Operator: A. Le Bail February 2004 Program: DICVOL91 Bethanechol - synchrotron - Indexing benchmark F 20 2 0 0 0 0 1 0 20. 20. 20. 800. 1200. 90. 120. 0.6995 0. 0. 0. 0.05 0. 0. 4.887 6.139 6.664 6.989 7.403 7.460 7.850 8.531 8.921 9.062 9.251 9.386 9.781 10.136 10.300 10.468 10.634 10.783 11.280 11.450 1 -------------------------------------------------------------------- | Bethanechol - synchrotron - Indexing benchmark F | -------------------------------------------------------------------- INPUT DATA ********** EXPERIMENTAL EXPERIMENTAL 2-THETA ERROR 4.887 0.050 6.139 0.050 6.664 0.050 6.989 0.050 7.403 0.050 7.460 0.050 7.850 0.050 8.531 0.050 8.921 0.050 9.062 0.050 9.251 0.050 9.386 0.050 9.781 0.050 10.136 0.050 10.300 0.050 10.468 0.050 10.634 0.050 10.783 0.050 11.280 0.050 11.450 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 = 0.699500 LOWER FIGURE OF MERIT REQUIRED FOR PRINTED SOLUTION(S) : M( 20) = 5.0 ************************************************************ ** ** ** ATTENTION : VOSDONNEES SONT-ELLES IRREPROCHABLES ? ** ** WARNING : ARE YOUR DATA IRREPROACHABLE ? ** ** ** ************************************************************ SEARCH OF MONOCLINIC SOLUTION(S) ******************************** MONOCLINIC SYSTEM ----------------- SEARCH OF MONOCLINIC SOLUTION(S) WITHIN THE LIMITS ON LINEAR PARAMETERS *********************************************************************** (SLIGHT TOLERANCE ACCEPTED): A MAX= 17.077 B MAX= 17.077 C MAX= 17.077 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= 8.8752 B=16.4086 C= 7.1358 BETA= 93.828 VOLUME=1036.86 STANDARD DEVIATIONS : 0.0004 0.0008 0.0005 0.005 H K L DOBS DCAL DOBS-DCAL QOBS QCAL 2TH.OBS 2TH.CAL DIF.2TH. 0 2 0 8.20351 8.20431 -0.00080 0.014860.01486 4.887 4.887 0.000 0 1 1 6.53161 6.53149 0.00013 0.023440.02344 6.139 6.139 0.000 1 2 0 6.01756 6.01835 -0.00079 0.027620.02761 6.664 6.663 0.001 1 0 -1 5.73805 5.73903 -0.00098 0.030370.03036 6.989 6.988 0.001 1 1 -1 5.41757 5.41724 0.00033 0.034070.03408 7.403 7.403 0.000 0 2 1 5.37624 5.37733 -0.00109 0.034600.03458 7.460 7.458 0.002 1 0 1 5.37630 -0.00006 0.03460 7.460 0.000 1 1 -1 5.41724 -0.04101 0.03408 7.403 0.057 1 1 1 5.10952 5.10905 0.00047 0.038300.03831 7.850 7.851 -0.001 1 2 -1 4.70231 4.70267 -0.00036 0.045220.04522 8.531 8.530 0.001 1 2 1 4.49713 4.49680 0.00033 0.049450.04945 8.921 8.922 -0.001 2 0 0 4.42730 4.42770 -0.00040 0.051020.05101 9.062 9.061 0.001 0 3 1 4.33704 4.33743 -0.00039 0.053160.05315 9.251 9.250 0.001 2 1 0 4.27480 4.27480 -0.00001 0.054720.05472 9.386 9.386 0.000 0 4 0 