Bethanechol (D8 - pressed) - Indexing benchmark E 20 2 0 0 0 0 1 0 20. 20. 20. 800. 1200. 90. 120. 1.54056 0. 0. 0. 0.05 0. -8 1 1 10.765 13.522 14.690 15.398 16.336 16.453 17.312 18.828 19.699 20.031 20.752 21.641 22.414 22.788 23.152 23.528 23.872 24.970 25.365 25.549 1 -------------------------------------------------------------------- | Bethanechol (D8 - pressed) - Indexing benchmark E | -------------------------------------------------------------------- INPUT DATA ********** EXPERIMENTAL EXPERIMENTAL 2-THETA ERROR 10.765 0.050 13.522 0.050 14.690 0.050 15.398 0.050 16.336 0.050 16.453 0.050 17.312 0.050 18.828 0.050 19.699 0.050 20.031 0.050 20.752 0.050 21.641 0.050 22.414 0.050 22.788 0.050 23.152 0.050 23.528 0.050 23.872 0.050 24.970 0.050 25.365 0.050 25.549 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 = 1.540560 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 ? ** ** ** ************************************************************ THE SEARCH OF A ZERO-POINT SHIFT IS UNSUCCESSFUL. SEARCH OF MONOCLINIC SOLUTION(S) ******************************** SEARCH OF MONOCLINIC SOLUTION(S) WITHIN THE LIMITS ON LINEAR PARAMETERS *********************************************************************** (SLIGHT TOLERANCE ACCEPTED): AMAX= 17.000 BMAX= 17.000 CMAX= 17.000 VOLUME DOMAIN BEING SCANNED : =========================== LOWER BOUND = 800.00 A**3 HIGHER BOUND = 1200.00 A**3 ANGLE RANGE SCANNED : BETA MIN= 90.000 Deg. BETA MAX= 95.000 Deg. M O N O C L I N I C S Y S T E M DIRECT PARAMETERS : A= 8.8762 B=16.4089 C= 7.1442 BETA= 93.820 VOLUME=1038.23 STANDARD DEVIATIONS : 0.0014 0.0028 0.0013 0.016 REFINED ZERO-POINT SHIFT : 0.0120 deg. 2-theta REDUCED CELL : A= 7.1442 B=16.4089 C= 8.8762 BETA= 93.820 VOLUME=1038.23 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. 0 2 0 8.21157 8.21358 -0.00202 10.765 10.762 0.003 0 1 1 6.54288 6.54380 -0.00093 13.522 13.520 0.002 1 2 0 6.02517 6.02364 0.00153 14.690 14.694 -0.004 1 0 -1 5.74969 5.74756 0.00214 15.398 15.404 -0.006 1 1 -1 5.42160 5.42464 -0.00304 16.336 16.327 0.009 0 2 1 5.38331 5.38491 -0.00160 16.453 16.448 0.005 1 0 1 5.38461 -0.00130 16.449 0.004 1 1 1 5.11808 5.11636 0.00172 17.312 17.318 -0.006 1 2 -1 4.70926 4.70791 0.00135 18.828 18.833 -0.005 1 2 1 4.50296 4.50212 0.00085 19.699 19.703 -0.004 2 0 0 4.42907 4.43087 -0.00180 20.031 20.023 0.008 2 1 0 4.27679 4.27775 -0.00096 20.752 20.747 0.005 0 4 0 4.10307 4.10448 -0.00141 21.641 21.633 0.008 1 3 -1 3.96328 3.96286 0.00042 22.414 22.416 -0.002 2 2 0 3.89907 3.89889 0.00018 22.788 22.789 -0.001 1 3 1 3.83859 3.83775 0.00084 23.152 23.157 -0.005 2 1 -1 3.77809 3.77700 0.00109 23.528 23.535 -0.007 1 4 0 3.72442 3.72416 0.00026 23.872 23.874 -0.002 0 0 2 3.56308 3.56584 -0.00276 24.970 24.950 0.020 0 4 1 3.55718 0.00590 25.012 -0.042 2 1 1 3.56831 -0.00523 24.933 0.037 2 2 -1 3.50848 3.50856 -0.00008 25.365 25.364 0.001 0 1 2 3.48362 3.48454 -0.00092 25.549 25.542 0.007 * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 20 .- LINES CALCULATED = 32 * MEAN ABSOLUTE DISCREPANCIES =0.2753E-04 =0.5352E-02 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.6500E-01 * FIGURES OF MERIT 1.- M( 20) = 46.8 2.- F( 20) = 116.8(0.0054, 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 : 1570 333 30 8 12 1 1 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 : 7015 2984 254 29 95 446 2822 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 : 14068 17320 2468 255 205 736 4529 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= 8.9073 B=16.4026 C= 7.1420 BETA= 93.827 VOLUME=1041.14 STANDARD DEVIATIONS : 0.0096 0.0106 0.0040 0.069 REFINED ZERO-POINT SHIFT : 0.0051 deg. 2-theta REDUCED CELL : A= 7.1420 B=16.4026 C= 8.9073 BETA= 93.827 VOLUME=1041.14 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. 