ICDD 46-1964 Indexing Benchmark C-2 20 2 0 0 0 0 1 0 20. 20. 20. 800. 1200. 90. 120. 1.5418 0. 0. 0. 0.05 0. -8 -0.10 1 6.690 9.417 10.849 13.135 13.601 14.757 15.492 16.463 17.419 18.925 19.730 20.131 20.841 21.722 22.508 23.224 23.614 23.979 25.085 25.650 1 -------------------------------------------------------------------- | ICDD 46-1964 Indexing Benchmark C-2 | -------------------------------------------------------------------- INPUT DATA ********** EXPERIMENTAL EXPERIMENTAL 2-THETA ERROR 6.690 0.050 9.417 0.050 10.849 0.050 13.135 0.050 13.601 0.050 14.757 0.050 15.492 0.050 16.463 0.050 17.419 0.050 18.925 0.050 19.730 0.050 20.131 0.050 20.841 0.050 21.722 0.050 22.508 0.050 23.224 0.050 23.614 0.050 23.979 0.050 25.085 0.050 25.650 0.050 ****************************************** ------- PARAMETER LIMITS -------- -------- VOLUME LIMITS --------- | | | | | A MAXIMUM = 20.00 A | | | | B MAXIMUM = 20.00 A | | VOLUME MINIMUM = 800.00 A**3 | | C MAXIMUM = 20.00 A | | | | BETA MINIMUM = 90.00 Deg. | | VOLUME MAXIMUM = 1200.00 A**3 | | BETA MAXIMUM = 120.00 Deg. | | | | | | | ----------------------------------- ---------------------------------- WAVELENGTH = 1.541800 A LOWER FIGURE OF MERIT REQUIRED FOR PRINTED SOLUTION(S) : M( 20) = 10.0 MAXIMUM NUMBER OF ACCEPTED UNINDEXED LINES AMONG THE FIRST 20 INPUT LINES: (-) 8 ************************************************************ ** ** ** ATTENTION : VOS DONNEES SONT-ELLES IRREPROCHABLES ? ** ** WARNING : ARE YOUR DATA IRREPROACHABLE ? ** ** ** ************************************************************ ======================================================================= >>>> SEARCH OF SOLUTIONS WITH A ZERO ERROR ON INPUT DATA = -.100 Deg. 2Theta >>>> Search No. 1 (1/1) ======================================================================= SEARCH OF MONOCLINIC SOLUTION(S) ******************************** SEARCH OF MONOCLINIC SOLUTION(S) WITHIN THE LIMITS ON LINEAR PARAMETERS *********************************************************************** (SLIGHT TOLERANCE ACCEPTED): AMAX= 20.000 BMAX= 20.000 CMAX= 20.000 VOLUME DOMAIN BEING SCANNED : =========================== LOWER BOUND = 800.00 A**3 HIGHER BOUND = 1200.00 A**3 ANGLE RANGE SCANNED : BETA MIN= 90.000 Deg. BETA MAX= 95.000 Deg. ANGLE RANGE SCANNED : BETA MIN= 95.000 Deg. BETA MAX=100.000 Deg. ANGLE RANGE SCANNED : BETA MIN=100.000 Deg. BETA MAX=105.000 Deg. ANGLE RANGE SCANNED : BETA MIN=105.000 Deg. BETA MAX=110.000 Deg. ANGLE RANGE SCANNED : BETA MIN=110.000 Deg. BETA MAX=115.000 Deg. ANGLE RANGE SCANNED : BETA MIN=115.000 Deg. BETA MAX=120.000 Deg. ITERATION NUMBER AT EACH DICHOTOMY LEVEL : 126 7 0 0 0 0 0 ANGLE RANGE SCANNED : BETA MIN= 90.000 Deg. BETA MAX= 95.000 Deg. ANGLE RANGE SCANNED : BETA MIN= 95.000 Deg. BETA MAX=100.000 Deg. ANGLE RANGE SCANNED : BETA MIN=100.000 Deg. BETA MAX=105.000 Deg. ANGLE RANGE SCANNED : BETA MIN=105.000 Deg. BETA MAX=110.000 Deg. ANGLE RANGE SCANNED : BETA MIN=110.000 Deg. BETA MAX=115.000 Deg. ANGLE RANGE SCANNED : BETA MIN=115.000 Deg. BETA MAX=120.000 Deg. ITERATION NUMBER AT EACH DICHOTOMY LEVEL : 1565 607 28 1 0 0 0 ANGLE RANGE SCANNED : BETA MIN= 90.000 Deg. BETA MAX= 95.000 Deg. ANGLE RANGE SCANNED : BETA MIN= 95.000 Deg. BETA MAX=100.000 Deg. ANGLE RANGE SCANNED : BETA MIN=100.000 Deg. BETA MAX=105.000 Deg. ANGLE RANGE SCANNED : BETA MIN=105.000 Deg. BETA MAX=110.000 Deg. ANGLE RANGE SCANNED : BETA MIN=110.000 Deg. BETA MAX=115.000 Deg. ANGLE RANGE SCANNED : BETA MIN=115.000 Deg. BETA MAX=120.000 Deg. ITERATION NUMBER AT EACH DICHOTOMY LEVEL : 6815 5154 809 42 18 13 60 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= 8.8752 B=16.4103 C= 7.1434 BETA= 93.764 VOLUME=1038.15 STANDARD DEVIATIONS : 0.0059 0.0103 0.0049 0.068 REFINED ZERO-POINT SHIFT : 0.0433 deg. 2-theta REDUCED CELL : A= 7.1434 B=16.4103 C= 8.8752 BETA= 93.764 VOLUME=1038.15 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. ( 0 1 0) 13.41234 **************** 6.590 -1.248 ( 1 0 0) 9.49190 **************** 9.317 0.627 0 2 0 8.23038 8.23812 -0.00775 10.749 10.739 0.010 *( 0 1 1) 6.79167 **************** 13.035 0.465* 0 1 1 6.55828 6.55874 -0.00046 13.501 13.500 0.001 1 2 0 6.04353 6.03653 0.00699 14.657 14.674 -0.017 1 0 -1 5.75655 5.75592 0.00063 15.392 15.394 -0.002 1 0 1 5.41707 5.39697 0.02010 16.363 16.424 -0.061 1 1 -1 5.43229 -0.01522 16.317 0.046 1 1 1 5.12015 5.12745 -0.00730 17.319 17.294 0.025 1 2 -1 4.71380 4.71402 -0.00022 18.825 18.824 0.001 1 2 1 4.52227 4.51059 0.01168 19.630 19.681 -0.051 2 0 0 4.43264 4.43749 -0.00485 20.031 20.009 0.022 2 1 0 4.28248 4.28394 -0.00146 20.741 20.734 0.007 0 4 0 4.10993 4.11069 -0.00076 21.622 21.618 0.004 1 3 -1 3.96752 3.96744 0.00008 22.408 22.408 0.000 1 3 1 3.84626 3.84382 0.00245 23.124 23.139 -0.015 2 1 -1 3.78335 3.78010 0.00325 23.514 23.534 -0.020 1 4 0 3.72634 3.72920 -0.00286 23.879 23.860 0.019 0 0 2 3.56384 3.57008 -0.00625 24.985 24.941 0.044 0 4 1 3.56175 0.00209 25.000 -0.015 0 1 2 3.48629 3.48861 -0.00232 25.550 25.533 0.017 * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 17 .