4.10256 4.10215 0.00040 0.059410.05943 9.781 9.782 -0.001 1 3 -1 3.95923 3.95939 -0.00017 0.063790.06379 10.136 10.136 0.000 2 2 0 3.89635 3.89648 -0.00013 0.065870.06587 10.300 10.300 0.000 1 3 1 3.83399 3.83416 -0.00017 0.068030.06802 10.468 10.468 0.000 2 1 -1 3.77431 3.77387 0.00044 0.070200.07021 10.634 10.635 -0.001 1 4 0 3.72230 3.72218 0.00013 0.072170.07218 10.783 10.783 0.000 0 0 2 3.55879 3.55993 -0.00113 0.078960.07891 11.280 11.276 0.004 0 4 1 3.55440 0.00439 0.07915 11.294 -0.014 2 1 1 3.56496 -0.00617 0.07868 11.260 0.020 2 2 -1 3.50613 3.50593 0.00020 0.081350.08136 11.450 11.451 -0.001 * NUMBER OF LINES .- INPUT DATA = 20 .- CALCULATED = 31 * MEAN ABSOLUTE DISCREPANCIES =0.8735E-05 =0.7482E-03 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.6500E-01 * FIGURES OF MERIT 1.- M( 20) = 150.2 (REF. 4) 2.- F( 20) = 862.3(0.0007, 31) (REF. 5) --------- M O N O C L I N I C S Y S T E M DIRECT PARAMETERS : A= 8.8752 B=16.4087 C= 7.1357 BETA= 93.827 VOLUME=1036.85 STANDARD DEVIATIONS : 0.0004 0.0008 0.0006 0.005 H K L DOBS DCAL DOBS-DCAL QOBS QCAL 2TH.OBS 2TH.CAL DIF.2TH. 0 2 0 8.20351 8.20433 -0.00082 0.014860.01486 4.887 4.887 0.000 0 1 1 6.53161 6.53141 0.00020 0.023440.02344 6.139 6.139 0.000 1 2 0 6.01756 6.01836 -0.00081 0.027620.02761 6.664 6.663 0.001 1 0 -1 5.73805 5.73894 -0.00089 0.030370.03036 6.989 6.988 0.001 0 2 1 5.41757 5.37729 0.04028 0.034070.03458 7.403 7.459 -0.056 1 0 1 5.37630 0.04128 0.03460 7.460 -0.057 1 1 -1 5.41717 0.00040 0.03408 7.404 -0.001 0 2 1 5.37624 5.37729 -0.00105 0.034600.03458 7.460 7.459 0.001 1 0 1 5.37630 -0.00006 0.03460 7.460 0.000 1 1 -1 5.41717 -0.04093 0.03408 7.404 0.056 1 1 1 5.10952 5.10905 0.00048 0.038300.03831 7.850 7.851 -0.001 1 2 -1 4.70231 4.70263 -0.00031 0.045220.04522 8.531 8.530 0.001 1 2 1 4.49713 4.49680 0.00033 0.049450.04945 8.921 8.922 -0.001 2 0 0 4.42730 4.42771 -0.00041 0.051020.05101 9.062 9.061 0.001 0 3 1 4.33704 4.33741 -0.00037 0.053160.05315 9.251 9.250 0.001 2 1 0 4.27480 4.27481 -0.00001 0.054720.05472 9.386 9.386 0.000 0 4 0 4.10256 4.10216 0.00039 0.059410.05943 9.781 9.782 -0.001 1 3 -1 3.95923 3.95937 -0.00014 0.063790.06379 10.136 10.136 0.000 2 2 0 3.89635 3.89649 -0.00014 0.065870.06586 10.300 10.300 0.000 1 3 1 3.83399 3.83416 -0.00017 0.068030.06802 10.468 10.468 0.000 2 1 -1 3.77431 3.77384 0.00047 0.070200.07022 10.634 10.635 -0.001 1 4 0 3.72230 3.72219 0.00012 0.072170.07218 10.783 10.783 0.000 0 0 2 3.55879 3.55988 -0.00108 0.078960.07891 11.280 11.277 0.003 0 4 1 3.55440 0.00440 0.07915 11.294 -0.014 2 2 -1 3.50613 3.50590 0.00023 0.081350.08136 11.450 11.451 -0.001 * NUMBER OF LINES .