1 -------------------------------------------------------------------- | *** Bethanechol A1 *** | -------------------------------------------------------------------- INPUT DATA ********** EXPERIMENTAL EXPERIMENTAL 2-THETA ERROR 6.238 0.010 6.712 0.010 9.403 0.010 13.171 0.010 13.584 0.010 14.483 0.010 14.882 0.010 15.498 0.010 16.528 0.010 17.430 0.010 18.534 0.010 18.928 0.010 19.808 0.010 20.148 0.010 20.852 0.010 21.852 0.010 22.331 0.010 22.539 0.010 23.252 0.010 23.680 0.010 ****************************************** ------- 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 = 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: 9 ************************************************************ ** ** ** ATTENTION : VOS DONNEES SONT-ELLES IRREPROCHABLES ? ** ** WARNING : ARE YOUR DATA IRREPROACHABLE ? ** ** ** ************************************************************ 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. M O N O C L I N I C S Y S T E M DIRECT PARAMETERS : A= 8.8364 B=16.3713 C= 7.1130 BETA= 93.794 VOLUME=1026.73 STANDARD DEVIATIONS : 0.0039 0.0167 0.0059 0.043 REDUCED CELL : A= 7.1130 B=16.3713 C= 8.8364 BETA= 93.794 VOLUME=1026.73 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. *( 0 1 0) 14.16837 **************** 6.238 -0.840* *( 0 1 0) 13.16883 **************** 6.712 -1.314* ( 1 0 0) 9.40528 **************** 9.403 0.629 *( 0 1 1) 6.72185 **************** 13.171 0.427* 0 1 1 6.51839 6.51179 0.00660 13.584 13.598 -0.014 *( 1 2 0) 6.11574 **************** 14.483 0.284* *( 1 2 0) 5.95266 **************** 14.882 -0.115* 1 0 -1 5.71742 5.71656 0.00086 15.498 15.500 -0.002 0 2 1 5.36336 5.36240 0.00097 16.528 16.531 -0.003 1 0 1 5.35824 0.00512 16.544 -0.016 1 1 1 5.08779 5.09243 -0.00464 17.430 17.414 0.016 *( 1 2 -1) 4.78715 **************** 18.534 0.400* 1 2 -1 4.68838 4.68679 0.00159 18.928 18.934 -0.006 1 2 1 4.48203 4.48316 -0.00113 19.808 19.803 0.005 2 0 0 4.40716 4.40850 -0.00134 20.148 20.142 0.006 2 1 0 4.25993 4.25686 0.00307 20.852 20.867 -0.015 ( 0 4 0) 4.06719 **************** 21.852 -0.139 *( 1 3 -1) 3.98102 **************** 22.331 0.193* 1 3 -1 3.94475 3.94729 -0.00254 22.539 22.524 0.015 1 3 1 3.82538 3.82332 0.00206 23.252 23.265 -0.013 2 1 -1 3.75720 3.75803 -0.00083 23.680 23.675 0.005 * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 11 .- LINES CALCULATED = 25 * MEAN ABSOLUTE DISCREPANCIES =0.4491E-04 =0.9160E-02 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.2500E-01 * FIGURES OF MERIT 1.- M( 11) = 31.5 2.- F( 11) = 48.0(0.0092, 25) --------- M O N O C L I N I C S Y S T E M DIRECT PARAMETERS : A=13.4990 B= 4.9342 C=13.1994 BETA= 94.887 VOLUME= 875.97 STANDARD DEVIATIONS : 0.0057 0.0019 0.0045 0.039 REDUCED CELL : A=13.1994 B= 4.9342 C=13.4990 BETA= 94.887 VOLUME= 875.97 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. ( 1 0 0) 14.16837 **************** 6.238 0.334 0 0 1 13.16883 13.15142 0.01741 6.712 6.721 -0.009 ( 1 0 1) 9.40528 **************** 9.403 0.395 2 0 0 6.72185 6.72498 -0.00313 13.171 13.165 0.006 ( 0 0 2) 6.51839 **************** 13.584 -0.119 1 0 -2 6.11574 6.11666 -0.00093 14.483 