- LINES CALCULATED = 32 * MEAN ABSOLUTE DISCREPANCIES =0.7936E-04 =0.1606E-01 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.6500E-01 * FIGURES OF MERIT 1.- M( 17) = 16.2 2.- F( 17) = 33.1(0.0161, 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 : 10855 14068 3973 542 74 86 6 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=13.7302 B= 6.5811 C=11.6828 BETA= 98.471 VOLUME=1044.14 STANDARD DEVIATIONS : 0.0164 0.0094 0.0156 0.120 REFINED ZERO-POINT SHIFT :-0.0220 deg. 2-theta REDUCED CELL : A=11.6828 B= 6.5811 C=13.7302 BETA= 98.471 VOLUME=1044.14 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. 1 0 0 13.41234 13.53467 -0.12232 6.590 6.530 0.060 1 0 -1 9.49190 9.49754 -0.00564 9.317 9.311 0.006 1 0 1 8.23038 8.20630 0.02408 10.749 10.781 -0.032 2 0 0 6.79167 6.77880 0.01287 13.035 13.060 -0.025 0 1 0 6.55828 6.57042 -0.01213 13.501 13.476 0.025 ( 1 1 0) 6.04353 **************** 14.657 0.324 0 0 2 5.75655 5.76945 -0.01290 15.392 15.357 0.035 1 1 -1 5.41707 5.40629 0.01078 16.363 16.396 -0.033 1 1 1 5.12015 5.13167 -0.01152 17.319 17.280 0.039 2 1 0 4.71380 4.72025 -0.00646 18.825 18.799 0.026 2 1 -1 4.52227 4.53516 -0.01289 19.630 19.574 0.056 3 0 0 4.52177 0.00050 19.632 -0.002 3 0 -1 4.43264 4.43823 -0.00559 20.031 20.006 0.025 1 1 -2 4.28248 4.27072 0.01175 20.741 20.799 -0.058 2 0 2 4.10993 4.10738 0.00255 21.622 21.636 -0.014 ( 1 1 2) 3.96752 **************** 22.408 -0.212 0 0 3 3.84626 3.84817 -0.00190 23.124 23.112 0.012 1 0 -3 3.85418 -0.00791 23.076 0.048 2 1 -2 3.85326 -0.00700 23.081 0.043 3 0 -2 3.84563 0.00063 23.128 -0.004 *( 3 1 0) 3.78335 **************** 23.514 0.365* 3 1 0 3.72634 3.72628 0.00006 23.879 23.879 0.000 1 0 3 3.56384 3.56703 -0.00319 24.985 24.962 0.023 2 1 2 3.48629 3.48401 0.00229 25.550 25.567 -0.017 * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 17 .- LINES CALCULATED = 35 * MEAN ABSOLUTE DISCREPANCIES =0.1012E-03 =0.2484E-01 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.6500E-01 * FIGURES OF MERIT 1.- M( 17) = 11.6 2.- F( 17) = 19.6(0.0248, 35) --------- 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 : 20052 39892 14076 2501 709 200 249 ANGLE RANGE SCANNED : BETA MIN= 90.000 Deg. BETA MAX= 95.000 Deg. M O N O C L I N I C S Y S T E M DIRECT PARAMETERS : A=13.6633 B= 6.5740 C= 9.7304 BETA= 95.055 VOLUME= 870.60 STANDARD DEVIATIONS : 0.0084 0.0061 0.0071 0.057 REFINED ZERO-POINT SHIFT :-0.0548 deg. 2-theta REDUCED CELL : A= 9.7304 B= 6.5740 C=13.6633 BETA= 95.055 VOLUME= 870.60 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. 1 0 0 13.41234 13.49640 -0.08406 6.590 6.549 0.041 ( 0 0 1) 9.49190 **************** 9.317 -0.139 1 0 -1 8.23038 8.20407 0.02630 10.749 10.784 -0.035 2 0 0 6.79167 6.77665 0.01502 13.035 13.064 -0.029 0 1 0 6.55828 6.54746 0.01082 13.501 13.523 -0.022 ( 1 1 0) 6.04353 **************** 14.657 0.363 ( 2 0 -1) 5.75655 **************** 15.392 -0.102 0 1 1 5.41707 5.42251 -0.00544 16.363 16.346 0.017 1 1 -1 5.12015 5.12416 -0.00401 17.319 17.305 0.014 2 1 0 4.71380 4.71445 -0.00065 18.825 18.822 0.003 3 0 0 4.52227 4.52416 -0.00189 19.630 19.622 0.008 1 0 2 4.43264 4.43142 0.00121 20.031 20.037 -0.006 ( 3 0 -1) 4.28248 **************** 20.741 0.188 2 0 -2 4.10993 4.11259 -0.00266 21.622 21.608 0.014 3 0 1 3.96752 3.96698 0.00054 22.408 22.411 -0.003 ( 1 1 -2) 3.84626 **************** 23.124 0.201 2 0 2 3.78335 3.78410 -0.00075 23.514 23.509 0.005 3 1 0 3.72634 3.72546 0.00088 23.879 23.885 -0.006 3 1 -1 3.56384 3.56456 -0.00072 24.985 24.980 0.005 2 1 -2 3.48629 3.48547 0.00082 25.550 25.556 -0.006 * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 15 .- LINES CALCULATED = 29 * MEAN ABSOLUTE DISCREPANCIES =0.5149E-04 =0.1418E-01 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.6500E-01 * FIGURES OF MERIT 1.- M( 15) = 27.5 2.