 2 0 1 6.77305 6.77470 -0.00165 13.071 13.068 0.003 *( 3 0 -1) 6.56651 **************** 13.484 0.379* *( 3 0 -1) 5.99270 **************** 14.782 -0.919* *( 3 0 1) 5.75432 **************** 15.398 1.017* 3 0 1 5.39578 5.40000 -0.00421 16.428 16.415 0.013 4 0 -1 5.11692 5.12301 -0.00609 17.330 17.309 0.021 1 0 2 4.71305 4.71633 -0.00328 18.828 18.815 0.013 3 0 -2 4.50455 4.50330 0.00125 19.708 19.714 -0.006 4 0 1 4.42892 4.42127 0.00765 20.048 20.083 -0.035 2 0 2 4.28023 4.27376 0.00647 20.752 20.784 -0.032 1 1 0 3.96211 3.96131 0.00080 22.439 22.444 -0.005 2 1 0 3.77291 3.77271 0.00020 23.580 23.581 -0.001 1 1 -1 3.72588 3.72678 -0.00090 23.882 23.876 0.006 ( 6 0 -1) 3.56342 **************** 24.988 -0.062 2 1 1 3.46046 3.46210 -0.00164 25.744 25.732 0.012 2 0 -3 3.36893 3.37190 -0.00297 26.456 26.432 0.024 3 0 -3 3.26525 3.26266 0.00260 27.312 27.334 -0.022 4 1 -1 3.16750 3.16605 0.00145 28.172 28.185 -0.013 5 0 2 3.00931 3.01144 -0.00213 29.686 29.665 0.021 * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 15 .- LINES CALCULATED = 57 * MEAN ABSOLUTE DISCREPANCIES =0.8574E-04 =0.1514E-01 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.4502E-01 * FIGURES OF MERIT 1.- M( 15) = 11.3 2.- F( 15) = 17.4(0.0151, 57) --------- 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=10.9947 B=12.0203 C= 7.0482 BETA=105.415 VOLUME= 897.98 STANDARD DEVIATIONS : 0.0180 0.0158 0.0049 0.081 REFINED ZERO-POINT SHIFT :-0.0295 deg. 2-theta REDUCED CELL : A= 7.0482 B=12.0203 C=10.9947 BETA=105.415 VOLUME= 897.98 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. ( 0 1 0) 13.36777 **************** 6.612 0.772 0 0 1 6.77305 6.77938 -0.00634 13.071 13.059 0.012 1 0 -1 6.56651 6.55387 0.01264 13.484 13.510 -0.026 0 2 0 5.99270 5.99824 -0.00554 14.782 14.768 0.014 1 1 -1 5.75432 5.75283 0.00149 15.398 15.402 -0.004 ( 2 0 0) 5.39578 **************** 16.428 0.330 1 0 1 5.11692 5.12505 -0.00813 17.330 17.302 0.028 1 1 1 4.71305 4.71385 -0.00080 18.828 18.825 0.003 0 2 1 4.50455 4.49510 0.00945 19.708 19.750 -0.042 1 2 -1 4.42892 4.42754 0.00138 20.048 20.054 -0.006 *( 1 2 -1) 4.28023 **************** 20.752 -0.698* 2 2 0 3.96211 3.96982 -0.00771 22.439 22.395 0.044 2 2 -1 3.77291 3.76997 0.00293 23.580 23.599 -0.019 2 0 1 3.72588 3.72151 0.00436 23.882 23.910 -0.028 ( 2 1 1) 3.56342 **************** 24.988 0.061 ( 0 3 1) 3.46046 **************** 25.744 0.098 1 1 -2 3.36893 3.37305 -0.00412 26.456 26.423 0.033 0 1 2 3.26525 3.26580 -0.00054 27.312 27.307 0.005 2 1 -2 3.16750 3.16472 0.00278 28.172 28.197 -0.025 2 2 1 3.16359 0.00391 28.208 -0.036 1 0 2 3.00931 3.00801 0.00131 29.686 29.699 -0.013 * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 15 .- LINES CALCULATED = 44 * MEAN ABSOLUTE DISCREPANCIES =0.1077E-03 =0.2016E-01 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.4502E-01 * FIGURES OF MERIT 1.- M( 15) = 11.6 2.