- INPUT DATA = 20 .- CALCULATED = 31 * MEAN ABSOLUTE DISCREPANCIES =0.8682E-05 =0.7452E-03 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.6500E-01 * FIGURES OF MERIT 1.- M( 20) = 151.1 (REF. 4) 2.- F( 20) = 865.8(0.0007, 31) (REF. 5) --------- M O N O C L I N I C S Y S T E M DIRECT PARAMETERS : A= 8.8752 B=16.4087 C= 7.1357 BETA= 93.827 VOLUME=1036.85 STANDARD DEVIATIONS : 0.0004 0.0008 0.0006 0.005 H K L DOBS DCAL DOBS-DCAL QOBS QCAL 2TH.OBS 2TH.CAL DIF.2TH. 0 2 0 8.20351 8.20433 -0.00082 0.014860.01486 4.887 4.887 0.000 0 1 1 6.53161 6.53141 0.00020 0.023440.02344 6.139 6.139 0.000 1 2 0 6.01756 6.01836 -0.00081 0.027620.02761 6.664 6.663 0.001 1 0 -1 5.73805 5.73894 -0.00089 0.030370.03036 6.989 6.988 0.001 1 0 1 5.41757 5.37630 0.04128 0.034070.03460 7.403 7.460 -0.057 1 1 -1 5.41717 0.00040 0.03408 7.404 -0.001 0 2 1 5.37729 0.04028 0.03458 7.459 -0.056 0 2 1 5.37624 5.37729 -0.00105 0.034600.03458 7.460 7.459 0.001 1 0 1 5.37630 -0.00006 0.03460 7.460 0.000 1 1 -1 5.41717 -0.04093 0.03408 7.404 0.056 1 1 1 5.10952 5.10905 0.00048 0.038300.03831 7.850 7.851 -0.001 1 2 -1 4.70231 4.70263 -0.00031 0.045220.04522 8.531 8.530 0.001 1 2 1 4.49713 4.49680 0.00033 0.049450.04945 8.921 8.922 -0.001 2 0 0 4.42730 4.42771 -0.00041 0.051020.05101 9.062 9.061 0.001 0 3 1 4.33704 4.33741 -0.00037 0.053160.05315 9.251 9.250 0.001 2 1 0 4.27480 4.27481 -0.00001 0.054720.05472 9.386 9.386 0.000 0 4 0 4.10256 4.10216 0.00039 0.059410.05943 9.781 9.782 -0.001 1 3 -1 3.95923 3.95937 -0.00014 0.063790.06379 10.136 10.136 0.000 2 2 0 3.89635 3.89649 -0.00014 0.065870.06586 10.300 10.300 0.000 1 3 1 3.83399 3.83416 -0.00017 0.068030.06802 10.468 10.468 0.000 2 1 -1 3.77431 3.77384 0.00047 0.070200.07022 10.634 10.635 -0.001 1 4 0 3.72230 3.72219 0.00012 0.072170.07218 10.783 10.783 0.000 0 0 2 3.55879 3.55988 -0.00108 0.078960.07891 11.280 11.277 0.003 0 4 1 3.55440 0.00440 0.07915 11.294 -0.014 2 2 -1 3.50613 3.50590 0.00023 0.081350.08136 11.450 11.451 -0.001 * NUMBER OF LINES .- INPUT DATA = 20 .- CALCULATED = 31 * MEAN ABSOLUTE DISCREPANCIES =0.8682E-05 =0.7452E-03 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.6500E-01 * FIGURES OF MERIT 1.- M( 20) = 151.1 (REF. 4) 2.