- F( 15) = 36.5(0.0142, 29) --------- 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= 9.6216 B=10.8592 C= 8.3839 BETA= 99.305 VOLUME= 864.45 STANDARD DEVIATIONS : 0.0128 0.0152 0.0133 0.113 REFINED ZERO-POINT SHIFT :-0.0255 deg. 2-theta REDUCED CELL : A= 8.3839 B=10.8592 C= 9.6216 BETA= 99.305 VOLUME= 864.45 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. ( 0 1 0) 13.41234 **************** 6.590 1.577 1 0 0 9.49190 9.46917 0.02273 9.317 9.339 -0.022 0 0 1 8.23038 8.25393 -0.02355 10.749 10.718 0.031 1 0 -1 6.79167 6.79336 -0.00169 13.035 13.032 0.003 0 1 1 6.55828 6.56869 -0.01041 13.501 13.480 0.021 ( 1 0 1) 6.04353 **************** 14.657 0.668 1 1 -1 5.75655 5.75782 -0.00127 15.392 15.389 0.003 0 2 0 5.41707 5.42119 -0.00412 16.363 16.350 0.013 1 1 1 5.12015 5.10249 0.01766 17.319 17.379 -0.060 1 2 0 4.71380 4.70707 0.00673 18.825 18.852 -0.027 0 2 1 4.52227 4.53353 -0.01126 19.630 19.581 0.049 2 0 -1 4.43264 4.43366 -0.00102 20.031 20.026 0.005 ( 1 2 -1) 4.28248 **************** 20.741 0.213 2 1 -1 4.10993 4.10437 0.00556 21.622 21.652 -0.030 1 2 1 3.96752 3.95653 0.01099 22.408 22.471 -0.063 2 0 1 3.84626 3.85310 -0.00684 23.124 23.082 0.042 1 1 -2 3.78335 3.78170 0.00165 23.514 23.524 -0.010 *( 1 1 -2) 3.72634 **************** 23.879 -0.355* 2 2 0 3.56384 3.57038 -0.00654 24.985 24.938 0.047 *( 2 2 0) 3.48629 **************** 25.550 -0.612* * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 15 .- LINES CALCULATED = 27 * MEAN ABSOLUTE DISCREPANCIES =0.1366E-03 =0.2843E-01 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.6500E-01 * FIGURES OF MERIT 1.- M( 15) = 10.7 2.- F( 15) = 19.5(0.0284, 27) --------- M O N O C L I N I C S Y S T E M DIRECT PARAMETERS : A=11.6122 B= 8.2209 C= 8.9574 BETA= 98.381 VOLUME= 845.97 STANDARD DEVIATIONS : 0.0136 0.0063 0.0075 0.083 REFINED ZERO-POINT SHIFT : 0.0042 deg. 2-theta REDUCED CELL : A= 8.9574 B= 8.2209 C=11.6122 BETA= 98.381 VOLUME= 845.97 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. ( 1 0 0) 13.41234 **************** 6.590 1.101 ( 0 0 1) 9.49190 **************** 9.317 0.660 0 1 0 8.23038 8.22405 0.00633 10.749 10.757 -0.008 ( 1 1 0) 6.79167 **************** 13.035 0.204 1 0 1 6.55828 6.57103 -0.01275 13.501 13.475 0.026 0 1 1 6.04353 6.02859 0.01494 14.657 14.694 -0.037 2 0 0 5.75655 5.74565 0.01090 15.392 15.421 -0.029 ( 1 1 -1) 5.41707 **************** 16.363 -0.453 1 1 1 5.12015 5.13310 -0.01295 17.319 17.275 0.044 2 1 0 4.71380 4.70961 0.00419 18.825 18.842 -0.017 2 0 1 4.52227 4.52922 -0.00695 19.630 19.600 0.030 0 0 2 4.43264 4.43181 0.00083 20.031 20.035 -0.004 ( 1 0 -2) 4.28248 **************** 20.741 -0.342 0 2 0 4.10993 4.11122 -0.00128 21.622 21.615 0.007 2 1 1 3.96752 3.96708 0.00043 22.408 22.410 -0.002 1 1 -2 3.84626 3.84734 -0.00108 23.124 23.117 0.007 2 0 -2 3.78335 3.78599 -0.00264 23.514 23.497 0.017 0 2 1 3.72634 3.72948 -0.00314 23.879 23.859 0.020 3 0 -1 3.71873 0.00760 23.929 -0.050 1 1 2 3.56384 3.55763 0.00621 24.985 25.029 -0.044 1 2 1 3.48629 3.48505 0.00124 25.550 25.559 -0.009 * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 15 .- LINES CALCULATED = 29 * MEAN ABSOLUTE DISCREPANCIES =0.9638E-04 =0.2014E-01 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.6500E-01 * FIGURES OF MERIT 1.- M( 15) = 14.7 2.- F( 15) = 25.7(0.0201, 29) --------- M O N O C L I N I C S Y S T E M DIRECT PARAMETERS : A=11.7330 B= 8.2201 C= 9.1025 BETA= 99.745 VOLUME= 865.24 STANDARD DEVIATIONS : 0.0100 0.0090 0.0223 0.153 REFINED ZERO-POINT SHIFT :-0.0266 deg. 2-theta REDUCED CELL : A= 9.1025 B= 8.2201 C=11.7330 BETA= 99.745 VOLUME= 865.24 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. ( 1 0 0) 13.41234 **************** 6.590 1.082 ( 0 0 1) 9.49190 **************** 9.317 0.569 0 1 0 8.23038 8.19989 0.03048 10.749 10.789 -0.040 ( 1 1 0) 6.79167 **************** 13.035 0.206 1 0 1 6.55828 6.55713 0.00115 13.501 13.503 -0.002 0 1 1 6.04353 6.04968 -0.00615 14.657 14.642 0.015 2 0 0 5.75655 5.77188 -0.01533 15.392 15.351 0.041 ( 2 0 -1) 5.41707 **************** 16.363 0.441 1 1 1 5.12015 5.12434 -0.00420 17.319 17.305 0.014 2 1 0 4.71380 4.72252 -0.00872 18.825 18.790 0.035 2 0 1 4.52227 4.51771 0.00456 19.630 19.650 -0.020 1 0 -2 4.43264 4.43735 -0.00471 20.031 20.010 0.021 2 1 -1 4.43916 -0.00653 20.001 0.030 ( 1 0 -2) 4.28248 **************** 20.741 -0.731 0 2 0 4.10993 4.10507 0.00487 21.622 21.648 -0.026 1 0 2 3.96752 3.95733 0.01019 22.408 22.466 -0.058 2 1 1 3.95862 0.00890 22.459 -0.051 3 0 0 3.84626 3.85018 -0.00392 23.124 23.100 0.024 3 0 -1 3.78335 3.77702 0.00633 23.514 23.554 -0.040 0 2 1 3.72634 3.73247 -0.00613 23.879 23.839 0.040 1 1 2 3.56384 3.56529 -0.00146 24.985 24.975 0.010 1 2 1 3.48629 3.48086 0.00544 25.550 25.591 -0.041 3 1 0 3.48635 -0.00005 25.550 0.000 * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 15 .