0 2 0 8.21157 8.20520 0.00637 10.765 10.773 -0.008 0 1 1 6.54288 6.53835 0.00453 13.522 13.531 -0.009 1 2 0 6.02517 6.02927 -0.00410 14.690 14.680 0.010 1 0 -1 5.74969 5.75192 -0.00223 15.398 15.392 0.006 1 1 -1 5.42160 5.42796 -0.00636 16.336 16.317 0.019 0 2 1 5.38331 5.38081 0.00250 16.453 16.461 -0.008 1 0 1 5.38857 -0.00526 16.437 0.016 1 1 1 5.11808 5.11946 -0.00138 17.312 17.307 0.005 1 2 -1 4.70926 4.70941 -0.00015 18.828 18.827 0.001 1 2 1 4.50296 4.50366 -0.00070 19.699 19.696 0.003 ( 2 0 0) 4.42907 **************** 20.031 -0.072 ( 2 1 0) 4.27679 **************** 20.752 -0.065 0 4 0 4.10307 4.10162 0.00145 21.641 21.649 -0.008 1 3 -1 3.96328 3.96313 0.00015 22.414 22.415 -0.001 2 0 -1 3.89907 3.88984 0.00923 22.788 22.843 -0.055 2 2 0 3.90792 -0.00885 22.736 0.052 1 3 1 3.83859 3.83815 0.00044 23.152 23.155 -0.003 2 1 -1 3.77809 3.78489 -0.00680 23.528 23.485 0.043 1 4 0 3.72442 3.72421 0.00020 23.872 23.873 -0.001 0 0 2 3.56308 3.56374 -0.00067 24.970 24.965 0.005 0 4 1 3.55492 0.00816 25.028 -0.058 2 2 -1 3.50848 3.51463 -0.00615 25.365 25.320 0.045 0 1 2 3.48362 3.48251 0.00112 25.549 25.557 -0.008 * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 18 .- LINES CALCULATED = 32 * MEAN ABSOLUTE DISCREPANCIES =0.6960E-04 =0.1307E-01 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.6500E-01 * FIGURES OF MERIT 1.- M( 18) = 18.5 2.- F( 18) = 43.0(0.0131, 32) --------- M O N O C L I N I C S Y S T E M DIRECT PARAMETERS : A=10.7194 B=16.3399 C= 5.7164 BETA= 91.029 VOLUME=1001.09 STANDARD DEVIATIONS : 0.0105 0.0171 0.0057 0.084 REFINED ZERO-POINT SHIFT : 0.0834 deg. 2-theta REDUCED CELL : A= 5.7164 B=16.3399 C=10.7194 BETA= 91.029 VOLUME=1001.09 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. 0 2 0 8.21157 8.23320 -0.02163 10.765 10.737 0.028 1 2 0 6.54288 6.53727 0.00561 13.522 13.534 -0.012 *( 0 0 1) 6.02517 **************** 14.690 0.717* 0 0 1 5.74969 5.74623 0.00347 15.398 15.407 -0.009 0 1 1 5.42160 5.42232 -0.00071 16.336 16.334 0.002 2 0 0 5.38331 5.38580 -0.00249 16.453 16.445 0.008 1 0 -1 5.11808 5.10546 0.01263 17.312 17.355 -0.043 2 1 0 5.11630 0.00178 17.318 -0.006 0 2 1 4.70926 4.70377 0.00549 18.828 18.850 -0.022 2 2 0 4.50296 4.49967 0.00329 19.699 19.714 -0.015 *( 2 2 0) 4.42907 **************** 20.031 -0.317* 1 2 1 4.27679 4.28543 -0.00865 20.752 20.710 0.042 0 4 0 4.10307 4.10051 0.00256 21.641 21.655 -0.014 0 3 1 3.96328 3.95743 0.00585 22.414 22.448 -0.034 2 0 -1 3.95926 0.00402 22.437 -0.023 2 0 1 3.89907 3.88864 0.01043 22.788 22.850 -0.062 1 4 0 3.83859 3.83064 0.00795 23.152 23.201 -0.049 2 1 -1 3.84828 -0.00969 23.093 0.059 2 3 0 3.83347 0.00511 23.183 -0.031 2 1 1 3.77809 3.78333 -0.00525 23.528 23.495 0.033 1 3 -1 3.72442 3.72824 -0.00382 23.872 23.847 0.025 2 2 -1 3.56308 3.56405 -0.00097 24.970 24.963 0.007 2 2 1 3.50848 3.51225 -0.00378 25.365 25.337 0.028 3 1 0 3.50136 0.00712 25.417 -0.052 ( 3 1 0) 3.48362 **************** 25.549 -0.132 * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 17 .- LINES CALCULATED = 31 * MEAN ABSOLUTE DISCREPANCIES =0.1128E-03 =0.2158E-01 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.6500E-01 * FIGURES OF MERIT 1.- M( 17) = 11.6 2.- F( 17) = 25.4(0.0216, 31) --------- 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=11.7326 B= 8.2215 C= 9.1262 BETA= 99.881 VOLUME= 867.25 STANDARD DEVIATIONS : 0.0089 0.0082 0.0097 0.088 REFINED ZERO-POINT SHIFT :-0.0614 deg. 2-theta REDUCED CELL : A= 9.1262 B= 8.2215 C=11.7326 BETA= 99.881 VOLUME= 867.25 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. 