- F( 20) = 865.8(0.0007, 31) (REF. 5) --------- M O N O C L I N I C S Y S T E M DIRECT PARAMETERS : A= 8.8752 B=16.4087 C= 7.1357 BETA= 93.827 VOLUME=1036.85 STANDARD DEVIATIONS : 0.0004 0.0008 0.0006 0.005 H K L DOBS DCAL DOBS-DCAL QOBS QCAL 2TH.OBS 2TH.CAL DIF.2TH. 0 2 0 8.20351 8.20433 -0.00082 0.014860.01486 4.887 4.887 0.000 0 1 1 6.53161 6.53141 0.00020 0.023440.02344 6.139 6.139 0.000 1 2 0 6.01756 6.01836 -0.00081 0.027620.02761 6.664 6.663 0.001 1 0 -1 5.73805 5.73894 -0.00089 0.030370.03036 6.989 6.988 0.001 1 0 1 5.41757 5.37630 0.04128 0.034070.03460 7.403 7.460 -0.057 1 1 -1 5.41717 0.00040 0.03408 7.404 -0.001 0 2 1 5.37729 0.04028 0.03458 7.459 -0.056 0 2 1 5.37624 5.37729 -0.00105 0.034600.03458 7.460 7.459 0.001 1 0 1 5.37630 -0.00006 0.03460 7.460 0.000 1 1 -1 5.41717 -0.04093 0.03408 7.404 0.056 1 1 1 5.10952 5.10905 0.00048 0.038300.03831 7.850 7.851 -0.001 1 2 -1 4.70231 4.70263 -0.00031 0.045220.04522 8.531 8.530 0.001 1 2 1 4.49713 4.49680 0.00033 0.049450.04945 8.921 8.922 -0.001 2 0 0 4.42730 4.42771 -0.00041 0.051020.05101 9.062 9.061 0.001 0 3 1 4.33704 4.33741 -0.00037 0.053160.05315 9.251 9.250 0.001 2 1 0 4.27480 4.27481 -0.00001 0.054720.05472 9.386 9.386 0.000 0 4 0 4.10256 4.10216 0.00039 0.059410.05943 9.781 9.782 -0.001 1 3 -1 3.95923 3.95937 -0.00014 0.063790.06379 10.136 10.136 0.000 2 2 0 3.89635 3.89649 -0.00014 0.065870.06586 10.300 10.300 0.000 1 3 1 3.83399 3.83416 -0.00017 0.068030.06802 10.468 10.468 0.000 2 1 -1 3.77431 3.77384 0.00047 0.070200.07022 10.634 10.635 -0.001 1 4 0 3.72230 3.72219 0.00012 0.072170.07218 10.783 10.783 0.000 2 1 1 3.55879 3.56497 -0.00618 0.078960.07868 11.280 11.260 0.020 0 0 2 3.55988 -0.00108 0.07891 11.277 0.003 0 4 1 3.55440 0.00440 0.07915 11.294 -0.014 2 2 -1 3.50613 3.50590 0.00023 0.081350.08136 11.450 11.451 -0.001 * NUMBER OF LINES .- INPUT DATA = 20 .- CALCULATED = 31 * MEAN ABSOLUTE DISCREPANCIES =0.8682E-05 =0.7452E-03 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.6500E-01 * FIGURES OF MERIT 1.- M( 20) = 151.1 (REF. 4) 2.- F( 20) = 865.8(0.0007, 31) (REF. 5) --------- M O N O C L I N I C S Y S T E M DIRECT PARAMETERS : A= 8.8753 B=16.4087 C= 7.1356 BETA= 93.826 VOLUME=1036.86 STANDARD DEVIATIONS : 0.0005 0.0009 0.0006 0.005 H K L DOBS DCAL DOBS-DCAL QOBS QCAL 2TH.OBS 2TH.CAL DIF.2TH. 0 2 0 8.20351 8.20434 -0.00083 0.014860.01486 4.887 4.887 0.000 0 1 1 6.53161 6.53137 0.00024 0.023440.02344 6.139 6.139 0.000 1 2 0 6.01756 6.01840 -0.00085 0.027620.02761 6.664 6.663 0.001 1 0 -1 5.73805 5.73892 -0.00087 0.030370.03036 6.989 6.988 0.001 1 0 1 5.41757 5.37631 0.04126 0.034070.03460 7.403 7.460 -0.057 1 1 -1 5.41715 0.00042 0.03408 7.404 -0.001 0 2 1 5.37727 0.04030 0.03458 7.459 -0.056 0 2 1 5.37624 5.37727 -0.00103 0.034600.03458 7.460 7.459 0.001 1 0 1 5.37631 -0.00008 0.03460 7.460 0.000 1 1 1 5.10952 5.10906 0.00046 0.038300.03831 7.850 