- LINES CALCULATED = 31 * MEAN ABSOLUTE DISCREPANCIES =0.1247E-03 =0.2539E-01 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.6500E-01 * FIGURES OF MERIT 1.- M( 15) = 10.6 2.- F( 15) = 19.1(0.0254, 31) --------- 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 : 14167 41949 20758 5560 1988 570 368 ANGLE RANGE SCANNED : BETA MIN= 90.000 Deg. BETA MAX= 95.000 Deg. M O N O C L I N I C S Y S T E M DIRECT PARAMETERS : A=13.1654 B= 9.4518 C= 6.6327 BETA= 93.339 VOLUME= 823.95 STANDARD DEVIATIONS : 0.0157 0.0104 0.0104 0.097 REFINED ZERO-POINT SHIFT :-0.0225 deg. 2-theta REDUCED CELL : A= 6.6327 B= 9.4518 C=13.1654 BETA= 93.339 VOLUME= 823.95 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. ( 1 0 0) 13.41234 **************** 6.590 0.158 0 1 0 9.49190 9.42922 0.06268 9.317 9.379 -0.062 ( 1 1 0) 8.23038 **************** 10.749 0.805 ( 0 0 1) 6.79167 **************** 13.035 0.359 2 0 0 6.55828 6.56063 -0.00235 13.501 13.496 0.005 1 0 -1 6.04353 6.04756 -0.00403 14.657 14.647 0.010 1 0 1 5.75655 5.77127 -0.01472 15.392 15.353 0.039 0 1 1 5.41707 5.41570 0.00137 16.363 16.367 -0.004 ( 1 1 -1) 5.12015 **************** 17.319 0.093 0 2 0 4.71380 4.72031 -0.00652 18.825 18.799 0.026 2 0 1 4.52227 4.52901 -0.00674 19.630 19.600 0.030 1 2 0 4.43264 4.44220 -0.00957 20.031 19.987 0.044 2 1 -1 4.28248 4.27966 0.00281 20.741 20.755 -0.014 ( 2 1 1) 4.10993 **************** 21.622 0.139 3 1 0 3.96752 3.97086 -0.00334 22.408 22.389 0.019 0 2 1 3.84626 3.84296 0.00330 23.124 23.144 -0.020 ( 3 0 -1) 3.78335 **************** 23.514 0.198 1 2 -1 3.72634 3.72246 0.00388 23.879 23.904 -0.025 3 0 1 3.56384 3.55639 0.00745 24.985 25.038 -0.053 3 1 -1 3.48629 3.48725 -0.00095 25.550 25.543 0.007 * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 14 .- LINES CALCULATED = 26 * MEAN ABSOLUTE DISCREPANCIES =0.1201E-03 =0.2559E-01 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.6500E-01 * FIGURES OF MERIT 1.- M( 14) = 13.2 2.- F( 14) = 21.0(0.0256, 26) --------- M O N O C L I N I C S Y S T E M DIRECT PARAMETERS : A=15.4283 B= 4.6342 C=11.3421 BETA= 94.055 VOLUME= 808.90 STANDARD DEVIATIONS : 0.0131 0.0044 0.0198 0.153 REFINED ZERO-POINT SHIFT :-0.0124 deg. 2-theta REDUCED CELL : A=11.3421 B= 4.6342 C=15.4283 BETA= 94.055 VOLUME= 808.90 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. ( 1 0 0) 13.41234 **************** 6.590 -0.835 1 0 -1 9.49190 9.42713 0.06477 9.317 9.381 -0.064 ( 1 0 1) 8.23038 **************** 10.749 -0.711 *( 2 0 -1) 6.79167 **************** 13.035 0.428* 2 0 -1 6.55828 6.57674 -0.01846 13.501 13.463 0.038 ( 2 0 1) 6.04353 **************** 14.657 -0.274 ( 0 0 2) 5.75655 **************** 15.392 0.285 1 0 -2 5.41707 5.43131 -0.01424 16.363 16.320 0.043 3 0 0 5.12015 5.12624 -0.00609 17.319 17.298 0.021 2 0 -2 4.71380 4.71671 -0.00291 18.825 18.813 0.012 ( 3 0 1) 4.52227 **************** 19.630 -0.119 1 1 0 4.43264 4.43464 -0.00201 20.031 20.022 0.009 0 1 1 4.28248 4.28583 -0.00336 20.741 20.725 0.016 1 1 1 4.10993 4.10034 0.00960 21.622 21.673 -0.051 2 1 0 3.96752 3.96767 -0.00015 22.408 22.407 0.001 4 0 0 3.84626 3.84538 0.00088 23.124 23.129 -0.005 2 1 -1 3.78335 3.78739 -0.00404 23.514 23.489 0.025 1 0 -3 3.72634 3.72232 0.00402 23.879 23.905 -0.026 4 0 -1 3.72179 0.00455 23.909 -0.030 4 0 1 3.56384 3.56476 -0.00092 24.985 24.978 0.007 2 0 -3 3.48629 3.48351 0.00279 25.550 25.571 -0.021 * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 14 .- LINES CALCULATED = 34 * MEAN ABSOLUTE DISCREPANCIES =0.1093E-03 =0.2428E-01 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.6500E-01 * FIGURES OF MERIT 1.- M( 14) = 11.1 2.- F( 14) = 17.0(0.0243, 34) --------- M O N O C L I N I C S Y S T E M DIRECT PARAMETERS : A=18.8740 B= 5.4138 C= 8.1891 BETA= 92.728 VOLUME= 835.82 STANDARD DEVIATIONS : 0.0197 0.0070 0.0116 0.141 REFINED ZERO-POINT SHIFT : 0.0499 deg. 2-theta REDUCED CELL : A= 8.1891 B= 5.4138 C=18.8740 BETA= 92.728 VOLUME= 835.82 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. ( 1 0 0) 13.41234 **************** 6.590 -1.953 2 0 0 9.49190 9.47663 0.01527 9.317 9.332 -0.015 0 0 1 8.23038 8.21766 0.01272 10.749 10.766 -0.017 *( 2 0 -1) 6.79167 **************** 13.035 0.908* *( 2 0 -1) 6.55828 **************** 13.501 0.442* 2 0 1 6.04353 6.05793 -0.01441 14.657 14.622 0.035 *( 2 0 1) 5.75655 **************** 15.392 -0.770* 0 1 0 5.41707 5.43029 -0.01322 16.363 16.323 0.040 3 0 -1 5.12015 5.11665 0.00350 17.319 17.331 -0.012 2 1 0 4.71380 4.70697 0.00683 18.825 18.853 -0.028 4 0 0 4.72557 -0.01177 18.778 0.047 0 1 1 4.52227 4.52597 -0.00370 19.630 19.614 0.016 1 1 -1 4.43264 4.42771 0.00493 20.031 20.054 -0.023 ( 1 1 1) 4.28248 **************** 20.741 -0.444 0 0 2 4.10993 4.09922 0.01071 21.622 21.679 -0.057 3 1 0 4.11101 -0.00108 21.616 0.006 1 0 2 3.96752 3.96680 0.00072 22.408 22.412 -0.004 ( 2 0 -2) 3.84626 **************** 23.124 0.118 5 0 0 3.78335 3.77840 0.00494 23.514 23.545 -0.031 3 1 -1 3.72634 3.72067 0.00567 23.879 23.916 -0.037 4 1 0 3.56384 3.56178 0.00206 24.985 25.000 -0.015 5 0 -1 3.48629 3.49466 -0.00836 25.550 25.488 0.062 * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 14 .