1 -------------------------------------------------------------------- | *** Bethanechol D2 *** | -------------------------------------------------------------------- INPUT DATA ********** EXPERIMENTAL EXPERIMENTAL 2-THETA ERROR 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 22.408 0.030 23.124 0.030 23.514 0.030 23.879 0.030 24.985 0.030 25.550 0.030 26.696 0.030 27.307 0.030 28.162 0.030 29.624 0.030 31.120 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: 1 ************************************************************ ** ** ** 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 : 2 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 : 5 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 : 8 0 0 0 0 0 0 NO SOLUTION HEXAGONAL SYSTEM ---------------- ITERATION NUMBER AT EACH DICHOTOMY LEVEL : 1 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 : 21 0 0 0 0 0 0 NO SOLUTION HEXAGONAL SYSTEM ---------------- ITERATION NUMBER AT EACH DICHOTOMY LEVEL : 3 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 : 12 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 END OF SEARCH FOR TETRAGONAL AND/OR HEXAGONAL SOLUTION(S) --------------------------------------------------------- --- TIME FOR SEARCH DOWN TO TETRAGONAL AND/OR HEXAGONAL SYMMETRY: 0.080 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 : 78 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 : 321 16 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 : 665 73 2 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 : 1105 277 3 1 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 : 1376 583 23 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 : 761 311 22 0 0 0 0 NO SOLUTION END OF SEARCH FOR ORTHORHOMBIC SOLUTION(S) ------------------------------------------ --- TIME FOR SEARCH DOWN TO ORTHORHOMBIC SYMMETRY: 0.230 SEC SEARCH OF MONOCLINIC SOLUTION(S) ******************************** SEARCH OF MONOCLINIC SOLUTION(S) WITHIN THE LIMITS ON LINEAR PARAMETERS *********************************************************************** (SLIGHT TOLERANCE ACCEPTED): AMAX= 13.646 BMAX= 13.646 CMAX= 13.646 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 : 406 12 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 : 7260 3243 120 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. 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 : 10741 20957 3490 134 3 0 0 NO SOLUTION VOLUME DOMAIN BEING SCANNED : =========================== LOWER BOUND = 1200.00 A**3 HIGHER BOUND = 1600.00 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 : 6858 25538 10895 976 48 6 0 NO SOLUTION VOLUME DOMAIN BEING SCANNED : =========================== LOWER BOUND = 1600.00 A**3 HIGHER BOUND = 2000.00 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 : 3455 21066 22582 5093 844 172 82 NO SOLUTION VOLUME DOMAIN BEING SCANNED : =========================== LOWER BOUND = 2000.00 A**3 HIGHER BOUND = 2400.00 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 : 1370 10566 23067 9805 1933 615 265 NO SOLUTION VOLUME DOMAIN BEING SCANNED : =========================== LOWER BOUND = 2400.00 A**3 HIGHER BOUND = 2500.00 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 : 296 1790 4245 1863 388 71 19 NO SOLUTION ====> EXTENSION OF THE SEARCH OF MONOCLINIC SOLUTION(S) WITHIN THE LIMITS ON LINEAR PARAMETERS : A MAX = 21.646 B MAX = 21.646 C MAX = 21.646 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 : 190 2 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 : 10683 6386 226 1 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= 8.8801 B=16.4224 C= 7.1430 BETA= 93.803 VOLUME=1039.38 STANDARD DEVIATIONS : 0.0048 0.0095 0.0038 0.048 REFINED ZERO-POINT SHIFT : 0.0285 deg. 2-theta REDUCED CELL : A= 7.1430 B=16.4224 C= 8.8801 BETA= 93.803 VOLUME=1039.38 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. 0 1 1 6.55828 6.55175 0.00652 13.501 13.515 -0.014 1 2 0 6.04353 6.03429 0.00924 14.657 14.680 -0.023 1 0 -1 5.75655 5.75325 0.00330 15.392 15.401 -0.009 1 1 -1 5.41707 5.43021 -0.01314 16.363 16.323 0.040 1 1 1 5.12015 5.12263 -0.00249 17.319 17.311 0.008 1 2 -1 4.71380 4.71303 0.00076 18.825 18.828 -0.003 ( 1 2 1) 4.52227 **************** 19.630 0.064 2 0 0 4.43264 4.43649 -0.00385 20.031 20.013 0.018 2 1 0 4.28248 4.28315 -0.00068 20.741 20.738 0.003 1 3 -1 3.96752 3.96731 0.00021 22.408 22.409 -0.001 1 3 1 3.84626 3.84243 0.00383 23.124 23.147 -0.023 2 1 -1 3.78335 3.78031 0.00303 23.514 23.533 -0.019 1 4 0 3.72634 3.72951 -0.00317 23.879 23.858 0.021 0 0 2 3.56384 3.56761 -0.00378 24.985 24.958 0.027 0 4 1 3.56155 0.00229 25.001 -0.016 0 1 2 3.48629 3.48638 -0.00008 25.550 25.549 0.001 1 4 -1 3.33918 3.34335 -0.00417 26.696 26.662 0.034 2 2 1 3.34298 -0.00380 26.665 0.031 1 4 1 3.26584 3.26757 -0.00173 27.307 27.292 0.015 2 3 -1 3.16860 3.16849 0.00011 28.162 28.163 -0.001 2 4 0 3.01547 3.01416 0.00131 29.624 29.637 -0.013 2 0 -2 2.87384 2.87391 -0.00007 31.120 31.119 0.001 * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 19 .- LINES CALCULATED = 54 * MEAN ABSOLUTE DISCREPANCIES =0.7261E-04 =0.1364E-01 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.4502E-01 * FIGURES OF MERIT 1.- M( 19) = 15.4 2.- F( 19) = 25.8(0.0136, 54) --------- 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 : 20304 41019 7840 404 20 2 1 END OF SEARCH FOR MONOCLINIC SOLUTIONS -------------------------------------- --- T O T A L CALCULATION TIME : 22.710 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.