7.851 -0.001 1 2 -1 4.70231 4.70262 -0.00030 0.045220.04522 8.531 8.530 0.001 1 2 1 4.49713 4.49681 0.00032 0.049450.04945 8.921 8.922 -0.001 2 0 0 4.42730 4.42777 -0.00046 0.051020.05101 9.062 9.061 0.001 0 3 1 4.33704 4.33740 -0.00036 0.053160.05315 9.251 9.250 0.001 2 1 0 4.27480 4.27486 -0.00007 0.054720.05472 9.386 9.386 0.000 0 4 0 4.10256 4.10217 0.00039 0.059410.05943 9.781 9.782 -0.001 1 3 -1 3.95923 3.95937 -0.00014 0.063790.06379 10.136 10.136 0.000 2 0 -1 3.89635 3.87780 0.01855 0.065870.06650 10.300 10.349 -0.049 2 2 0 3.89653 -0.00018 0.06586 10.300 0.000 1 3 1 3.83399 3.83417 -0.00018 0.068030.06802 10.468 10.468 0.000 2 1 -1 3.77431 3.77385 0.00046 0.070200.07022 10.634 10.635 -0.001 1 4 0 3.72230 3.72220 0.00010 0.072170.07218 10.783 10.783 0.000 0 0 2 3.55879 3.55985 -0.00105 0.078960.07891 11.280 11.277 0.003 0 4 1 3.55440 0.00440 0.07915 11.294 -0.014 2 1 1 3.56501 -0.00621 0.07868 11.260 0.020 2 2 -1 3.50613 3.50591 0.00021 0.081350.08136 11.450 11.451 -0.001 * NUMBER OF LINES .- INPUT DATA = 20 .- CALCULATED = 31 * MEAN ABSOLUTE DISCREPANCIES =0.8738E-05 =0.7528E-03 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.6500E-01 * FIGURES OF MERIT 1.- M( 20) = 150.1 (REF. 4) 2.- F( 20) = 857.0(0.0008, 31) (REF. 5) --------- M O N O C L I N I C S Y S T E M DIRECT PARAMETERS : A= 8.8752 B=16.4087 C= 7.1357 BETA= 93.827 VOLUME=1036.85 STANDARD DEVIATIONS : 0.0004 0.0008 0.0006 0.005 H K L DOBS DCAL DOBS-DCAL QOBS QCAL 2TH.OBS 2TH.CAL DIF.2TH. 0 2 0 8.20351 8.20433 -0.00082 0.014860.01486 4.887 4.887 0.000 0 1 1 6.53161 6.53141 0.00020 0.023440.02344 6.139 6.139 0.000 1 2 0 6.01756 6.01836 -0.00081 0.027620.02761 6.664 6.663 0.001 1 0 -1 5.73805 5.73894 -0.00089 0.030370.03036 6.989 6.988 0.001 1 0 1 5.41757 5.37630 0.04128 0.034070.03460 7.403 7.460 -0.057 1 1 -1 5.41717 0.00040 0.03408 7.404 -0.001 0 2 1 5.37729 0.04028 0.03458 7.459 -0.056 0 2 1 5.37624 5.37729 -0.00105 0.034600.03458 7.460 7.459 0.001 1 0 1 5.37630 -0.00006 0.03460 7.460 0.000 1 1 -1 5.41717 -0.04093 0.03408 7.404 0.056 1 1 1 5.10952 5.10905 0.00048 0.038300.03831 7.850 7.851 -0.001 1 2 -1 4.70231 4.70263 -0.00031 0.045220.04522 8.531 8.530 0.001 1 2 1 4.49713 4.49680 0.00033 0.049450.04945 8.921 8.922 -0.001 2 0 0 4.42730 4.42771 -0.00041 0.051020.05101 9.062 9.061 0.001 0 3 1 4.33704 4.33741 -0.00037 0.053160.05315 9.251 9.250 0.001 2 1 0 4.27480 4.27481 -0.00001 0.054720.05472 9.386 9.386 0.000 0 4 0 4.10256 4.10216 0.00039 0.059410.05943 9.781 9.782 -0.001 1 3 -1 3.95923 3.95937 -0.00014 0.063790.06379 10.136 10.136 0.000 2 2 0 3.89635 