- LINES CALCULATED = 33 * MEAN ABSOLUTE DISCREPANCIES =0.1210E-03 =0.2428E-01 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.6500E-01 * FIGURES OF MERIT 1.- M( 14) = 10.3 2.- F( 14) = 17.5(0.0243, 33) --------- 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=10.8803 B= 8.2141 C= 8.9302 BETA= 96.009 VOLUME= 793.72 STANDARD DEVIATIONS : 0.0162 0.0062 0.0089 0.131 REFINED ZERO-POINT SHIFT : 0.0234 deg. 2-theta REDUCED CELL : A= 8.9302 B= 8.2141 C=10.8803 BETA= 96.009 VOLUME= 793.72 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. ( 1 0 0) 13.41234 **************** 6.590 1.558 ( 0 0 1) 9.49190 **************** 9.317 0.619 0 1 0 8.23038 8.23194 -0.00156 10.749 10.747 0.002 ( 1 1 0) 6.79167 **************** 13.035 0.475 1 0 1 6.55828 6.54873 0.00955 13.501 13.521 -0.020 1 1 0 6.55380 0.00448 13.510 -0.009 0 1 1 6.04353 6.03985 0.00368 14.657 14.666 -0.009 *( 0 1 1) 5.75655 **************** 15.392 -0.726* 2 0 0 5.41707 5.41795 -0.00088 16.363 16.360 0.003 1 1 1 5.12015 5.12202 -0.00188 17.319 17.313 0.006 ( 2 0 -1) 4.71380 **************** 18.825 -0.563 2 1 0 4.52227 4.52358 -0.00131 19.630 19.624 0.006 0 0 2 4.43264 4.44570 -0.01306 20.031 19.972 0.059 2 0 1 4.42454 0.00810 20.068 -0.037 1 0 -2 4.28248 4.27276 0.00972 20.741 20.789 -0.048 0 2 0 4.10993 4.11145 -0.00151 21.622 21.614 0.008 1 0 2 3.96752 3.96897 -0.00145 22.408 22.400 0.008 1 2 0 3.84626 3.84359 0.00267 23.124 23.140 -0.016 1 1 -2 3.78335 3.79100 -0.00765 23.514 23.466 0.048 0 2 1 3.72634 3.73135 -0.00501 23.879 23.846 0.033 ( 1 1 2) 3.56384 **************** 24.985 -0.072 1 2 1 3.48629 3.48084 0.00546 25.550 25.591 -0.041 * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 14 .- LINES CALCULATED = 27 * MEAN ABSOLUTE DISCREPANCIES =0.1064E-03 =0.1956E-01 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.6500E-01 * FIGURES OF MERIT 1.- M( 14) = 14.3 2.- F( 14) = 26.5(0.0196, 27) --------- M O N O C L I N I C S Y S T E M DIRECT PARAMETERS : A=13.1808 B= 5.1261 C=12.0300 BETA= 98.253 VOLUME= 804.40 STANDARD DEVIATIONS : 0.0173 0.0060 0.0242 0.096 REFINED ZERO-POINT SHIFT : 0.0220 deg. 2-theta REDUCED CELL : A=12.0300 B= 5.1261 C=13.1808 BETA= 98.253 VOLUME= 804.40 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. ( 1 0 0) 13.41234 **************** 6.590 0.164 1 0 -1 9.49190 9.52100 -0.02910 9.317 9.288 0.029 1 0 1 8.23038 8.24200 -0.01163 10.749 10.734 0.015 *( 2 0 0) 6.79167 **************** 13.035 0.519* 2 0 0 6.55828 6.53264 0.02564 13.501 13.554 -0.053 ( 2 0 -1) 6.04353 **************** 14.657 -0.161 1 0 -2 5.75655 5.74344 0.01311 15.392 15.427 -0.035 2 0 1 5.41707 5.40976 0.00731 16.363 16.385 -0.022 0 1 0 5.12015 5.13261 -0.01246 17.319 17.277 0.042 0 1 1 4.71380 4.71369 0.00011 18.825 18.825 0.000 1 1 -1 4.52227 4.51612 0.00615 19.630 19.657 -0.027 ( 1 1 1) 4.43264 **************** 20.031 0.361 3 0 -1 4.28248 4.29185 -0.00937 20.741 20.695 0.046 2 0 2 4.10993 4.11674 -0.00681 21.622 21.586 0.036 0 0 3 3.96752 3.97231 -0.00479 22.408 22.381 0.027 1 0 -3 3.96198 0.00554 22.440 -0.032 ( 1 1 -2) 3.84626 **************** 23.124 0.127 3 0 -2 3.78335 3.78251 0.00083 23.514 23.519 -0.005 2 1 1 3.72634 3.72198 0.00436 23.879 23.907 -0.028 ( 2 0 -3) 3.56384 **************** 24.985 -0.481 2 1 -2 3.48629 3.48682 -0.00052 25.550 25.546 0.004 * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 14 .- LINES CALCULATED = 32 * MEAN ABSOLUTE DISCREPANCIES =0.1181E-03 =0.2652E-01 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.6500E-01 * FIGURES OF MERIT 1.- M( 14) = 10.9 2.- F( 14) = 16.5(0.0265, 32) --------- M O N O C L I N I C S Y S T E M DIRECT PARAMETERS : A=13.7509 B= 5.1367 C=11.6768 BETA= 98.347 VOLUME= 816.05 STANDARD DEVIATIONS : 0.0148 0.0059 0.0130 0.105 REFINED ZERO-POINT SHIFT :-0.0449 deg. 2-theta REDUCED CELL : A=11.6768 B= 5.1367 C=13.7509 BETA= 98.347 VOLUME= 816.05 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. 