0 1 0 8.21157 8.17490 0.03667 10.765 10.813 -0.048 1 0 1 6.54288 6.54149 0.00139 13.522 13.525 -0.003 0 1 1 6.02517 6.04194 -0.01676 14.690 14.649 0.041 2 0 0 5.74969 5.75633 -0.00664 15.398 15.380 0.018 *( 2 0 -1) 5.42160 **************** 16.336 0.464* *( 2 0 -1) 5.38331 **************** 16.453 0.347* 1 1 1 5.11808 5.11500 0.00308 17.312 17.323 -0.011 2 1 0 4.70926 4.71271 -0.00345 18.828 18.814 0.014 2 0 1 4.50296 4.50744 -0.00448 19.699 19.679 0.020 1 0 -2 4.42907 4.44239 -0.01332 20.031 19.970 0.061 2 1 -1 4.43639 -0.00732 19.998 0.033 ( 2 1 -1) 4.27679 **************** 20.752 -0.754 0 2 0 4.10307 4.09922 0.00385 21.641 21.662 -0.021 1 0 2 3.96328 3.95536 0.00792 22.414 22.459 -0.045 1 1 -2 3.89907 3.90711 -0.00804 22.788 22.740 0.048 3 0 0 3.83859 3.84276 -0.00417 23.152 23.127 0.025 3 0 -1 3.77809 3.77455 0.00353 23.528 23.550 -0.022 0 2 1 3.72442 3.72902 -0.00460 23.872 23.842 0.030 1 1 2 3.56308 3.56350 -0.00042 24.970 24.967 0.003 2 1 -2 3.50848 3.50510 0.00337 25.365 25.390 -0.025 1 2 1 3.48362 3.47679 0.00684 25.549 25.600 -0.051 3 1 0 3.48052 0.00311 25.572 -0.023 * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 17 .- LINES CALCULATED = 31 * MEAN ABSOLUTE DISCREPANCIES =0.1270E-03 =0.2529E-01 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.6500E-01 * FIGURES OF MERIT 1.- M( 17) = 10.5 2.- F( 17) = 21.7(0.0253, 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 : 11788 27833 6786 802 286 626 3242 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=11.0166 B= 8.2033 C= 8.9129 BETA= 95.968 VOLUME= 801.11 STANDARD DEVIATIONS : 0.0190 0.0066 0.0083 0.139 REFINED ZERO-POINT SHIFT :-0.0079 deg. 2-theta REDUCED CELL : A= 8.9129 B= 8.2033 C=11.0166 BETA= 95.968 VOLUME= 801.11 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. 0 1 0 8.21157 8.19727 0.01430 10.765 10.784 -0.019 1 0 1 6.54288 6.56202 -0.01915 13.522 13.482 0.040 1 1 0 6.56293 -0.02005 13.480 0.042 0 1 1 6.02517 6.01761 0.00757 14.690 14.709 -0.019 *( 0 1 1) 5.74969 **************** 15.398 -0.689* 1 1 -1 5.42160 5.43871 -0.01711 16.336 16.284 0.052 *( 1 1 -1) 5.38331 **************** 16.453 -0.169* 1 1 1 5.11808 5.12376 -0.00567 17.312 17.293 0.019 ( 2 1 0) 4.70926 **************** 18.828 0.648 ( 2 0 1) 4.50296 **************** 19.699 0.210 0 0 2 4.42907 4.43057 -0.00150 20.031 20.024 0.007 1 0 -2 4.27679 4.26434 0.01245 20.752 20.813 -0.061 0 2 0 4.10307 4.10015 0.00291 21.641 21.657 -0.016 1 0 2 3.96328 3.96655 -0.00327 22.414 22.395 0.019 0 1 2 3.89907 3.89817 0.00091 22.788 22.793 -0.005 1 2 0 3.83859 3.84001 -0.00143 23.152 23.143 0.009 1 1 -2 3.77809 3.78351 -0.00542 23.528 23.494 0.034 0 2 1 3.72442 3.72126 0.00316 23.872 23.893 -0.021 1 1 2 3.56308 3.57089 -0.00782 24.970 24.914 0.056 1 2 -1 3.57133 -0.00825 24.911 0.059 3 0 -1 3.50848 3.50675 0.00173 25.365 25.378 -0.013 1 2 1 3.48362 3.47760 0.00602 25.549 25.594 -0.045 * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 16 .- LINES CALCULATED = 29 * MEAN ABSOLUTE DISCREPANCIES =0.1383E-03 =0.2704E-01 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.6500E-01 * FIGURES OF MERIT 1.- M( 16) = 10.3 2.- F( 16) = 20.4(0.0270, 29) --------- ANGLE RANGE SCANNED : BETA MIN=100.000 Deg. BETA MAX=105.000 Deg. M O N O C L I N I C S Y S T E M DIRECT PARAMETERS : A= 9.0837 B=16.4241 C= 5.8906 BETA=102.620 VOLUME= 857.60 STANDARD DEVIATIONS : 0.0027 0.0050 0.0019 0.040 REFINED ZERO-POINT SHIFT :-0.0071 deg. 2-theta REDUCED CELL : A= 5.8906 B=16.4241 C= 9.0837 BETA=102.620 VOLUME= 857.60 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. 