3.89649 -0.00014 0.065870.06586 10.300 10.300 0.000 1 3 1 3.83399 3.83416 -0.00017 0.068030.06802 10.468 10.468 0.000 2 1 -1 3.77431 3.77384 0.00047 0.070200.07022 10.634 10.635 -0.001 1 4 0 3.72230 3.72219 0.00012 0.072170.07218 10.783 10.783 0.000 0 0 2 3.55879 3.55988 -0.00108 0.078960.07891 11.280 11.277 0.003 2 1 1 3.56497 -0.00618 0.07868 11.260 0.020 0 4 1 3.55440 0.00440 0.07915 11.294 -0.014 2 2 -1 3.50613 3.50590 0.00023 0.081350.08136 11.450 11.451 -0.001 * NUMBER OF LINES .- INPUT DATA = 20 .- CALCULATED = 31 * MEAN ABSOLUTE DISCREPANCIES =0.8682E-05 =0.7452E-03 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.6500E-01 * FIGURES OF MERIT 1.- M( 20) = 151.1 (REF. 4) 2.- F( 20) = 865.8(0.0007, 31) (REF. 5) --------- M O N O C L I N I C S Y S T E M DIRECT PARAMETERS : A= 8.8753 B=16.4087 C= 7.1356 BETA= 93.826 VOLUME=1036.86 STANDARD DEVIATIONS : 0.0005 0.0009 0.0006 0.005 H K L DOBS DCAL DOBS-DCAL QOBS QCAL 2TH.OBS 2TH.CAL DIF.2TH. 0 2 0 8.20351 8.20434 -0.00083 0.014860.01486 4.887 4.887 0.000 0 1 1 6.53161 6.53137 0.00024 0.023440.02344 6.139 6.139 0.000 1 2 0 6.01756 6.01840 -0.00085 0.027620.02761 6.664 6.663 0.001 1 0 -1 5.73805 5.73892 -0.00087 0.030370.03036 6.989 6.988 0.001 1 0 1 5.41757 5.37631 0.04126 0.034070.03460 7.403 7.460 -0.057 1 1 -1 5.41715 0.00042 0.03408 7.404 -0.001 0 2 1 5.37727 0.04030 0.03458 7.459 -0.056 0 2 1 5.37624 5.37727 -0.00103 0.034600.03458 7.460 7.459 0.001 1 0 1 5.37631 -0.00008 0.03460 7.460 0.000 1 1 1 5.10952 5.10906 0.00046 0.038300.03831 7.850 7.851 -0.001 1 2 -1 4.70231 4.70262 -0.00030 0.045220.04522 8.531 8.530 0.001 1 2 1 4.49713 4.49681 0.00032 0.049450.04945 8.921 8.922 -0.001 2 0 0 4.42730 4.42777 -0.00046 0.051020.05101 9.062 9.061 0.001 0 3 1 4.33704 4.33740 -0.00036 0.053160.05315 9.251 9.250 0.001 2 1 0 4.27480 4.27486 -0.00007 0.054720.05472 9.386 9.386 0.000 0 4 0 4.10256 4.10217 0.00039 0.059410.05943 9.781 9.782 -0.001 1 3 -1 3.95923 3.95937 -0.00014 0.063790.06379 10.136 10.136 0.000 2 0 -1 3.89635 3.87780 0.01855 0.065870.06650 10.300 10.349 -0.049 2 2 0 3.89653 -0.00018 0.06586 10.300 0.000 1 3 1 3.83399 3.83417 -0.00018 0.068030.06802 10.468 10.468 0.000 2 1 -1 3.77431 3.77385 0.00046 0.070200.07022 10.634 10.635 -0.001 1 4 0 3.72230 3.72220 0.00010 0.072170.07218 10.783 10.783 0.000 0 0 2 3.55879 3.55985 -0.00105 0.078960.07891 11.280 11.277 0.003 0 4 1 3.55440 0.00440 0.07915 11.294 -0.014 2 2 -1 3.50613 3.50591 0.00021 0.081350.08136 11.450 11.451 -0.001 * NUMBER OF LINES .- INPUT DATA = 20 .