1 -------------------------------------------------------------------- | *** Bethanechol 4 *** | -------------------------------------------------------------------- INPUT DATA ********** EXPERIMENTAL EXPERIMENTAL 2-THETA ERROR 4.887 0.014 6.139 0.014 6.664 0.014 6.989 0.014 7.403 0.014 7.460 0.014 7.850 0.014 8.531 0.014 8.921 0.014 9.062 0.014 9.251 0.014 9.386 0.014 9.781 0.014 10.136 0.014 10.300 0.014 10.468 0.014 10.634 0.014 10.783 0.014 11.280 0.014 11.450 0.014 ****************************************** ------- PARAMETER LIMITS -------- -------- VOLUME LIMITS --------- | | | | | A MAXIMUM = 25.00 A | | | | B MAXIMUM = 25.00 A | | VOLUME MINIMUM = 0.00 A**3 | | C MAXIMUM = 25.00 A | | | | BETA MINIMUM = 90.00 Deg. | | VOLUME MAXIMUM = 2500.00 A**3 | | BETA MAXIMUM = 125.00 Deg. | | | | | | | ----------------------------------- ---------------------------------- WAVELENGTH = 0.699500 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: 0 ************************************************************ ** ** ** ATTENTION : VOS DONNEES 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 = 2500.00 A**3 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 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 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 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 VOLUME DOMAIN BEING SCANNED : =========================== LOWER BOUND = 1200.00 A**3 HIGHER BOUND = 1600.00 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 VOLUME DOMAIN BEING SCANNED : =========================== LOWER BOUND = 1600.00 A**3 HIGHER BOUND = 2000.00 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 VOLUME DOMAIN BEING SCANNED : =========================== LOWER BOUND = 2000.00 A**3 HIGHER BOUND = 2400.00 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 VOLUME DOMAIN BEING SCANNED : =========================== LOWER BOUND = 2400.00 A**3 HIGHER BOUND = 2500.00 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 END OF SEARCH FOR TETRAGONAL AND/OR HEXAGONAL SOLUTION(S) --------------------------------------------------------- --- TIME FOR SEARCH DOWN TO TETRAGONAL AND/OR HEXAGONAL SYMMETRY: 0.060 SEC SEARCH OF ORTHORHOMBIC SOLUTION(S) ********************************** VOLUME DOMAIN BEING SCANNED : =========================== LOWER BOUND = 0.00 A**3 HIGHER BOUND = 400.00 A**3 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 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 ITERATION NUMBER AT EACH DICHOTOMY LEVEL : 5 0 0 0 0 0 0 NO SOLUTION VOLUME DOMAIN BEING SCANNED : =========================== LOWER BOUND = 1200.00 A**3 HIGHER BOUND = 1600.00 A**3 ITERATION NUMBER AT EACH DICHOTOMY LEVEL : 18 0 0 0 0 0 0 NO SOLUTION VOLUME DOMAIN BEING SCANNED : =========================== LOWER BOUND = 1600.00 A**3 HIGHER BOUND = 2000.00 A**3 ITERATION NUMBER AT EACH DICHOTOMY LEVEL : 83 3 0 0 0 0 0 NO SOLUTION VOLUME DOMAIN BEING SCANNED : =========================== LOWER BOUND = 2000.00 A**3 HIGHER BOUND = 2400.00 A**3 ITERATION NUMBER AT EACH DICHOTOMY LEVEL : 121 2 0 0 0 0 0 NO SOLUTION VOLUME DOMAIN BEING SCANNED : =========================== LOWER BOUND = 2400.00 A**3 HIGHER BOUND = 2500.00 A**3 ITERATION NUMBER AT EACH DICHOTOMY LEVEL : 69 1 0 0 0 0 0 NO SOLUTION END OF SEARCH FOR ORTHORHOMBIC SOLUTION(S) ------------------------------------------ --- TIME FOR SEARCH DOWN TO ORTHORHOMBIC SYMMETRY: 0.180 SEC SEARCH OF MONOCLINIC SOLUTION(S) ******************************** SEARCH OF MONOCLINIC SOLUTION(S) WITHIN THE LIMITS ON LINEAR PARAMETERS *********************************************************************** (SLIGHT TOLERANCE ACCEPTED): AMAX= 16.953 BMAX= 16.953 CMAX= 16.953 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 : 2 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 : 498 9 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= 8.8754 B=16.4091 C= 7.1345 BETA= 93.830 VOLUME=1036.73 STANDARD DEVIATIONS : 0.0005 0.0010 0.0005 0.006 REFINED ZERO-POINT SHIFT : 0.0001 deg. 2-theta REDUCED CELL : A= 7.1345 B=16.4091 C= 8.8754 BETA= 93.830 VOLUME=1036.73 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. 0 2 0 8.20351 8.20466 -0.00115 4.887 4.886 0.001 0 1 1 6.53161 6.53059 0.00102 6.139 6.140 -0.001 1 2 0 6.01756 6.01856 -0.00101 6.664 6.663 0.001 1 0 -1 5.73805 5.73861 -0.00056 6.989 6.988 0.001 1 1 -1 5.41757 5.41691 0.00066 7.403 7.404 -0.001 0 2 1 5.37624 5.37689 -0.00065 7.460 7.459 0.001 1 0 1 5.37571 0.00052 7.461 -0.001 1 1 1 5.10952 5.10856 0.00096 7.850 7.851 -0.001 1 2 -1 4.70231 4.70249 -0.00018 8.531 8.531 0.000 1 2 1 4.49713 4.49650 0.00063 8.921 8.922 -0.001 2 0 0 4.42730 4.42782 -0.00052 9.062 9.061 0.001 0 3 1 4.33704 4.33725 -0.00021 9.251 9.251 0.000 2 1 0 4.27480 4.27492 -0.00013 9.386 9.386 0.000 0 4 0 4.10256 4.10230 0.00025 9.781 9.782 -0.001 1 3 -1 3.95923 3.95932 -0.00010 10.136 10.136 0.000 2 2 0 3.89635 3.89659 -0.00024 10.300 10.299 0.001 1 3 1 3.83399 3.83401 -0.00002 10.468 10.468 0.000 2 1 -1 3.77431 3.77385 0.00046 10.634 10.635 -0.001 1 4 0 3.72230 3.72231 0.00000 10.783 10.783 0.000 0 0 2 3.55879 3.55930 -0.00051 11.280 11.278 0.002 0 4 1 3.55434 0.00445 11.294 -0.014 2 1 1 3.56480 -0.00601 11.261 0.019 2 2 -1 3.50613 3.50593 0.00020 11.450 11.451 -0.001 * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 20 .- LINES CALCULATED = 31 * MEAN ABSOLUTE DISCREPANCIES =0.8118E-05 =0.7535E-03 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.2862E-01 * FIGURES OF MERIT 1.- M( 20) = 161.6 2.- F( 20) = 856.2(0.0008, 31) --------- 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 : 1863 206 21 4 1 1 1 END OF SEARCH FOR MONOCLINIC SOLUTIONS -------------------------------------- --- T O T A L CALCULATION TIME : 1.730 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.