Operator: A. Le Bail February 2004 Program: DICVOL91 Bethanechol - synchrotron - Indexing benchmark F 20 2 1 1 1 1 1 0 0. 0. 0. 0. 0. 0. 0. 0.6995 0. 0. 0. 0. 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 0.030 6.139 0.030 6.664 0.030 6.989 0.030 7.403 0.030 7.460 0.030 7.850 0.030 8.531 0.030 8.921 0.030 9.062 0.030 9.251 0.030 9.386 0.030 9.781 0.030 10.136 0.030 10.300 0.030 10.468 0.030 10.634 0.030 10.783 0.030 11.280 0.030 11.450 0.030 ****************************************** ------- PARAMETER LIMITS -------- -------- VOLUME LIMITS --------- | | | | | A MAXIMUM = 20.00 A | | | | B MAXIMUM = 20.00 A | | VOLUME MINIMUM = 0.00 A**3 | | C MAXIMUM = 20.00 A | | | | BETA MINIMUM = 90.00 Deg. | | VOLUME MAXIMUM = 1500.00 A**3 | | BETA MAXIMUM = 125.00 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 CUBIC SOLUTION(S) *************************** VOLUME DOMAIN BEING SCANNED : =========================== LOWER BOUND = 0.00 A**3 HIGHER BOUND = 1500.00 A**3 CUBIC SYSTEM ------------ ITERATION NUMBER AT EACH DICHOTOMY LEVEL : 0 0 0 0 0 0 0 NO SOLUTION END OF SEARCH FOR CUBIC SOLUTION(S) *********************************** SEARCH OF TETRAGONAL AND/OR HEXAGONAL AND/OR ORTHORHOMBIC SOLUTION(S) ********************************************************************* VOLUME DOMAIN BEING SCANNED : =========================== LOWER BOUND = 0.00 A**3 HIGHER BOUND = 400.00 A**3 TETRAGONAL SYSTEM ----------------- ITERATION NUMBER AT EACH DICHOTOMY LEVEL : 0 0 0 0 0 0 0 NO SOLUTION HEXAGONAL SYSTEM ---------------- ITERATION NUMBER AT EACH DICHOTOMY LEVEL : 0 0 0 0 0 0 0 NO SOLUTION ORTHORHOMBIC SYSTEM ------------------- ITERATION NUMBER AT EACH DICHOTOMY LEVEL : 0 0 0 0 0 0 0 NO SOLUTION VOLUME DOMAIN BEING SCANNED : =========================== LOWER BOUND = 400.00 A**3 HIGHER BOUND = 800.00 A**3 TETRAGONAL SYSTEM ----------------- ITERATION NUMBER AT EACH DICHOTOMY LEVEL : 0 0 0 0 0 0 0 NO SOLUTION HEXAGONAL SYSTEM ---------------- ITERATION NUMBER AT EACH DICHOTOMY LEVEL : 0 0 0 0 0 0 0 NO SOLUTION ORTHORHOMBIC SYSTEM ------------------- ITERATION NUMBER AT EACH DICHOTOMY LEVEL : 2 0 0 0 0 0 0 NO SOLUTION VOLUME DOMAIN BEING SCANNED : =========================== LOWER BOUND = 800.00 A**3 HIGHER BOUND = 1200.00 A**3 TETRAGONAL SYSTEM ----------------- ITERATION NUMBER AT EACH DICHOTOMY LEVEL : 0 0 0 0 0 0 0 NO SOLUTION HEXAGONAL SYSTEM ---------------- ITERATION NUMBER AT EACH DICHOTOMY LEVEL : 0 0 0 0 0 0 0 NO SOLUTION ORTHORHOMBIC SYSTEM ------------------- ITERATION NUMBER AT EACH DICHOTOMY LEVEL : 15 0 0 0 0 0 0 NO SOLUTION VOLUME DOMAIN BEING SCANNED : =========================== LOWER BOUND = 1200.00 A**3 HIGHER BOUND = 1500.00 A**3 TETRAGONAL SYSTEM ----------------- ITERATION NUMBER AT EACH DICHOTOMY LEVEL : 0 0 0 0 0 0 0 NO SOLUTION HEXAGONAL SYSTEM ---------------- ITERATION NUMBER AT EACH DICHOTOMY LEVEL : 0 0 0 0 0 0 0 NO SOLUTION ORTHORHOMBIC SYSTEM ------------------- ITERATION NUMBER AT EACH DICHOTOMY LEVEL : 10 0 0 0 0 0 0 NO SOLUTION END OF SEARCH FOR TETRAGONAL AND/OR HEXAGONAL AND/OR ORTHORHOMBIC SOLUTION(S) ***************************************************************************** --- CALCULATION TIME FOR SEARCH DOWN TO ORTHORHOMBIC SYMMETRY : 0.480 SEC. SEARCH OF MONOCLINIC SOLUTION(S) ******************************** MONOCLINIC SYSTEM ----------------- SEARCH OF MONOCLINIC SOLUTION(S) WITHIN THE LIMITS ON LINEAR PARAMETERS *********************************************************************** (SLIGHT TOLERANCE ACCEPTED): A MAX= 17.009 B MAX= 17.009 C MAX= 17.009 VOLUME DOMAIN BEING SCANNED : =========================== LOWER BOUND = 0.00 