- CALCULATED = 31 * MEAN ABSOLUTE DISCREPANCIES =0.8738E-05 =0.7528E-03 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.6500E-01 * FIGURES OF MERIT 1.- M( 20) = 150.1 (REF. 4) 2.- F( 20) = 857.0(0.0008, 31) (REF. 5) --------- M O N O C L I N I C S Y S T E M DIRECT PARAMETERS : A= 8.8752 B=16.4086 C= 7.1358 BETA= 93.828 VOLUME=1036.86 STANDARD DEVIATIONS : 0.0004 0.0008 0.0005 0.005 H K L DOBS DCAL DOBS-DCAL QOBS QCAL 2TH.OBS 2TH.CAL DIF.2TH. 0 2 0 8.20351 8.20431 -0.00080 0.014860.01486 4.887 4.887 0.000 0 1 1 6.53161 6.53149 0.00013 0.023440.02344 6.139 6.139 0.000 1 2 0 6.01756 6.01835 -0.00079 0.027620.02761 6.664 6.663 0.001 1 0 -1 5.73805 5.73903 -0.00098 0.030370.03036 6.989 6.988 0.001 1 1 -1 5.41757 5.41724 0.00033 0.034070.03408 7.403 7.403 0.000 0 2 1 5.37624 5.37733 -0.00109 0.034600.03458 7.460 7.458 0.002 1 1 -1 5.41724 -0.04101 0.03408 7.403 0.057 1 0 1 5.37630 -0.00006 0.03460 7.460 0.000 1 1 1 5.10952 5.10905 0.00047 0.038300.03831 7.850 7.851 -0.001 1 2 -1 4.70231 4.70267 -0.00036 0.045220.04522 8.531 8.530 0.001 1 2 1 4.49713 4.49680 0.00033 0.049450.04945 8.921 8.922 -0.001 2 0 0 4.42730 4.42770 -0.00040 0.051020.05101 9.062 9.061 0.001 0 3 1 4.33704 4.33743 -0.00039 0.053160.05315 9.251 9.250 0.001 2 1 0 4.27480 4.27480 0.00000 0.054720.05472 9.386 9.386 0.000 0 4 0 4.10256 4.10215 0.00040 0.059410.05943 9.781 9.782 -0.001 1 3 -1 3.95923 3.95939 -0.00017 0.063790.06379 10.136 10.136 0.000 2 2 0 3.89635 3.89648 -0.00013 0.065870.06587 10.300 10.300 0.000 1 3 1 3.83399 3.83416 -0.00017 0.068030.06802 10.468 10.468 0.000 2 1 -1 3.77431 3.77387 0.00044 0.070200.07021 10.634 10.635 -0.001 1 4 0 3.72230 3.72218 0.00013 0.072170.07218 10.783 10.783 0.000 0 4 1 3.55879 3.55440 0.00439 0.078960.07915 11.280 11.294 -0.014 2 1 1 3.56496 -0.00617 0.07868 11.260 0.020 0 0 2 3.55993 -0.00113 0.07891 11.276 0.004 2 2 -1 3.50613 3.50593 0.00020 0.081350.08136 11.450 11.451 -0.001 * NUMBER OF LINES .- INPUT DATA = 20 .- CALCULATED = 31 * MEAN ABSOLUTE DISCREPANCIES =0.8734E-05 =0.7482E-03 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.6500E-01 * FIGURES OF MERIT 1.- M( 20) = 150.2 (REF. 4) 2.- F( 20) = 862.3(0.0007, 31) (REF. 5) --------- 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 : 2605 1247 361 165 96 74 8 END OF SEARCH FOR MONOCLINIC SOLUTIONS ************************************** --- CALCULATION TIME FOR SEARCH DOWN TO MONOCLINIC SYMMETRY : 1.060 SEC. --- T O T A L CALCULATION TIME : 1.0600 SEC. DICVOL91 : USEFUL REFERENCES -------- * LOUER, D. & LOUER, M. (1972). J. APPL. CRYST. 5, 271-275. * BOULTIF, A. & LOUER, D. (1991). J. APPL. CRYST. 24, 987-993.