0 2 0 8.21157 8.20667 0.00490 10.765 10.771 -0.006 *( 1 2 0) 6.54288 **************** 13.522 1.178* 1 2 0 6.02517 6.02129 0.00388 14.690 14.700 -0.010 0 0 1 5.74969 5.74567 0.00402 15.398 15.409 -0.011 0 1 1 5.42160 5.42326 -0.00166 16.336 16.331 0.005 1 0 -1 5.38331 5.38819 -0.00488 16.453 16.438 0.015 1 1 -1 5.11808 5.11961 -0.00153 17.312 17.307 0.005 0 2 1 4.70926 4.70747 0.00179 18.828 18.835 -0.007 1 2 -1 4.50296 4.50477 -0.00181 19.699 19.691 0.008 2 0 0 4.42907 4.43056 -0.00149 20.031 20.024 0.007 2 1 0 4.27679 4.27761 -0.00082 20.752 20.748 0.004 0 4 0 4.10307 4.10470 -0.00164 21.641 21.632 0.009 0 3 1 3.96328 3.96316 0.00012 22.414 22.415 -0.001 2 2 0 3.89907 3.89912 -0.00005 22.788 22.788 0.000 1 3 -1 3.83859 3.83992 -0.00134 23.152 23.144 0.008 2 1 -1 3.84141 -0.00282 23.135 0.017 *( 1 4 0) 3.77809 **************** 23.528 0.343* 1 4 0 3.72442 3.72464 -0.00023 23.872 23.871 0.001 2 2 -1 3.56308 3.56029 0.00279 24.970 24.990 -0.020 *( 2 2 -1) 3.50848 **************** 25.365 -0.375* *( 2 2 -1) 3.48362 **************** 25.549 -0.559* * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 16 .- LINES CALCULATED = 26 * MEAN ABSOLUTE DISCREPANCIES =0.3520E-04 =0.7334E-02 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.6500E-01 * FIGURES OF MERIT 1.- M( 16) = 43.0 2.- F( 16) = 83.9(0.0073, 26) --------- M O N O C L I N I C S Y S T E M DIRECT PARAMETERS : A= 9.1402 B=16.4202 C= 5.8951 BETA=102.232 VOLUME= 864.66 STANDARD DEVIATIONS : 0.0091 0.0077 0.0030 0.042 REFINED ZERO-POINT SHIFT :-0.0216 deg. 2-theta REDUCED CELL : A= 5.8951 B=16.4202 C= 9.1402 BETA=102.232 VOLUME= 864.66 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. 0 2 0 8.21157 8.19372 0.01785 10.765 10.789 -0.024 *( 1 2 0) 6.54288 **************** 13.522 1.142* 1 2 0 6.02517 6.03589 -0.01072 14.690 14.664 0.026 0 0 1 5.74969 5.75320 -0.00351 15.398 15.389 0.009 0 1 1 5.42160 5.42918 -0.00758 16.336 16.313 0.023 1 0 -1 5.38331 5.38256 0.00075 16.453 16.455 -0.002 1 1 -1 5.11808 5.11446 0.00362 17.312 17.324 -0.012 0 2 1 4.70926 4.71060 -0.00134 18.828 18.823 0.005 1 2 -1 4.50296 4.50063 0.00233 19.699 19.709 -0.010 1 0 1 4.42907 4.42793 0.00114 20.031 20.036 -0.005 1 1 1 4.27679 4.27507 0.00172 20.752 20.760 -0.008 0 4 0 4.10307 4.10100 0.00207 21.641 21.652 -0.011 0 3 1 3.96328 3.96436 -0.00108 22.414 22.408 0.006 2 0 -1 3.95560 0.00768 22.458 -0.044 1 2 1 3.89907 3.89683 0.00224 22.788 22.801 -0.013 1 3 -1 3.83859 3.83677 0.00182 23.152 23.163 -0.011 2 1 -1 3.84550 -0.00691 23.110 0.042 *( 1 4 0) 3.77809 **************** 23.528 0.329* 1 4 0 3.72442 3.72670 -0.00228 23.872 23.857 0.015 2 2 -1 3.56308 3.56327 -0.00020 24.970 24.969 0.001 *( 2 2 -1) 3.50848 **************** 25.365 -0.396* *( 2 2 -1) 3.48362 **************** 25.549 -0.580* * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 16 .- LINES CALCULATED = 26 * MEAN ABSOLUTE DISCREPANCIES =0.5227E-04 =0.1150E-01 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.6500E-01 * FIGURES OF MERIT 1.- M( 16) = 29.0 2.- F( 16) = 53.5(0.0115, 26) --------- ANGLE RANGE SCANNED : BETA MIN=105.000 Deg. BETA MAX=110.000 Deg. ANGLE RANGE SCANNED : BETA MIN=110.000 Deg. BETA MAX=115.000 Deg. M O N O C L I N I C S Y S T E M DIRECT PARAMETERS : A= 9.7239 B=16.4337 C= 5.9038 BETA=113.979 VOLUME= 862.01 STANDARD DEVIATIONS : 0.0095 0.0131 0.0046 0.076 REFINED ZERO-POINT SHIFT :-0.0292 deg. 2-theta REDUCED CELL : A= 5.9038 B=16.4337 C= 9.0966 BETA=102.391 VOLUME= 862.01 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. 0 2 0 8.21157 8.19465 0.01691 10.765 10.787 -0.022 *( 1 2 0) 6.54288 **************** 13.522 1.179* 1 2 0 6.02517 6.02058 0.00460 14.690 14.701 -0.011 1 0 -1 5.74969 5.75542 -0.00573 15.398 15.383 0.015 1 1 -1 5.42160 5.43139 -0.00979 16.336 16.306 0.030 0 0 1 5.38331 5.38480 -0.00149 16.453 16.448 0.005 0 1 1 5.11808 5.11668 0.00140 17.312 17.317 -0.005 1 2 -1 4.70926 4.71276 -0.00350 18.828 18.814 0.014 0 2 1 4.50296 4.50278 0.00018 19.699 19.700 -0.001 2 0 -1 4.42907 4.41650 0.01257 20.031 20.089 -0.058 2 0 0 4.43594 -0.00687 20.000 0.031 2 1 -1 4.27679 4.26496 0.01182 20.752 20.810 -0.058 2 1 0 4.28246 -0.00568 20.724 0.028 0 4 0 4.10307 4.10294 0.00013 21.641 21.642 -0.001 1 3 -1 3.96328 3.96639 -0.00311 22.414 22.396 0.018 2 2 -1 3.89907 3.88961 0.00947 22.788 22.844 -0.056 2 2 0 3.90286 -0.00379 22.766 0.022 0 3 1 3.83859 3.83878 -0.00020 23.152 23.151 0.001 1 1 1 3.83865 -0.00006 23.152 0.000 *( 1 4 0) 3.77809 **************** 23.528 0.343* 1 4 0 3.72442 3.72454 -0.00012 23.872 23.871 0.001 1 2 1 3.56308 3.55816 0.00491 24.970 25.005 -0.035 *( 1 2 1) 3.50848 **************** 25.365 -0.360* *( 1 2 1) 3.48362 **************** 25.549 -0.544* * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 16 .