A**3 HIGHER BOUND = 400.00 A**3 ANGLE RANGE SCANNED : BETA MIN= 90.000 Deg. BETA MAX= 95.000 Deg. ANGLE RANGE SCANNED : BETA MIN= 95.000 Deg. BETA MAX=100.000 Deg. ANGLE RANGE SCANNED : BETA MIN=100.000 Deg. BETA MAX=105.000 Deg. ANGLE RANGE SCANNED : BETA MIN=105.000 Deg. BETA MAX=110.000 Deg. ANGLE RANGE SCANNED : BETA MIN=110.000 Deg. BETA MAX=115.000 Deg. ANGLE RANGE SCANNED : BETA MIN=115.000 Deg. BETA MAX=120.000 Deg. ANGLE RANGE SCANNED : BETA MIN=120.000 Deg. BETA MAX=125.000 Deg. ITERATION NUMBER AT EACH DICHOTOMY LEVEL : 1 0 0 0 0 0 0 NO SOLUTION VOLUME DOMAIN BEING SCANNED : =========================== LOWER BOUND = 400.00 A**3 HIGHER BOUND = 800.00 A**3 ANGLE RANGE SCANNED : BETA MIN= 90.000 Deg. BETA MAX= 95.000 Deg. ANGLE RANGE SCANNED : BETA MIN= 95.000 Deg. BETA MAX=100.000 Deg. ANGLE RANGE SCANNED : BETA MIN=100.000 Deg. BETA MAX=105.000 Deg. ANGLE RANGE SCANNED : BETA MIN=105.000 Deg. BETA MAX=110.000 Deg. ANGLE RANGE SCANNED : BETA MIN=110.000 Deg. BETA MAX=115.000 Deg. ANGLE RANGE SCANNED : BETA MIN=115.000 Deg. BETA MAX=120.000 Deg. ANGLE RANGE SCANNED : BETA MIN=120.000 Deg. BETA MAX=125.000 Deg. ITERATION NUMBER AT EACH DICHOTOMY LEVEL : 750 20 0 0 0 0 0 NO SOLUTION VOLUME DOMAIN BEING SCANNED : =========================== LOWER BOUND = 800.00 A**3 HIGHER BOUND = 1200.00 A**3 ANGLE RANGE SCANNED : BETA MIN= 90.000 Deg. BETA MAX= 95.000 Deg. M O N O C L I N I C S Y S T E M DIRECT PARAMETERS : A= 8.8755 B=16.4092 C= 7.1344 BETA= 93.828 VOLUME=1036.74 STANDARD DEVIATIONS : 0.0005 0.0010 0.0005 0.006 H K L DOBS DCAL DOBS-DCAL QOBS QCAL 2TH.OBS 2TH.CAL DIF.2TH. 0 2 0 8.20351 8.20462 -0.00111 0.014860.01486 4.887 4.886 0.001 0 1 1 6.53161 6.53051 0.00111 0.023440.02345 6.139 6.140 -0.001 1 2 0 6.01756 6.01856 -0.00100 0.027620.02761 6.664 6.663 0.001 1 0 -1 5.73805 5.73846 -0.00041 0.030370.03037 6.989 6.989 0.000 1 1 -1 5.41757 5.41679 0.00079 0.034070.03408 7.403 7.404 -0.001 0 2 1 5.37624 5.37685 -0.00061 0.034600.03459 7.460 7.459 0.001 1 0 1 5.37574 0.00049 0.03460 7.461 -0.001 1 1 1 5.10952 5.10859 0.00093 0.038300.03832 7.850 7.851 -0.001 1 2 -1 4.70231 4.70242 -0.00010 0.045220.04522 8.531 8.531 0.000 1 2 1 4.49713 4.49652 0.00061 0.049450.04946 8.921 8.922 -0.001 2 0 0 4.42730 4.42783 -0.00053 0.051020.05101 9.062 9.061 0.001 0 3 1 4.33704 4.33723 -0.00019 0.053160.05316 9.251 9.251 0.000 2 1 0 4.27480 4.27493 -0.00013 0.054720.05472 9.386 9.386 0.000 0 4 0 4.10256 4.10231 0.00025 0.059410.05942 9.781 9.782 -0.001 1 3 -1 3.95923 3.95929 -0.00006 0.063790.06379 10.136 10.136 0.000 2 2 0 3.89635 3.89660 -0.00025 0.065870.06586 10.300 10.299 0.001 1 3 1 3.83399 3.83403 -0.00004 0.068030.06803 10.468 10.468 0.000 2 1 -1 3.77431 3.77379 0.00052 0.070200.07022 10.634 10.635 -0.001 1 4 0 3.72230 3.72232 -0.00001 0.072170.07217 10.783 10.783 0.000 0 0 2 3.55879 3.55926 -0.00047 0.078960.07894 11.280 11.279 0.001 2 2 -1 3.50613 3.50588 0.00025 0.081350.08136 11.450 11.451 -0.001 * NUMBER OF LINES .- INPUT DATA = 20 .- CALCULATED = 31 * MEAN ABSOLUTE DISCREPANCIES =0.8112E-05 =0.7501E-03 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.4500E-01 * FIGURES OF MERIT 1.- M( 20) = 161.7 (REF. 4) 2.- F( 20) = 860.1(0.0008, 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. ANGLE RANGE SCANNED : BETA MIN=120.000 Deg. BETA MAX=125.000 Deg. ITERATION NUMBER AT EACH DICHOTOMY LEVEL : 2596 682 90 15 1 1 1 END OF SEARCH FOR MONOCLINIC SOLUTIONS ************************************** --- CALCULATION TIME FOR SEARCH DOWN TO MONOCLINIC SYMMETRY : 2.740 SEC. --- T O T A L CALCULATION TIME : 2.7400 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.