- F( 15) = 16.9(0.0202, 44) --------- 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=11.3725 B=11.9660 C= 7.0463 BETA=111.106 VOLUME= 894.56 STANDARD DEVIATIONS : 0.0156 0.0125 0.0044 0.075 REFINED ZERO-POINT SHIFT :-0.0124 deg. 2-theta REDUCED CELL : A= 7.0463 B=11.9660 C=11.0124 BETA=105.545 VOLUME= 894.56 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. ( 0 1 0) 13.36777 **************** 6.612 0.788 1 0 -1 6.77305 6.78219 -0.00914 13.071 13.053 0.018 0 0 1 6.56651 6.56766 -0.00115 13.484 13.482 0.002 0 2 0 5.99270 5.97801 0.01469 14.782 14.819 -0.037 0 1 1 5.75432 5.75689 -0.00257 15.398 15.391 0.007 ( 2 0 0) 5.39578 **************** 16.428 0.296 2 0 -1 5.11692 5.12459 -0.00767 17.330 17.304 0.026 2 1 -1 4.71305 4.71053 0.00253 18.828 18.838 -0.010 1 1 1 4.50455 4.49938 0.00517 19.708 19.731 -0.023 0 2 1 4.42892 4.42203 0.00689 20.048 20.080 -0.032 *( 0 2 1) 4.28023 **************** 20.752 -0.672* 2 2 0 3.96211 3.96711 -0.00500 22.439 22.410 0.029 1 2 1 3.77291 3.76997 0.00294 23.580 23.599 -0.019 1 3 0 3.72588 3.73162 -0.00574 23.882 23.845 0.037 3 0 -1 3.72183 0.00404 23.908 -0.026 ( 3 1 -1) 3.56342 **************** 24.988 0.069 ( 1 3 -1) 3.46046 **************** 25.744 0.176 1 1 -2 3.36893 3.37366 -0.00473 26.456 26.418 0.038 2 1 -2 3.26525 3.26401 0.00124 27.312 27.323 -0.011 0 1 2 3.16750 3.16807 -0.00057 28.172 28.167 0.005 3 0 -2 3.00931 3.00620 0.00312 29.686 29.718 -0.031 * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 15 .- LINES CALCULATED = 44 * MEAN ABSOLUTE DISCREPANCIES =0.1117E-03 =0.2086E-01 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.4502E-01 * FIGURES OF MERIT 1.- M( 15) = 11.2 2.- F( 15) = 16.3(0.0209, 44) --------- M O N O C L I N I C S Y S T E M DIRECT PARAMETERS : A=22.2510 B= 6.0325 C= 7.1881 BETA=113.274 VOLUME= 886.35 STANDARD DEVIATIONS : 0.0164 0.0065 0.0045 0.084 REFINED ZERO-POINT SHIFT :-0.0802 deg. 2-theta REDUCED CELL : A= 7.1881 B= 6.0325 C=20.5033 BETA= 94.486 VOLUME= 886.35 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. ( 2 0 0) 13.36777 **************** 6.612 2.120 3 0 0 6.77305 6.77188 0.00116 13.071 13.073 -0.002 0 0 1 6.56651 6.56417 0.00234 13.484 13.489 -0.005 0 1 0 5.99270 5.99994 -0.00724 14.782 14.764 0.018 1 1 0 5.75432 5.75586 -0.00154 15.398 15.394 0.004 ( 1 0 1) 5.39578 **************** 16.428 -0.700 4 0 -1 5.11692 5.11916 -0.00223 17.330 17.322 0.008 ( 2 0 1) 4.71305 **************** 18.828 -0.090 3 1 0 4.50455 4.49846 0.00609 19.708 19.735 -0.027 0 1 1 4.42892 4.43610 -0.00719 20.048 20.015 0.033 3 1 -1 4.28023 4.27152 0.00871 20.752 20.795 -0.043 ( 3 0 1) 3.96211 **************** 22.439 -0.218 *( 2 1 1) 3.77291 **************** 23.580 0.325* 2 1 1 3.72588 3.72231 0.00357 23.882 23.905 -0.023 3 0 -2 3.56342 3.56585 -0.00243 24.988 24.971 0.017 4 0 -2 3.46046 3.45641 0.00405 25.744 25.775 -0.031 5 1 0 3.36893 3.37412 -0.00519 26.456 26.415 0.041 5 0 -2 3.26525 3.26924 -0.00399 27.312 27.278 0.034 7 0 -1 3.16750 3.16570 0.00180 28.172 28.188 -0.016 0 2 0 3.00931 3.00830 0.00101 29.686 29.696 -0.010 1 1 -2 3.00852 0.00079 29.694 -0.008 * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 15 .