1 -------------------------------------------------------------------- | *** Bethanechol C2 *** | -------------------------------------------------------------------- INPUT DATA ********** EXPERIMENTAL EXPERIMENTAL 2-THETA ERROR 6.590 0.030 9.317 0.030 10.749 0.030 13.035 0.030 13.501 0.030 14.657 0.030 15.392 0.030 16.363 0.030 17.319 0.030 18.825 0.030 19.630 0.030 20.031 0.030 20.741 0.030 21.622 0.030 22.408 0.030 23.124 0.030 23.514 0.030 23.879 0.030 24.985 0.030 25.550 0.030 ****************************************** ------- 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 = 1.541800 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: 4 ************************************************************ ** ** ** 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 : 4 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 : 8 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 : 18 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 : 32 0 0 0 0 0 0 NO SOLUTION HEXAGONAL SYSTEM ---------------- ITERATION NUMBER AT EACH DICHOTOMY LEVEL : 2 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 : 15 0 0 0 0 0 0 NO SOLUTION HEXAGONAL SYSTEM ---------------- ITERATION NUMBER AT EACH DICHOTOMY LEVEL : 4 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: 0.110 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 : 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 ITERATION NUMBER AT EACH DICHOTOMY LEVEL : 77 1 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 : 419 10 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 : 888 123 4 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 : 1443 463 32 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 : 1752 939 65 3 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 : 948 485 48 3 0 0 0 NO SOLUTION END OF SEARCH FOR ORTHORHOMBIC SOLUTION(S) ------------------------------------------ --- TIME FOR SEARCH DOWN TO ORTHORHOMBIC SYMMETRY: 0.250 SEC SEARCH OF MONOCLINIC SOLUTION(S) ******************************** SEARCH OF MONOCLINIC SOLUTION(S) WITHIN THE LIMITS ON LINEAR PARAMETERS *********************************************************************** (SLIGHT TOLERANCE ACCEPTED): AMAX= 25.000 BMAX= 25.000 CMAX= 25.000 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 : 319 4 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 : 17643 9859 785 32 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= 8.8792 B=16.4208 C= 7.1440 BETA= 93.794 VOLUME=1039.33 STANDARD DEVIATIONS : 0.0051 0.0089 0.0042 0.060 REFINED ZERO-POINT SHIFT : 0.0286 deg. 2-theta REDUCED CELL : A= 7.1440 B=16.4208 C= 8.8792 BETA= 93.794 VOLUME=1039.33 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. ( 0 1 0) 13.41234 **************** 6.590 -1.237 ( 1 0 0) 9.49190 **************** 9.317 0.638 0 2 0 8.23038 8.23217 -0.00179 10.749 10.747 0.002 *( 0 1 1) 6.79167 **************** 13.035 0.478* 0 1 1 6.55828 6.55257 0.00571 13.501 13.513 -0.012 1 2 0 6.04353 6.03376 0.00976 14.657 14.681 -0.024 1 0 -1 5.75655 5.75312 0.00343 15.392 15.401 -0.009 1 1 -1 5.41707 5.43004 -0.01297 16.363 16.324 0.039 1 1 1 5.12015 5.12325 -0.00310 17.319 17.308 0.011 1 2 -1 4.71380 4.71282 0.00098 18.825 18.829 -0.004 ( 1 2 1) 4.52227 **************** 19.630 0.063 2 0 0 4.43264 4.43611 -0.00348 20.031 20.015 0.016 2 1 0 4.28248 4.28278 -0.00031 20.741 20.739 0.002 0 4 0 4.10993 4.11056 -0.00063 21.622 21.619 0.003 1 3 -1 3.96752 3.96707 0.00045 22.408 22.411 -0.003 1 3 1 3.84626 3.84254 0.00373 23.124 23.147 -0.023 2 1 -1 3.78335 3.77993 0.00342 23.514 23.536 -0.022 1 4 0 3.72634 3.72917 -0.00283 23.879 23.861 0.018 0 0 2 3.56384 3.56818 -0.00435 24.985 24.954 0.031 0 4 1 3.56144 0.00239 25.002 -0.017 0 1 2 3.48629 3.48690 -0.00060 25.550 25.546 0.004 * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 16 .- LINES CALCULATED = 32 * MEAN ABSOLUTE DISCREPANCIES =0.6379E-04 =0.1304E-01 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.4502E-01 * FIGURES OF MERIT 1.- M( 16) = 20.2 2.- F( 16) = 38.3(0.0130, 32) --------- 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 : 31623 64274 19132 1591 144 55 22 END OF SEARCH FOR MONOCLINIC SOLUTIONS -------------------------------------- --- T O T A L CALCULATION TIME : 12.900 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.