- LINES CALCULATED = 26 * MEAN ABSOLUTE DISCREPANCIES =0.7221E-04 =0.1495E-01 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.6500E-01 * FIGURES OF MERIT 1.- M( 16) = 21.0 2.- F( 16) = 41.2(0.0149, 26) --------- ANGLE RANGE SCANNED : BETA MIN=115.000 Deg. BETA MAX=120.000 Deg. ITERATION NUMBER AT EACH DICHOTOMY LEVEL : 8992 30564 10000 1480 366 764 5549 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=11.0022 B= 8.2021 C= 8.9038 BETA= 96.143 VOLUME= 798.87 STANDARD DEVIATIONS : 0.0145 0.0057 0.0064 0.101 REFINED ZERO-POINT SHIFT : 0.0148 deg. 2-theta REDUCED CELL : A= 8.9038 B= 8.2021 C=11.0022 BETA= 96.143 VOLUME= 798.87 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. 0 1 0 8.21157 8.21333 -0.00176 10.765 10.763 0.002 1 0 1 6.54288 6.55456 -0.01169 13.522 13.498 0.024 1 1 0 6.56947 -0.02659 13.467 0.055 0 1 1 6.02517 6.02264 0.00254 14.690 14.696 -0.006 *( 0 1 1) 5.74969 **************** 15.398 -0.702* *( 1 1 -1) 5.42160 **************** 16.336 -0.075* *( 1 1 -1) 5.38331 **************** 16.453 -0.192* 1 1 1 5.11808 5.12135 -0.00327 17.312 17.301 0.011 *( 2 1 0) 4.70926 **************** 18.828 0.648* *( 2 1 0) 4.50296 **************** 19.699 -0.223* 0 0 2 4.42907 4.42957 -0.00050 20.031 20.029 0.002 1 0 -2 4.27679 4.26792 0.00887 20.752 20.796 -0.044 0 2 0 4.10307 4.10381 -0.00074 21.641 21.637 0.004 1 0 2 3.96328 3.96108 0.00220 22.414 22.427 -0.013 0 1 2 3.89907 3.89780 0.00127 22.788 22.796 -0.008 1 2 0 3.83859 3.84247 -0.00388 23.152 23.128 0.024 1 1 -2 3.77809 3.78629 -0.00820 23.528 23.476 0.052 0 2 1 3.72442 3.72341 0.00100 23.872 23.879 -0.007 1 1 2 3.56308 3.56711 -0.00403 24.970 24.941 0.029 3 0 -1 3.50848 3.50826 0.00021 25.365 25.367 -0.002 1 2 1 3.48362 3.47752 0.00610 25.549 25.595 -0.046 * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 15 .- LINES CALCULATED = 28 * MEAN ABSOLUTE DISCREPANCIES =0.9946E-04 =0.1811E-01 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.6500E-01 * FIGURES OF MERIT 1.- M( 15) = 14.8 2.- F( 15) = 29.6(0.0181, 28) --------- 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 : 9041 34243 13890 1908 319 194 478 ANGLE RANGE SCANNED : BETA MIN= 90.000 Deg. BETA MAX= 95.000 Deg. ANGLE RANGE SCANNED : BETA MIN= 95.000 Deg. BETA MAX=100.000 Deg. M O N O C L I N I C S Y S T E M DIRECT PARAMETERS : A=10.9255 B= 8.2156 C= 8.9096 BETA= 95.783 VOLUME= 795.65 STANDARD DEVIATIONS : 0.0532 0.0042 0.0089 0.112 REFINED ZERO-POINT SHIFT :-0.0108 deg. 2-theta REDUCED CELL : A= 8.9096 B= 8.2156 C=10.9255 BETA= 95.783 VOLUME= 795.65 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. 0 1 0 8.21157 8.20740 0.00417 10.765 10.770 -0.005 1 0 1 6.54288 6.54855 -0.00568 13.522 13.510 0.012 1 1 0 6.54894 -0.00606 13.509 0.013 0 1 1 6.02517 6.02118 0.00400 14.690 14.700 -0.010 *( 0 1 1) 5.74969 **************** 15.398 -0.698* 1 1 -1 5.42160 5.42653 -0.00493 16.336 16.321 0.015 2 0 0 5.43137 -0.00977 16.306 0.030 ( 1 1 -1) 5.38331 **************** 16.453 -0.132 1 1 1 5.11808 5.12015 -0.00207 17.312 17.305 0.007 ( 2 0 -1) 4.70926 **************** 18.828 -0.565 ( 2 1 0) 4.50296 **************** 19.699 -0.120 0 0 2 4.42907 4.42974 -0.00067 20.031 20.028 0.003 2 0 1 4.43598 -0.00691 19.999 0.032 ( 1 0 -2) 4.27679 **************** 20.752 0.110 0 2 0 4.10307 4.10578 -0.00271 21.641 21.627 0.014 1 0 2 3.96328 3.96481 -0.00153 22.414 22.405 0.009 0 1 2 3.89907 3.89887 0.00020 22.788 22.789 -0.001 2 1 1 3.90312 -0.00405 22.764 0.024 1 2 0 3.83859 3.84080 -0.00221 23.152 23.138 0.014 1 1 -2 3.77809 3.77784 0.00024 23.528 23.530 -0.002 0 2 1 3.72442 3.72539 -0.00097 23.872 23.866 0.006 1 1 2 3.56308 3.57060 -0.00752 24.970 24.917 0.053 1 2 -1 3.57078 -0.00771 24.915 0.055 ( 1 2 1) 3.50848 **************** 25.365 0.217 1 2 1 3.48362 3.47917 0.00446 25.549 25.582 -0.033 3 0 -1 3.47750 0.00612 25.595 -0.046 * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 14 .- LINES CALCULATED = 29 * MEAN ABSOLUTE DISCREPANCIES =0.7159E-04 =0.1319E-01 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.6500E-01 * FIGURES OF MERIT 1.- M( 14) = 19.8 2.- F( 14) = 36.6(0.0132, 29) --------- M O N O C L I N I C S Y S T E M DIRECT PARAMETERS : A=13.7101 B= 5.4693 C=10.5956 BETA= 98.607 VOLUME= 785.56 STANDARD DEVIATIONS : 0.0128 0.0059 0.0149 0.069 REFINED ZERO-POINT SHIFT : 0.1396 deg. 2-theta REDUCED CELL : A=10.5956 B= 5.4693 C=13.7101 BETA= 98.607 VOLUME= 785.56 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. ( 1 0 1) 8.21157 **************** 10.765 0.508 ( 2 0 0) 6.54288 **************** 13.522 -0.611 ( 2 0 -1) 6.02517 **************** 14.690 -0.378 ( 0 1 0) 5.74969 **************** 15.398 0.655 *( 2 0 1) 5.42160 **************** 16.336 0.118* 2 0 1 5.38331 5.38300 0.00031 16.453 16.454 -0.001 1 1 0 5.11808 5.11260 0.00548 17.312 17.331 -0.019 1 1 -1 4.70926 4.70311 0.00615 18.828 18.853 -0.025 1 1 1 4.50296 4.49941 0.00355 19.699 19.715 -0.016 2 0 -2 4.51339 -0.01043 19.653 0.046 3 0 -1 4.42907 4.42548 0.00359 20.031 20.047 -0.016 2 1 0 4.27679 4.28476 -0.00797 20.752 20.713 0.039 2 1 -1 4.10307 4.10532 -0.00225 21.641 21.629 0.012 3 0 1 3.96328 3.96442 -0.00114 22.414 22.407 0.007 2 0 2 3.89907 3.89704 0.00203 22.788 22.800 -0.012 2 1 1 3.83859 3.84288 -0.00429 23.152 23.126 0.026 1 1 -2 3.77809 3.77214 0.00595 23.528 23.566 -0.038 3 0 -2 3.72442 3.72821 -0.00379 23.872 23.847 0.025 1 1 2 3.56308 3.56543 -0.00235 24.970 24.953 0.017 0 0 3 3.50848 3.51100 -0.00252 25.365 25.346 0.019 3 1 0 3.50234 0.00614 25.410 -0.045 2 1 -2 3.48362 3.48525 -0.00162 25.549 25.537 0.012 * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 15 .- LINES CALCULATED = 30 * MEAN ABSOLUTE DISCREPANCIES =0.1036E-03 =0.1880E-01 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.6500E-01 * FIGURES OF MERIT 1.- M( 15) = 13.3 2.- F( 15) = 26.6(0.0188, 30) --------- 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=10.9397 B= 8.1975 C= 9.0848 BETA=100.738 VOLUME= 800.44 STANDARD DEVIATIONS : 0.0107 0.0070 0.0102 0.101 REFINED ZERO-POINT SHIFT : 0.0217 deg. 2-theta REDUCED CELL : A= 9.0848 B= 8.1975 C=10.9397 BETA=100.738 VOLUME= 800.44 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. 0 1 0 8.21157 8.21394 -0.00237 10.765 10.762 0.003 1 1 0 6.54288 6.52845 0.01443 13.522 13.552 -0.030 0 1 1 6.02517 6.04645 -0.02127 14.690 14.638 0.052 ( 1 1 -1) 5.74969 **************** 15.398 0.472 *( 2 0 0) 5.42160 **************** 16.336 0.124* 2 0 0 5.38331 5.38110 0.00220 16.453 16.460 -0.007 ( 2 0 -1) 5.11808 **************** 17.312 0.258 *( 2 1 0) 4.70926 **************** 18.828 0.887* 2 1 0 4.50296 4.49926 0.00370 19.699 19.715 -0.016 1 0 -2 4.42907 4.42864 0.00043 20.031 20.033 -0.002 2 0 1 4.27679 4.27053 0.00626 20.752 20.783 -0.031 0 2 0 4.10307 4.10279 0.00028 21.641 21.642 -0.001 ( 0 1 2) 3.96328 **************** 22.414 0.231 1 1 -2 3.89907 3.89681 0.00226 22.788 22.801 -0.013 1 2 0 3.83859 3.83325 0.00534 23.152 23.185 -0.033 2 1 1 3.77809 3.78778 -0.00969 23.528 23.467 0.061 0 2 1 3.72442 3.72812 -0.00370 23.872 23.848 0.024 3 0 -1 3.56308 3.56525 -0.00217 24.970 24.955 0.015 1 1 2 3.50848 3.50549 0.00299 25.365 25.387 -0.022 *( 1 1 2) 3.48362 **************** 25.549 -0.162* * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 14 .