1 0 0 13.41234 13.51194 -0.09960 6.590 6.541 0.049 1 0 -1 9.49190 9.46855 0.02335 9.317 9.340 -0.023 1 0 1 8.23038 8.20203 0.02835 10.749 10.786 -0.037 2 0 0 6.79167 6.77932 0.01235 13.035 13.059 -0.024 *( 2 0 0) 6.55828 **************** 13.501 -0.442* ( 2 0 -1) 6.04353 **************** 14.657 -0.496 0 0 2 5.75655 5.75981 -0.00326 15.392 15.383 0.009 ( 2 0 1) 5.41707 **************** 16.363 -0.268 0 1 0 5.12015 5.12351 -0.00336 17.319 17.308 0.011 ( 0 1 1) 4.71380 **************** 18.825 0.126 1 1 -1 4.52227 4.50981 0.01246 19.630 19.685 -0.055 3 0 0 4.52480 -0.00253 19.619 0.011 3 0 -1 4.43264 4.43688 -0.00424 20.031 20.012 0.019 ( 1 1 1) 4.28248 **************** 20.741 -0.321 2 0 2 4.10993 4.10966 0.00028 21.622 21.623 -0.001 2 1 -1 3.96752 3.96658 0.00093 22.408 22.413 -0.005 0 0 3 3.84626 3.84367 0.00259 23.124 23.140 -0.016 1 0 -3 3.84763 -0.00137 23.116 0.008 3 0 -2 3.84144 0.00483 23.153 -0.029 1 1 -2 3.78335 3.78403 -0.00068 23.514 23.510 0.004 ( 2 1 1) 3.72634 **************** 23.879 -0.179 1 0 3 3.56384 3.56574 -0.00190 24.985 24.971 0.014 2 1 -2 3.48629 3.48425 0.00205 25.550 25.565 -0.015 * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 14 .- LINES CALCULATED = 32 * MEAN ABSOLUTE DISCREPANCIES =0.6040E-04 =0.1655E-01 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.6500E-01 * FIGURES OF MERIT 1.- M( 14) = 21.3 2.- F( 14) = 26.4(0.0165, 32) --------- M O N O C L I N I C S Y S T E M DIRECT PARAMETERS : A=14.5470 B= 8.2016 C= 6.8536 BETA=100.012 VOLUME= 805.24 STANDARD DEVIATIONS : 0.0332 0.0092 0.0119 0.128 REFINED ZERO-POINT SHIFT : 0.0396 deg. 2-theta REDUCED CELL : A= 6.8536 B= 8.2016 C=14.5470 BETA=100.012 VOLUME= 805.24 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. ( 1 0 0) 13.41234 **************** 6.590 -0.460 *( 0 1 0) 9.49190 **************** 9.317 1.430* 0 1 0 8.23038 8.23174 -0.00136 10.749 10.747 0.002 0 0 1 6.79167 6.76962 0.02205 13.035 13.078 -0.043 1 0 -1 6.55828 6.58042 -0.02214 13.501 13.455 0.046 *( 1 0 1) 6.04353 **************** 14.657 0.758* 1 0 1 5.75655 5.74798 0.00857 15.392 15.415 -0.023 2 0 -1 5.41707 5.41631 0.00077 16.363 16.365 -0.002 2 1 0 5.40790 0.00917 16.391 -0.028 1 1 -1 5.12015 5.13512 -0.01497 17.319 17.268 0.051 1 1 1 4.71380 4.70881 0.00499 18.825 18.845 -0.020 2 1 -1 4.52227 4.52113 0.00114 19.630 19.635 -0.005 *( 2 1 -1) 4.43264 **************** 20.031 -0.396* 3 0 -1 4.28248 4.27129 0.01118 20.741 20.796 -0.055 0 2 0 4.10993 4.10821 0.00172 21.622 21.631 -0.009 2 1 1 3.96752 3.97522 -0.00770 22.408 22.364 0.044 *( 3 1 -1) 3.84626 **************** 23.124 0.354* 3 1 -1 3.78335 3.78902 -0.00568 23.514 23.478 0.036 *( 3 1 -1) 3.72634 **************** 23.879 -0.401* 2 2 0 3.56384 3.56437 -0.00053 24.985 24.981 0.004 1 2 -1 3.48629 3.48275 0.00355 25.550 25.576 -0.026 * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 14 .- LINES CALCULATED = 25 * MEAN ABSOLUTE DISCREPANCIES =0.1233E-03 =0.2611E-01 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.6500E-01 * FIGURES OF MERIT 1.- M( 14) = 13.3 2.- F( 14) = 21.5(0.0261, 25) --------- 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=13.9445 B= 4.7302 C=12.5125 BETA=102.514 VOLUME= 805.73 STANDARD DEVIATIONS : 0.0153 0.0048 0.0191 0.095 REFINED ZERO-POINT SHIFT :-0.0622 deg. 2-theta REDUCED CELL : A=12.5125 B= 4.7302 C=13.9445 BETA=102.514 VOLUME= 805.73 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. 1 0 0 13.41234 13.48418 -0.07184 6.590 6.555 0.035 ( 1 0 -1) 9.49190 **************** 9.317 -0.640 1 0 1 8.23038 8.19933 0.03105 10.749 10.790 -0.041 2 0 0 6.79167 6.77436 0.01731 13.035 13.068 -0.033 2 0 -1 6.55828 6.55307 0.00521 13.501 13.512 -0.011 1 0 -2 6.04353 6.06103 -0.01750 14.657 14.614 0.043 *( 1 0 -2) 5.75655 **************** 15.392 -0.778* ( 2 0 1) 5.41707 **************** 16.363 -0.078 2 0 -2 5.12015 5.11384 0.00631 17.319 17.341 -0.022 0 1 0 4.71380 4.71474 -0.00094 18.825 18.821 0.004 3 0 0 4.52227 4.52350 -0.00123 19.630 19.625 0.005 ( 1 1 0) 4.43264 **************** 20.031 -0.099 1 1 -1 4.28248 4.28324 -0.00077 20.741 20.737 0.004 2 0 2 4.10993 4.11164 -0.00171 21.622 21.613 0.009 3 0 1 3.96752 3.97050 -0.00298 22.408 22.391 0.017 *( 2 1 -1) 3.84626 **************** 23.124 0.092* *( 2 1 -1) 3.78335 **************** 23.514 -0.298* 0 1 2 3.72634 3.73018 -0.00384 23.879 23.854 0.025 1 1 -2 3.72540 0.00093 23.885 -0.006 2 1 1 3.56384 3.56743 -0.00359 24.985 24.959 0.026 1 1 2 3.48629 3.48151 0.00479 25.550 25.586 -0.036 * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 14 .- LINES CALCULATED = 31 * MEAN ABSOLUTE DISCREPANCIES =0.8576E-04 =0.2077E-01 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.6500E-01 * FIGURES OF MERIT 1.- M( 14) = 15.5 2.