Operator: A. Le Bail February 2004 Program: DICVOL91 Bethanechol (D8 - pressed) - Indexing benchmark E 20 2 1 1 1 1 1 0 0. 0. 0. 0. 0. 0. 0. 1.54056 0. 0. 0. 0. 0. 0. 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 0.030 13.522 0.030 14.690 0.030 15.398 0.030 16.336 0.030 16.453 0.030 17.312 0.030 18.828 0.030 19.699 0.030 20.031 0.030 20.752 0.030 21.641 0.030 22.414 0.030 22.788 0.030 23.152 0.030 23.528 0.030 23.872 0.030 24.970 0.030 25.365 0.030 25.549 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 = 1.540560 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 : 0 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 : 3 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 : 7 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= 16.969 B MAX= 16.969 C MAX= 16.969 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 : 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 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 : 485 13 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= 8.8816 B=16.4195 C= 7.1461 BETA= 93.824 VOLUME=1039.81 STANDARD DEVIATIONS : 0.0018 0.0036 0.0013 0.021 H K L DOBS DCAL DOBS-DCAL QOBS QCAL 2TH.OBS 2TH.CAL DIF.2TH. 0 2 0 8.21157 8.20977 0.00180 0.014830.01484 10.765 10.767 -0.002 0 1 1 6.54288 6.54015 0.00272 0.023360.02338 13.522 13.528 -0.006 1 2 0 6.02518 6.02254 0.00264 0.027550.02757 14.690 14.696 -0.006 1 0 -1 5.74969 5.74557 0.00413 0.030250.03029 15.398 15.409 -0.011 1 1 -1 5.42160 5.42313 -0.00153 0.034020.03400 16.336 16.331 0.005 0 2 1 5.38331 5.38332 -0.00001 0.034510.03451 16.453 16.453 0.000 1 0 1 5.38272 0.00059 0.03451 16.455 -0.002 1 1 1 5.11808 5.11489 0.00319 0.038180.03822 17.312 17.323 -0.011 1 2 -1 4.70926 4.70729 0.00197 0.045090.04513 18.828 18.836 -0.008 1 2 1 4.50296 4.50146 0.00150 0.049320.04935 19.699 19.706 -0.007 2 0 0 4.42907 4.43094 -0.00187 0.050980.05093 20.031 20.022 0.009 2 1 0 4.27679 4.27791 -0.00112 0.054670.05464 20.752 20.746 0.006 0 4 0 4.10307 4.10488 -0.00182 0.059400.05935 21.641 21.631 0.010 1 3 -1 3.96328 3.96292 0.00036 0.063660.06368 22.414 22.416 -0.002 2 2 0 3.89907 3.89927 -0.00020 0.065780.06577 22.788 22.787 0.001 1 3 1 3.83859 3.83774 0.00085 0.067870.06790 23.152 23.157 -0.005 2 1 -1 3.77809 3.77718 0.00091 0.070060.07009 23.528 23.534 -0.006 1 4 0 3.72442 3.72470 -0.00028 0.072090.07208 23.872 23.870 0.002 0 0 2 3.56308 3.56509 -0.00202 0.078770.07868 24.970 24.956 0.014 2 2 -1 3.50848 3.50890 -0.00043 0.081240.08122 25.365 25.362 0.003 0 1 2 3.48363 3.48392 -0.00029 0.082400.08239 25.549 25.547 0.002 * NUMBER OF LINES .- INPUT DATA = 20 .- CALCULATED = 32 * MEAN ABSOLUTE DISCREPANCIES =0.2854E-04 =0.5757E-02 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.4500E-01 * FIGURES OF MERIT 1.- M( 20) = 45.1 (REF. 4) 2.- F( 20) = 108.6(0.0058, 32) (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 : 1904 275 22 4 2 1 1 END OF SEARCH FOR MONOCLINIC SOLUTIONS ************************************** --- CALCULATION TIME FOR SEARCH DOWN TO MONOCLINIC SYMMETRY : 2.550 SEC. --- T O T A L CALCULATION TIME : 2.5500 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.