14.481 0.002 *( 1 0 -2) 5.95266 **************** 14.882 -0.401* 1 0 2 5.71742 5.71839 -0.00098 15.498 15.495 0.003 *( 1 0 2) 5.36336 **************** 16.528 -1.033* ( 0 1 0) 5.08779 **************** 17.430 0.547 ( 2 0 -2) 4.78715 **************** 18.534 -0.488 ( 1 1 0) 4.68838 **************** 18.928 0.231 3 0 0 4.48203 4.48332 -0.00129 19.808 19.802 0.006 1 1 -1 4.40716 4.40991 -0.00275 20.148 20.135 0.013 ( 1 0 -3) 4.25993 **************** 20.852 -0.083 1 0 3 4.06719 4.06717 0.00002 21.852 21.852 0.000 2 1 0 3.98102 3.97822 0.00280 22.331 22.347 -0.016 0 1 2 3.94475 3.94664 -0.00189 22.539 22.528 0.011 2 0 -3 3.82538 3.82450 0.00088 23.252 23.257 -0.005 2 1 1 3.75720 3.75573 0.00147 23.680 23.689 -0.009 * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 11 .- LINES CALCULATED = 30 * MEAN ABSOLUTE DISCREPANCIES =0.3501E-04 =0.7287E-02 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.2500E-01 * FIGURES OF MERIT 1.- M( 11) = 33.7 2.- F( 11) = 50.3(0.0073, 30) --------- M O N O C L I N I C S Y S T E M DIRECT PARAMETERS : A=14.1012 B= 5.0890 C=11.9732 BETA= 94.148 VOLUME= 856.96 STANDARD DEVIATIONS : 0.0067 0.0021 0.0052 0.049 REDUCED CELL : A=11.9732 B= 5.0890 C=14.1012 BETA= 94.148 VOLUME= 856.96 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. *( 1 0 0) 14.16837 **************** 6.238 0.046* *( 1 0 0) 13.16883 **************** 6.712 -0.428* ( 1 0 -1) 9.40528 **************** 9.403 -0.041 ( 2 0 0) 6.72185 **************** 13.171 -0.584 *( 2 0 -1) 6.51839 **************** 13.584 0.562* *( 2 0 -1) 6.11574 **************** 14.483 -0.337* ( 0 0 2) 5.95266 **************** 14.882 -0.046 ( 1 0 -2) 5.71742 **************** 15.498 0.200 1 0 2 5.36336 5.35845 0.00491 16.528 16.543 -0.015 0 1 0 5.08779 5.08901 -0.00122 17.430 17.426 0.004 1 1 0 4.78715 4.78537 0.00177 18.534 18.541 -0.007 3 0 0 4.68838 4.68809 0.00029 18.928 18.929 -0.001 1 1 -1 4.48203 4.48023 0.00180 19.808 19.816 -0.008 1 1 1 4.40716 4.40472 0.00243 20.148 20.159 -0.011 3 0 1 4.25993 4.26030 -0.00037 20.852 20.850 0.002 ( 2 1 0) 4.06719 **************** 21.852 -0.298 0 0 3 3.98102 3.98060 0.00042 22.331 22.333 -0.002 2 1 -1 3.94475 3.94900 -0.00425 22.539 22.514 0.025 3 0 -2 3.82538 3.82413 0.00125 23.252 23.260 -0.008 1 0 3 3.75720 3.75955 -0.00235 23.680 23.665 0.015 * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 11 .- LINES CALCULATED = 29 * MEAN ABSOLUTE DISCREPANCIES =0.4650E-04 =0.8942E-02 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.2500E-01 * FIGURES OF MERIT 1.- M( 11) = 26.3 2.- F( 11) = 42.4(0.0089, 29) --------- M O N O C L I N I C S Y S T E M DIRECT PARAMETERS : A=15.0534 B= 4.6903 C=12.9789 BETA= 94.235 VOLUME= 913.86 STANDARD DEVIATIONS : 0.0120 0.0020 0.0093 0.056 REDUCED CELL : A=12.9789 B= 4.6903 C=15.0534 BETA= 94.235 VOLUME= 913.86 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. ( 1 0 0) 14.16837 **************** 6.238 -0.351 ( 0 0 1) 13.16883 **************** 6.712 0.117 ( 1 0 1) 9.40528 **************** 9.403 -0.058 2 0 -1 6.72185 6.71195 0.00989 13.171 13.190 -0.019 ( 0 0 2) 6.51839 **************** 13.584 0.098 1 0 -2 6.11574 6.10929 0.00645 