- F( 14) = 21.7(0.0208, 31) --------- 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=13.4969 B= 6.5958 C=10.0257 BETA=106.885 VOLUME= 854.05 STANDARD DEVIATIONS : 0.0123 0.0087 0.0110 0.073 REFINED ZERO-POINT SHIFT :-0.0733 deg. 2-theta REDUCED CELL : A=10.0257 B= 6.5958 C=13.4969 BETA=106.885 VOLUME= 854.05 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. ( 1 0 0) 13.41234 **************** 6.590 0.327 0 0 1 9.49190 9.51799 -0.02609 9.317 9.291 0.026 ( 1 0 -1) 8.23038 **************** 10.749 -0.918 1 0 1 6.79167 6.77415 0.01752 13.035 13.069 -0.034 0 1 0 6.55828 6.56018 -0.00190 13.501 13.497 0.004 ( 2 0 -1) 6.04353 **************** 14.657 -0.450 ( 1 1 0) 5.75655 **************** 15.392 -0.237 0 1 1 5.41707 5.41101 0.00606 16.363 16.381 -0.018 ( 1 0 -2) 5.12015 **************** 17.319 0.511 1 1 1 4.71380 4.72029 -0.00649 18.825 18.799 0.026 2 0 -2 4.52227 4.51521 0.00706 19.630 19.661 -0.031 2 1 -1 4.52604 -0.00377 19.614 0.016 3 0 -1 4.43264 4.42260 0.01004 20.031 20.077 -0.046 3 0 0 4.28248 4.28995 -0.00747 20.741 20.704 0.037 1 0 2 4.10993 4.10895 0.00098 21.622 21.627 -0.005 1 1 -2 3.96752 3.96915 -0.00163 22.408 22.399 0.009 2 1 1 3.84626 3.84527 0.00099 23.124 23.130 -0.006 3 0 -2 3.78335 3.78730 -0.00396 23.514 23.489 0.025 2 1 -2 3.72634 3.72393 0.00241 23.879 23.895 -0.016 ( 3 0 1) 3.56384 **************** 24.985 0.098 1 1 2 3.48629 3.48614 0.00015 25.550 25.551 -0.001 * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 14 .- LINES CALCULATED = 29 * MEAN ABSOLUTE DISCREPANCIES =0.8934E-04 =0.1923E-01 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.6500E-01 * FIGURES OF MERIT 1.- M( 14) = 15.9 2.- F( 14) = 25.1(0.0192, 29) --------- M O N O C L I N I C S Y S T E M DIRECT PARAMETERS : A=13.9038 B= 6.0346 C=10.2364 BETA=109.471 VOLUME= 809.75 STANDARD DEVIATIONS : 0.0148 0.0096 0.0138 0.085 REFINED ZERO-POINT SHIFT : 0.0465 deg. 2-theta REDUCED CELL : A=10.2364 B= 6.0346 C=13.9038 BETA=109.471 VOLUME= 809.75 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. ( 1 0 0) 13.41234 **************** 6.590 0.106 1 0 -1 9.49190 9.45966 0.03224 9.317 9.349 -0.032 *( 1 0 -1) 8.23038 **************** 10.749 -1.400* 1 0 1 6.79167 6.79296 -0.00129 13.035 13.033 0.002 2 0 -1 6.55828 6.54910 0.00918 13.501 13.520 -0.019 2 0 0 6.57688 -0.01860 13.463 0.038 0 1 0 6.04353 6.05365 -0.01012 14.657 14.632 0.025 *( 1 1 0) 5.75655 **************** 15.392 0.730* *( 1 1 0) 5.41707 **************** 16.363 -0.241* 0 1 1 5.12015 5.13033 -0.01018 17.319 17.284 0.035 1 0 -2 5.12837 -0.00823 17.291 0.028 2 0 -2 4.71380 4.71800 -0.00421 18.825 18.808 0.017 1 1 1 4.52227 4.51497 0.00730 19.630 19.662 -0.032 2 1 -1 4.43264 4.44108 -0.00845 20.031 19.993 0.038 ( 3 0 0) 4.28248 **************** 20.741 -0.464 1 0 2 4.10993 4.11511 -0.00517 21.622 21.594 0.028 3 0 -2 3.96752 3.97017 -0.00265 22.408 22.393 0.015 ( 1 1 -2) 3.84626 **************** 23.124 -0.380 0 1 2 3.78335 3.77607 0.00728 23.514 23.560 -0.046 2 1 -2 3.72634 3.71832 0.00802 23.879 23.931 -0.052 2 1 1 3.73359 -0.00726 23.832 0.047 3 0 1 3.56384 3.56617 -0.00233 24.985 24.968 0.017 4 0 -1 3.48629 3.48210 0.00420 25.550 25.581 -0.031 * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 14 .- LINES CALCULATED = 28 * MEAN ABSOLUTE DISCREPANCIES =0.1342E-03 =0.2693E-01 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.6500E-01 * FIGURES OF MERIT 1.- M( 14) = 10.9 2.- F( 14) = 18.6(0.0269, 28) --------- 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=10.5942 B= 9.5091 C= 8.9003 BETA=111.646 VOLUME= 833.40 STANDARD DEVIATIONS : 0.0181 0.0128 0.0110 0.113 REFINED ZERO-POINT SHIFT :-0.0427 deg. 2-theta REDUCED CELL : A= 8.9003 B= 9.5091 C=10.5942 BETA=111.646 VOLUME= 833.40 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. ( 1 0 0) 13.41234 **************** 6.590 2.433 0 1 0 9.49190 9.46570 0.02620 9.317 9.343 -0.026 0 0 1 8.23038 8.23987 -0.00950 10.749 10.737 0.012 1 1 0 6.79167 6.81792 -0.02625 13.035 12.985 0.050 *( 1 1 0) 6.55828 **************** 13.501 -0.516* *( 1 1 -1) 6.04353 **************** 14.657 -0.079* *( 1 1 -1) 5.75655 **************** 15.392 -0.814* 1 0 1 5.41707 5.41074 0.00633 16.363 16.382 -0.019 2 0 -1 5.12015 5.13413 -0.01398 17.319 17.271 0.048 1 1 1 4.71380 4.70139 0.01241 18.825 18.875 -0.050 2 1 -1 4.52227 4.51656 0.00571 19.630 19.655 -0.025 1 0 -2 4.43264 4.43404 -0.00141 20.031 20.025 0.006 1 2 0 4.28248 4.27288 0.00959 20.741 20.788 -0.047 0 2 1 4.10993 4.11418 -0.00424 21.622 21.599 0.023 2 0 -2 3.96752 3.96171 0.00581 22.408 22.441 -0.033 *( 0 1 2) 3.84626 **************** 23.124 0.372* 0 1 2 3.78335 3.78624 -0.00289 23.514 23.496 0.018 ( 2 0 1) 3.72634 **************** 23.879 0.370 1 2 1 3.56384 3.56957 -0.00573 24.985 24.944 0.041 2 2 -1 3.48629 3.48667 -0.00037 25.550 25.547 0.003 * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 14 .