- LINES CALCULATED = 28 * MEAN ABSOLUTE DISCREPANCIES =0.1139E-03 =0.2222E-01 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.6500E-01 * FIGURES OF MERIT 1.- M( 14) = 12.7 2.- F( 14) = 22.5(0.0222, 28) --------- M O N O C L I N I C S Y S T E M DIRECT PARAMETERS : A=10.9842 B= 8.2066 C= 9.0160 BETA=100.105 VOLUME= 800.13 STANDARD DEVIATIONS : 0.0126 0.0078 0.0100 0.135 REFINED ZERO-POINT SHIFT :-0.0014 deg. 2-theta REDUCED CELL : A= 9.0160 B= 8.2066 C=10.9842 BETA=100.105 VOLUME= 800.13 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. 0 1 0 8.21157 8.20555 0.00602 10.765 10.773 -0.008 1 1 0 6.54288 6.53659 0.00628 13.522 13.535 -0.013 0 1 1 6.02517 6.02521 -0.00003 14.690 14.690 0.000 ( 1 1 -1) 5.74969 **************** 15.398 0.552 2 0 0 5.42160 5.40648 0.01512 16.336 16.382 -0.046 *( 2 0 0) 5.38331 **************** 16.453 -0.071* ( 2 0 -1) 5.11808 **************** 17.312 0.321 *( 2 1 0) 4.70926 **************** 18.828 0.819* 2 1 0 4.50296 4.51474 -0.01178 19.699 19.647 0.052 0 0 2 4.42907 4.43779 -0.00872 20.031 19.991 0.040 2 1 -1 4.27679 4.28581 -0.00902 20.752 20.708 0.044 0 2 0 4.10307 4.10304 0.00003 21.641 21.641 0.000 *( 0 1 2) 3.96328 **************** 22.414 0.347* 0 1 2 3.89907 3.90357 -0.00450 22.788 22.761 0.027 1 2 0 3.83859 3.83617 0.00242 23.152 23.167 -0.015 2 0 -2 3.77809 3.76994 0.00814 23.528 23.580 -0.052 0 2 1 3.72442 3.72436 0.00006 23.872 23.872 0.000 3 0 -1 3.56308 3.56469 -0.00162 24.970 24.958 0.012 1 1 2 3.50848 3.50306 0.00541 25.365 25.405 -0.040 *( 1 1 2) 3.48362 **************** 25.549 -0.144* * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 14 .- LINES CALCULATED = 28 * MEAN ABSOLUTE DISCREPANCIES =0.1293E-03 =0.2484E-01 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.6500E-01 * FIGURES OF MERIT 1.- M( 14) = 11.2 2.- F( 14) = 20.1(0.0248, 28) --------- M O N O C L I N I C S Y S T E M DIRECT PARAMETERS : A=13.8976 B= 4.7218 C=12.6478 BETA=102.493 VOLUME= 810.32 STANDARD DEVIATIONS : 0.0154 0.0038 0.0129 0.093 REFINED ZERO-POINT SHIFT :-0.0959 deg. 2-theta REDUCED CELL : A=12.6478 B= 4.7218 C=13.8976 BETA=102.493 VOLUME= 810.32 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. 1 0 1 8.21157 8.21042 0.00114 10.765 10.767 -0.002 2 0 -1 6.54288 6.53027 0.01261 13.522 13.548 -0.026 ( 1 0 -2) 6.02517 **************** 14.690 -0.187 *( 2 0 1) 5.74969 **************** 15.398 0.895* 2 0 1 5.42160 5.43576 -0.01416 16.336 16.293 0.043 *( 2 0 1) 5.38331 **************** 16.453 -0.160* 2 0 -2 5.11808 5.12662 -0.00854 17.312 17.283 0.029 0 1 0 4.70926 4.69806 0.01121 18.828 18.873 -0.045 3 0 0 4.50296 4.50106 0.00190 19.699 19.707 -0.008 1 1 0 4.42907 4.43834 -0.00927 20.031 19.989 0.042 1 1 -1 4.27679 4.27341 0.00338 20.752 20.769 -0.017 0 0 3 4.10307 4.09811 0.00495 21.641 21.667 -0.026 3 0 1 3.96328 3.96131 0.00197 22.414 22.425 -0.011 2 0 -3 3.89907 3.89833 0.00074 22.788 22.792 -0.004 *( 2 1 -1) 3.83859 **************** 23.152 0.114* *( 2 1 -1) 3.77809 **************** 23.528 -0.262* 1 1 -2 3.72442 3.72883 -0.00442 23.872 23.843 0.029 2 1 1 3.56308 3.56019 0.00289 24.970 24.991 -0.021 *( 1 1 2) 3.50848 **************** 25.365 0.166* 1 1 2 3.48362 3.48605 -0.00242 25.549 25.531 0.018 * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 14 .- LINES CALCULATED = 32 * MEAN ABSOLUTE DISCREPANCIES =0.1142E-03 =0.2297E-01 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.6500E-01 * FIGURES OF MERIT 1.- M( 14) = 11.3 2.