14.483 14.498 -0.015 *( 1 0 -2) 5.95266 **************** 14.882 -0.384* ( 1 0 2) 5.71742 **************** 15.498 -0.194 *( 2 0 -2) 5.36336 **************** 16.528 0.891* 2 0 -2 5.08779 5.09091 -0.00312 17.430 17.419 0.011 3 0 -1 4.78715 4.78786 -0.00072 18.534 18.531 0.003 0 1 0 4.68838 4.69027 -0.00190 18.928 18.920 0.008 1 1 0 4.48203 4.47686 0.00517 19.808 19.831 -0.023 0 1 1 4.40716 4.40968 -0.00253 20.148 20.136 0.012 1 1 -1 4.25993 4.26001 -0.00009 20.852 20.852 0.000 1 0 3 4.06719 4.06764 -0.00045 21.852 21.850 0.002 2 1 0 3.98102 3.97760 0.00343 22.331 22.350 -0.019 *( 2 1 0) 3.94475 **************** 22.539 -0.189* 3 0 2 3.82538 3.82439 0.00099 23.252 23.258 -0.006 2 1 1 3.75720 3.76101 -0.00381 23.680 23.656 0.024 * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 12 .- LINES CALCULATED = 30 * MEAN ABSOLUTE DISCREPANCIES =0.5801E-04 =0.1198E-01 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.2500E-01 * FIGURES OF MERIT 1.- M( 12) = 20.4 2.- F( 12) = 33.4(0.0120, 30) --------- ANGLE RANGE SCANNED : BETA MIN= 95.000 Deg. BETA MAX=100.000 Deg. M O N O C L I N I C S Y S T E M DIRECT PARAMETERS : A=13.5817 B= 4.6905 C=13.3269 BETA= 98.184 VOLUME= 840.34 STANDARD DEVIATIONS : 0.0059 0.0020 0.0089 0.041 REDUCED CELL : A=13.3269 B= 4.6905 C=13.5817 BETA= 98.184 VOLUME= 840.34 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. ( 1 0 0) 14.16837 **************** 6.238 0.337 0 0 1 13.16883 13.19116 -0.02233 6.712 6.701 0.011 ( 1 0 1) 9.40528 **************** 9.403 0.638 2 0 0 6.72185 6.72169 0.00016 13.171 13.171 0.000 ( 0 0 2) 6.51839 **************** 13.584 -0.160 ( 1 0 -2) 6.11574 **************** 14.483 -0.394 *( 2 0 1) 5.95266 **************** 14.882 0.743* *( 2 0 1) 5.71742 **************** 15.498 0.127* ( 1 0 2) 5.36336 **************** 16.528 -0.742 2 0 -2 5.08779 5.08334 0.00445 17.430 17.445 -0.015 *( 0 1 0) 4.78715 **************** 18.534 0.385* 0 1 0 4.68838 4.69047 -0.00209 18.928 18.919 0.009 3 0 0 4.48203 4.48112 0.00091 19.808 19.812 -0.004 2 0 2 4.40716 4.40471 0.00245 20.148 20.159 -0.011 1 1 -1 4.25993 4.25905 0.00088 20.852 20.856 -0.004 3 0 1 4.06719 4.07020 -0.00300 21.852 21.836 0.016 3 0 -2 3.98102 3.97921 0.00181 22.331 22.341 -0.010 2 0 -3 3.94475 3.94598 -0.00123 22.539 22.532 0.007 0 1 2 3.82538 3.82245 0.00293 23.252 23.270 -0.018 1 1 -2 3.75720 3.75920 -0.00200 23.680 23.667 0.013 * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 12 .- LINES CALCULATED = 29 * MEAN ABSOLUTE DISCREPANCIES =0.4965E-04 =0.9991E-02 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.2500E-01 * FIGURES OF MERIT 1.- M( 12) = 24.6 2.- F( 12) = 41.4(0.0100, 29) --------- M O N O C L I N I C S Y S T E M DIRECT PARAMETERS : A=13.2978 B= 5.9474 C=11.5943 BETA= 98.715 VOLUME= 906.38 STANDARD DEVIATIONS : 0.0088 0.0033 0.0067 0.054 REDUCED CELL : A=11.5943 B= 5.9474 C=13.2978 BETA= 98.715 VOLUME= 906.38 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. *( 1 0 0) 14.16837 **************** 6.238 0.487* 1 0 0 13.16883 13.14430 0.02453 6.712 6.725 -0.013 ( 1 0 -1) 9.40528 **************** 9.403 0.035 *( 2 0 0) 6.72185 **************** 13.171 