Operator; A. Le Bail February 2004 Program: DICVOL91 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. 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 0.050 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 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= 17.000 B MAX= 17.000 C MAX= 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= 8.8811 B=16.4185 C= 7.1484 BETA= 93.820 VOLUME=1040.03 STANDARD DEVIATIONS : 0.0015 0.0031 0.0014 0.018 H K L DOBS DCAL DOBS-DCAL QOBS QCAL 2TH.OBS 2TH.CAL DIF.2TH. 0 2 0 8.21157 8.20926 0.00231 0.014830.01484 10.765 10.768 -0.003 0 1 1 6.54288 6.54190 0.00097 0.023360.02337 13.522 13.524 -0.002 1 2 0 6.02518 6.02219 0.00299 0.027550.02757 14.690 14.697 -0.007 1 0 -1 5.74969 5.74639 0.00330 0.030250.03028 15.398 15.407 -0.009 1 1 -1 5.42160 5.42379 -0.00219 0.034020.03399 16.336 16.329 0.007 0 2 1 5.38331 5.38418 -0.00087 0.034510.03450 16.453 16.450 0.003 1 0 1 5.38385 -0.00054 0.03450 16.451 0.002 1 1 1 5.11808 5.11583 0.00226 0.038180.03821 17.312 17.320 -0.008 1 2 -1 4.70926 4.70765 0.00161 0.045090.04512 18.828 18.835 -0.007 1 2 1 4.50296 4.50203 0.00093 0.049320.04934 19.699 19.703 -0.004 2 0 0 4.42907 4.43070 -0.00163 0.050980.05094 20.031 20.024 0.007 2 1 0 4.27679 4.27767 -0.00089 0.054670.05465 20.752 20.748 0.004 0 4 0 4.10307 4.10463 -0.00157 0.059400.05935 21.641 21.633 0.008 1 3 -1 3.96328 3.96306 0.00022 0.063660.06367 22.414 22.415 -0.001 2 2 0 3.89907 3.89905 0.00002 0.065780.06578 22.788 22.788 0.000 1 3 1 3.83859 3.83803 0.00055 0.067870.06789 23.152 23.155 -0.003 2 1 -1 3.77809 3.77721 0.00088 0.070060.07009 23.528 23.534 -0.006 1 4 0 3.72442 3.72448 -0.00006 0.072090.07209 23.872 23.872 0.000 0 0 2 3.56308 3.56627 -0.00319 0.078770.07863 24.970 24.947 0.023 2 1 1 3.56866 -0.00558 0.07852 24.930 0.040 0 4 1 3.55759 0.00548 0.07901 25.009 -0.039 2 2 -1 3.50848 3.50890 -0.00042 0.081240.08122 25.365 25.362 0.003 0 1 2 3.48363 3.48500 -0.00138 0.082400.08234 25.549 25.539 0.010 * NUMBER OF LINES .- INPUT DATA = 20 .- CALCULATED = 32 * MEAN ABSOLUTE DISCREPANCIES =0.2948E-04 =0.5738E-02 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.6500E-01 * FIGURES OF MERIT 1.- M( 20) = 43.7 (REF. 4) 2.- F( 20) = 108.9(0.0057, 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. ITERATION NUMBER AT EACH DICHOTOMY LEVEL : 1724 410 43 9 10 1 1 END OF SEARCH FOR MONOCLINIC SOLUTIONS ************************************** --- CALCULATION TIME FOR SEARCH DOWN TO MONOCLINIC SYMMETRY : 0.780 SEC. --- T O T A L CALCULATION TIME : 0.7800 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.