- LINES CALCULATED = 46 * MEAN ABSOLUTE DISCREPANCIES =0.1183E-03 =0.2069E-01 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.4502E-01 * FIGURES OF MERIT 1.- M( 15) = 10.1 2.- F( 15) = 15.8(0.0207, 46) --------- ANGLE RANGE SCANNED : BETA MIN=115.000 Deg. BETA MAX=120.000 Deg. M O N O C L I N I C S Y S T E M DIRECT PARAMETERS : A=15.0092 B= 9.4656 C= 7.2966 BETA=115.430 VOLUME= 936.19 STANDARD DEVIATIONS : 0.0100 0.0071 0.0047 0.068 REFINED ZERO-POINT SHIFT :-0.0409 deg. 2-theta REDUCED CELL : A= 7.2966 B= 9.4656 C=13.5816 BETA= 93.595 VOLUME= 936.19 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. ( 1 0 0) 13.36777 **************** 6.612 -0.050 2 0 0 6.77305 6.75638 0.01666 13.071 13.103 -0.032 0 0 1 6.56651 6.56973 -0.00322 13.484 13.477 0.007 ( 2 0 -1) 5.99270 **************** 14.782 -0.579 1 1 -1 5.75432 5.75653 -0.00220 15.398 15.392 0.006 0 1 1 5.39578 5.39478 0.00100 16.428 16.431 -0.003 1 0 1 5.11692 5.11207 0.00485 17.330 17.347 -0.017 0 2 0 4.71305 4.72256 -0.00951 18.828 18.790 0.038 1 1 1 4.50455 4.49692 0.00763 19.708 19.742 -0.034 3 0 0 4.50901 -0.00446 19.688 0.020 ( 1 2 0) 4.42892 **************** 20.048 -0.137 3 1 -1 4.28023 4.28189 -0.00166 20.752 20.744 0.008 1 2 -1 3.96211 3.96120 0.00091 22.439 22.444 -0.005 2 2 -1 3.77291 3.76743 0.00548 23.580 23.615 -0.035 4 0 -1 3.72588 3.72952 -0.00365 23.882 23.858 0.024 1 0 -2 3.56342 3.56728 -0.00386 24.988 24.960 0.028 3 0 -2 3.46046 3.45709 0.00337 25.744 25.770 -0.026 3 2 -1 3.36893 3.36947 -0.00054 26.456 26.452 0.004 3 2 0 3.26525 3.26331 0.00194 27.312 27.329 -0.017 ( 0 3 0) 3.16750 **************** 28.172 0.153 ( 5 0 -1) 3.00931 **************** 29.686 0.123 * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 15 .- LINES CALCULATED = 37 * MEAN ABSOLUTE DISCREPANCIES =0.9384E-04 =0.1789E-01 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.4502E-01 * FIGURES OF MERIT 1.- M( 15) = 13.5 2.- F( 15) = 22.7(0.0179, 37) --------- M O N O C L I N I C S Y S T E M DIRECT PARAMETERS : A=19.6969 B= 4.8787 C=10.3471 BETA=119.523 VOLUME= 865.20 STANDARD DEVIATIONS : 0.0164 0.0030 0.0051 0.046 REFINED ZERO-POINT SHIFT : 0.0993 deg. 2-theta REDUCED CELL : A=10.3471 B= 4.8787 C=17.1514 BETA= 92.142 VOLUME= 865.20 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. ( 1 0 0) 13.36777 **************** 6.612 -1.555 1 0 1 6.77305 6.77358 -0.00054 13.071 13.070 0.001 ( 3 0 -1) 6.56651 **************** 13.484 0.081 *( 3 0 0) 5.99270 **************** 14.782 0.628* 3 0 0 5.75432 5.74973 0.00459 15.398 15.410 -0.012 ( 2 0 -2) 5.39578 **************** 16.428 0.624 2 0 1 5.11692 5.11049 0.00643 17.330 17.352 -0.022 1 1 0 4.71305 4.71683 -0.00378 18.828 18.813 0.015 ( 0 0 2) 4.50455 **************** 19.708 -0.087 1 1 -1 4.42892 4.43386 -0.00495 20.048 20.025 0.023 2 1 -1 4.28023 4.27666 0.00357 20.752 20.770 -0.018 1 1 1 3.96211 3.96578 -0.00368 22.439 22.418 0.021 5 0 -2 3.77291 3.77969 -0.00678 23.580 23.537 0.043 3 1 0 3.72588 3.72523 0.00064 23.882 23.886 -0.004 2 1 -2 3.56342 3.56212 0.00130 24.988 24.997 -0.009 3 0 -3 3.46046 3.45969 0.00077 25.744 25.750 -0.006 2 0 2 3.36893 3.37378 -0.00485 26.456 26.417 0.039 4 0 -3 3.36719 0.00173 26.470 -0.014 4 1 -2 3.26525 3.26059 0.00466 27.312 27.352 -0.040 5 0 -3 3.16750 3.16801 -0.00051 28.172 28.167 0.005 0 0 3 3.00931 3.01103 -0.00172 29.686 29.669 0.017 * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 15 .- LINES CALCULATED = 50 * MEAN ABSOLUTE DISCREPANCIES =0.9540E-04 =0.1664E-01 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.4502E-01 * FIGURES OF MERIT 1.- M( 15) = 11.6 2.- F( 15) = 18.0(0.0166, 50) --------- 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=16.5111 B= 4.5005 C=13.9802 BETA=124.949 VOLUME= 851.50 STANDARD DEVIATIONS : 0.0096 0.0024 0.0121 0.044 REFINED ZERO-POINT SHIFT : 0.0442 deg. 2-theta REDUCED CELL : A=13.9802 B= 4.5005 C=14.2689 BETA=108.476 VOLUME= 851.50 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. 1 0 -1 13.36777 13.34810 0.01966 6.612 6.622 -0.010 2 0 0 6.77305 6.78959 -0.01654 13.071 13.039 0.032 ( 2 0 -2) 6.56651 **************** 13.484 -0.174 *( 0 0 2) 5.99270 **************** 14.782 0.639* 0 0 2 5.75432 5.74585 0.00847 15.398 15.421 -0.023 3 0 -1 5.39578 5.39109 0.00470 16.428 16.442 -0.014 ( 3 0 -2) 5.11692 **************** 17.330 -0.724 ( 2 0 -3) 4.71305 **************** 18.828 0.173 0 1 0 4.50455 4.51051 -0.00596 19.708 19.682 0.026 3 0 -3 4.42892 4.42953 -0.00062 20.048 20.045 0.003 1 1 0 4.28023 4.27955 0.00068 20.752 20.755 -0.003 2 1 -1 3.96211 3.95894 0.00317 22.439 22.457 -0.018 1 1 -2 3.77291 3.77268 0.00022 23.580 23.581 -0.001 2 1 -2 3.72588 3.73041 -0.00454 23.882 23.853 0.029 3 0 1 3.56342 3.56590 -0.00248 24.988 24.970 0.018 3 1 -1 3.46046 3.45691 0.00355 25.744 25.771 -0.027 ( 4 0 0) 3.36893 **************** 26.456 -0.159 5 0 -3 3.26525 3.26299 0.00226 27.312 27.331 -0.019 1 1 2 3.16750 3.16604 0.00146 28.172 28.185 -0.013 5 0 -4 3.00931 3.01143 -0.00212 29.686 29.665 0.021 * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 15 .- LINES CALCULATED = 52 * MEAN ABSOLUTE DISCREPANCIES =0.9182E-04 =0.1727E-01 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.4502E-01 * FIGURES OF MERIT 1.- M( 15) = 11.6 2.- F( 15) = 16.7(0.0173, 52) --------- ITERATION NUMBER AT EACH DICHOTOMY LEVEL : 35683 260319 331638 73294 10230 1493 546 END OF SEARCH FOR MONOCLINIC SOLUTIONS -------------------------------------- --- T O T A L CALCULATION TIME : 65.760 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.