0.301* *( 2 0 0) 6.51839 **************** 13.584 -0.112* 2 0 -1 6.11574 6.11510 0.00064 14.483 14.485 -0.002 0 1 0 5.95266 5.94741 0.00524 14.882 14.895 -0.013 ( 0 0 2) 5.71742 **************** 15.498 -0.035 2 0 1 5.36336 5.36140 0.00196 16.528 16.534 -0.006 ( 1 1 -1) 5.08779 **************** 17.430 0.233 1 1 1 4.78715 4.78449 0.00265 18.534 18.544 -0.010 2 0 -2 4.68838 4.68501 0.00336 18.928 18.942 -0.014 *( 2 1 0) 4.48203 **************** 19.808 0.328* 2 1 0 4.40716 4.40982 -0.00267 20.148 20.136 0.012 2 1 -1 4.25993 4.26351 -0.00358 20.852 20.834 0.018 1 1 -2 4.06719 4.06590 0.00129 21.852 21.859 -0.007 2 1 1 3.98102 3.98219 -0.00117 22.331 22.324 0.007 *( 2 1 1) 3.94475 **************** 22.539 -0.215* 1 0 -3 3.82538 3.82707 -0.00169 23.252 23.242 0.010 ( 3 0 -2) 3.75720 **************** 23.680 -0.062 * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 11 .- LINES CALCULATED = 26 * MEAN ABSOLUTE DISCREPANCIES =0.4605E-04 =0.1014E-01 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.2500E-01 * FIGURES OF MERIT 1.- M( 11) = 28.5 2.- F( 11) = 41.7(0.0101, 26) --------- ANGLE RANGE SCANNED : BETA MIN=100.000 Deg. BETA MAX=105.000 Deg. ANGLE RANGE SCANNED : BETA MIN=105.000 Deg. BETA MAX=110.000 Deg. ANGLE RANGE SCANNED : BETA MIN=110.000 Deg. BETA MAX=115.000 Deg. M O N O C L I N I C S Y S T E M DIRECT PARAMETERS : A=13.9833 B=12.7721 C= 5.0959 BETA=112.951 VOLUME= 838.06 STANDARD DEVIATIONS : 0.0128 0.0088 0.0023 0.054 REDUCED CELL : A= 5.0959 B=12.7721 C=12.8813 BETA= 91.587 VOLUME= 838.06 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. *( 1 0 0) 14.16837 **************** 6.238 0.627* *( 1 0 0) 13.16883 **************** 6.712 0.153* ( 1 1 0) 9.40528 **************** 9.403 0.351 *( 2 0 0) 6.72185 **************** 13.171 0.583* *( 2 0 0) 6.51839 **************** 13.584 0.170* ( 0 2 0) 6.11574 **************** 14.483 -0.616 ( 2 1 0) 5.95266 **************** 14.882 0.530 1 2 0 5.71742 5.72109 -0.00368 15.498 15.488 0.010 *( 1 0 -1) 5.36336 **************** 16.528 0.881* 1 0 -1 5.08779 5.09395 -0.00616 17.430 17.409 0.021 2 0 -1 4.78715 4.78228 0.00486 18.534 18.553 -0.019 0 0 1 4.68838 4.69251 -0.00413 18.928 18.911 0.017 2 1 -1 4.48203 4.47863 0.00341 19.808 19.823 -0.015 0 1 1 4.40716 4.40463 0.00252 20.148 20.160 -0.012 0 3 0 4.25993 4.25737 0.00256 20.852 20.865 -0.013 3 1 0 4.06719 4.06853 -0.00134 21.852 21.845 0.007 1 2 -1 3.98102 3.98223 -0.00121 22.331 22.324 0.007 1 0 1 3.94475 3.94200 0.00275 22.539 22.555 -0.016 2 2 -1 3.82538 3.82791 -0.00253 23.252 23.236 0.016 ( 1 1 1) 3.75720 **************** 23.680 -0.060 * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 11 .- LINES CALCULATED = 23 * MEAN ABSOLUTE DISCREPANCIES =0.6915E-04 =0.1384E-01 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.2500E-01 * FIGURES OF MERIT 1.- M( 11) = 21.5 2.- F( 11) = 34.5(0.0138, 23) --------- 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 : 22034 184108 247082 51962 4640 450 9 END OF SEARCH FOR MONOCLINIC SOLUTIONS -------------------------------------- --- T O T A L CALCULATION TIME : 21.930 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.