- F( 14) = 19.0(0.0230, 32) --------- 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=16.0907 B= 9.6605 C= 5.3394 BETA=108.369 VOLUME= 787.69 STANDARD DEVIATIONS : 0.0198 0.0172 0.0067 0.115 REFINED ZERO-POINT SHIFT : 0.0921 deg. 2-theta REDUCED CELL : A= 5.3394 B= 9.6605 C=15.2732 BETA= 91.008 VOLUME= 787.69 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. 1 1 0 8.21157 8.23385 -0.02228 10.765 10.736 0.029 *( 2 1 0) 6.54288 **************** 13.522 1.162* 2 1 0 6.02517 6.02763 -0.00246 14.690 14.684 0.006 *( 2 1 0) 5.74969 **************** 15.398 -0.714* *( 1 0 -1) 5.42160 **************** 16.336 0.164* 1 0 -1 5.38331 5.36813 0.01518 16.453 16.500 -0.047 3 0 0 5.11808 5.11713 0.00095 17.312 17.315 -0.003 1 1 -1 4.70926 4.69513 0.01414 18.828 18.885 -0.057 0 1 1 4.50296 4.50823 -0.00527 19.699 19.676 0.023 1 0 1 4.42907 4.43186 -0.00279 20.031 20.018 0.013 ( 3 0 -1) 4.27679 **************** 20.752 -0.395 2 2 0 4.10307 4.09916 0.00390 21.641 21.662 -0.021 3 1 -1 3.96328 3.97456 -0.01128 22.414 22.350 0.064 *( 4 0 0) 3.89907 **************** 22.788 0.400* 4 0 0 3.83859 3.83265 0.00593 23.152 23.188 -0.036 *( 2 0 1) 3.77809 **************** 23.528 0.302* 2 0 1 3.72442 3.73096 -0.00654 23.872 23.830 0.042 4 1 0 3.56308 3.56340 -0.00032 24.970 24.968 0.002 0 2 1 3.50848 3.50879 -0.00032 25.365 25.363 0.002 3 2 0 3.51636 -0.00789 25.307 0.058 2 1 1 3.48362 3.48120 0.00242 25.549 25.567 -0.018 2 2 -1 3.49037 -0.00674 25.499 0.050 * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 14 .- LINES CALCULATED = 28 * MEAN ABSOLUTE DISCREPANCIES =0.1317E-03 =0.2610E-01 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.6500E-01 * FIGURES OF MERIT 1.- M( 14) = 11.2 2.- F( 14) = 19.2(0.0261, 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=15.1122 B= 4.0467 C=13.9758 BETA=111.446 VOLUME= 795.51 STANDARD DEVIATIONS : 0.0157 0.0035 0.0116 0.066 REFINED ZERO-POINT SHIFT : 0.0523 deg. 2-theta REDUCED CELL : A=13.9758 B= 4.0467 C=15.1122 BETA=111.446 VOLUME= 795.51 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. 1 0 1 8.21157 8.21535 -0.00378 10.765 10.760 0.005 0 0 2 6.54288 6.52907 0.01381 13.522 13.551 -0.029 2 0 -2 6.02517 6.01117 0.01400 14.690 14.724 -0.034 *( 2 0 -2) 5.74969 **************** 15.398 -0.674* 2 0 1 5.42160 5.43096 -0.00936 16.336 16.308 0.028 *( 2 0 1) 5.38331 **************** 16.453 -0.145* ( 3 0 -1) 5.11808 **************** 17.312 0.227 3 0 -2 4.70926 4.71923 -0.00997 18.828 18.788 0.040 3 0 0 4.70152 0.00774 18.859 -0.031 2 0 -3 4.50296 4.50986 -0.00690 19.699 19.669 0.030 *( 2 0 -3) 4.42907 **************** 20.031 -0.362* ( 0 0 3) 4.27679 **************** 20.752 -0.339 2 0 2 4.10307 4.09761 0.00546 21.641 21.670 -0.029 ( 3 0 1) 3.96328 **************** 22.414 -0.101 1 1 0 3.89907 3.89778 0.00129 22.788 22.796 -0.008 1 1 -1 3.83859 3.84246 -0.00387 23.152 23.128 0.024 1 0 3 3.77809 3.78169 -0.00360 23.528 23.505 0.023 4 0 -2 3.72442 3.72097 0.00344 23.872 23.894 -0.022 2 1 -1 3.56308 3.56068 0.00239 24.970 24.987 -0.017 1 1 -2 3.50848 3.50424 0.00424 25.365 25.396 -0.031 2 1 0 3.51466 -0.00618 25.320 0.045 2 0 -4 3.48362 3.48220 0.00142 25.549 25.560 -0.011 * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 14 .- LINES CALCULATED = 32 * MEAN ABSOLUTE DISCREPANCIES =0.1166E-03 =0.2304E-01 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.6500E-01 * FIGURES OF MERIT 1.- M( 14) = 11.0 2.- F( 14) = 19.0(0.0230, 32) --------- ANGLE RANGE SCANNED : BETA MIN=115.000 Deg. BETA MAX=120.000 Deg. ITERATION NUMBER AT EACH DICHOTOMY LEVEL : 8867 49119 42445 9328 1602 299 39 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 : 8977 50220 60723 6849 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 : 9229 56864 121422 24129 0 0 0 END OF SEARCH FOR MONOCLINIC SOLUTIONS -------------------------------------- --- T O T A L CALCULATION TIME : 27.900 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.