- LINES CALCULATED = 27 * MEAN ABSOLUTE DISCREPANCIES =0.1338E-03 =0.2870E-01 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.6500E-01 * FIGURES OF MERIT 1.- M( 14) = 11.4 2.- F( 14) = 18.1(0.0287, 27) --------- M O N O C L I N I C S Y S T E M DIRECT PARAMETERS : A=14.3273 B= 6.5970 C=10.0153 BETA=115.234 VOLUME= 856.28 STANDARD DEVIATIONS : 0.0105 0.0080 0.0103 0.068 REFINED ZERO-POINT SHIFT :-0.0807 deg. 2-theta REDUCED CELL : A=10.0153 B= 6.5970 C=13.5363 BETA=106.777 VOLUME= 856.28 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. ( 1 0 0) 13.41234 **************** 6.590 0.311 1 0 -1 9.49190 9.50597 -0.01406 9.317 9.303 0.014 ( 0 0 1) 8.23038 **************** 10.749 -0.906 2 0 -1 6.79167 6.78195 0.00972 13.035 13.054 -0.019 0 1 0 6.55828 6.55774 0.00054 13.501 13.502 -0.001 ( 1 0 1) 6.04353 **************** 14.657 -0.462 ( 1 1 0) 5.75655 **************** 15.392 -0.242 1 1 -1 5.41707 5.40840 0.00867 16.363 16.389 -0.026 ( 1 0 -2) 5.12015 **************** 17.319 0.537 2 1 -1 4.71380 4.72280 -0.00900 18.825 18.789 0.036 0 0 2 4.52227 4.51137 0.01090 19.630 19.678 -0.048 1 1 1 4.52799 -0.00572 19.605 0.025 2 0 1 4.43264 4.43122 0.00141 20.031 20.037 -0.006 ( 3 0 0) 4.28248 **************** 20.741 -0.102 3 0 -2 4.10993 4.11057 -0.00063 21.622 21.619 0.003 1 1 -2 3.96752 3.96542 0.00209 22.408 22.420 -0.012 3 1 -1 3.84626 3.85120 -0.00494 23.124 23.094 0.030 1 0 2 3.78335 3.78818 -0.00484 23.514 23.484 0.030 0 1 2 3.72634 3.72179 0.00455 23.879 23.909 -0.030 4 0 -1 3.56384 3.56021 0.00363 24.985 25.011 -0.026 3 1 -2 3.48629 3.48715 -0.00086 25.550 25.544 0.006 * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 14 .- LINES CALCULATED = 29 * MEAN ABSOLUTE DISCREPANCIES =0.9637E-04 =0.1896E-01 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.6500E-01 * FIGURES OF MERIT 1.- M( 14) = 14.7 2.- F( 14) = 25.5(0.0190, 29) --------- M O N O C L I N I C S Y S T E M DIRECT PARAMETERS : A=16.5031 B= 3.9319 C=13.6864 BETA=110.359 VOLUME= 832.61 STANDARD DEVIATIONS : 0.0135 0.0036 0.0124 0.086 REFINED ZERO-POINT SHIFT :-0.0949 deg. 2-theta REDUCED CELL : A=13.6864 B= 3.9319 C=16.5031 BETA=110.359 VOLUME= 832.61 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. ( 0 0 1) 13.41234 **************** 6.590 0.394 *( 1 0 1) 9.49190 **************** 9.317 1.153* *( 1 0 1) 8.23038 **************** 10.749 -0.279* 1 0 -2 6.79167 6.77655 0.01512 13.035 13.064 -0.029 ( 0 0 2) 6.55828 **************** 13.501 0.396 2 0 -2 6.04353 6.04828 -0.00475 14.657 14.645 0.012 2 0 1 5.75655 5.75807 -0.00152 15.392 15.388 0.004 ( 3 0 -1) 5.41707 **************** 16.363 -0.130 3 0 0 5.12015 5.12929 -0.00914 17.319 17.288 0.031 *( 1 0 -3) 4.71380 **************** 18.825 0.784* 1 0 -3 4.52227 4.52715 -0.00488 19.630 19.609 0.021 2 0 -3 4.43264 4.43594 -0.00330 20.031 20.016 0.015 3 0 1 4.28248 4.27660 0.00588 20.741 20.770 -0.029 4 0 -1 4.10993 4.10287 0.00706 21.622 21.660 -0.038 4 0 -2 3.96752 3.96450 0.00302 22.408 22.425 -0.017 4 0 0 3.84626 3.85236 -0.00609 23.124 23.087 0.037 1 0 3 3.78335 3.78210 0.00125 23.514 23.522 -0.008 1 1 -1 3.72634 3.72692 -0.00059 23.879 23.875 0.004 1 1 1 3.56384 3.55717 0.00666 24.985 25.033 -0.048 2 1 0 3.48629 3.49229 -0.00599 25.550 25.505 0.045 * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 14 .- LINES CALCULATED = 32 * MEAN ABSOLUTE DISCREPANCIES =0.1273E-03 =0.2407E-01 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.6500E-01 * FIGURES OF MERIT 1.- M( 14) = 10.1 2.- F( 14) = 18.2(0.0241, 32) --------- ANGLE RANGE SCANNED : BETA MIN=115.000 Deg. BETA MAX=120.000 Deg. ITERATION NUMBER AT EACH DICHOTOMY LEVEL : 11823 48279 31482 8777 3821 1999 3117 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 : 12619 50660 35305 8285 1432 1 0 ANGLE RANGE SCANNED : BETA MIN= 90.000 Deg. BETA MAX= 95.000 Deg. ANGLE RANGE SCANNED : BETA MIN= 95.000 Deg. BETA MAX=100.000 Deg. ANGLE RANGE SCANNED : BETA MIN=100.000 Deg. BETA MAX=105.000 Deg. ANGLE RANGE SCANNED : BETA MIN=105.000 Deg. BETA MAX=110.000 Deg. ANGLE RANGE SCANNED : BETA MIN=110.000 Deg. BETA MAX=115.000 Deg. ANGLE RANGE SCANNED : BETA MIN=115.000 Deg. BETA MAX=120.000 Deg. ITERATION NUMBER AT EACH DICHOTOMY LEVEL : 13608 71501 96338 37232 8760 4 0 END OF SEARCH FOR MONOCLINIC SOLUTIONS -------------------------------------- --- T O T A L CALCULATION TIME : 27.120 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.