1 -------------------------------------------------------------------- | *** Bethanechol A2 *** | -------------------------------------------------------------------- INPUT DATA ********** EXPERIMENTAL EXPERIMENTAL 2-THETA ERROR 6.690 0.030 9.417 0.030 10.849 0.030 13.135 0.030 13.601 0.030 14.757 0.030 15.492 0.030 16.463 0.030 17.419 0.030 18.925 0.030 19.730 0.030 20.131 0.030 20.841 0.030 21.722 0.030 22.508 0.030 23.224 0.030 23.614 0.030 23.979 0.030 25.085 0.030 25.650 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 : 1 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 : 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 = 1600.00 A**3 HIGHER BOUND = 2000.00 A**3 TETRAGONAL SYSTEM ----------------- ITERATION NUMBER AT EACH DICHOTOMY LEVEL : 9 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 : 23 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 : 10 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 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 : 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 : 88 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 : 462 19 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 : 990 152 9 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 : 1584 461 33 3 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 : 1836 906 74 7 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 : 968 475 43 6 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 : 382 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 : 19489 11607 905 49 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= 8.8774 B=16.4172 C= 7.1388 BETA= 93.801 VOLUME=1038.13 STANDARD DEVIATIONS : 0.0052 0.0090 0.0034 0.061 REFINED ZERO-POINT SHIFT :-0.0655 deg. 2-theta REDUCED CELL : A= 7.1388 B=16.4172 C= 8.8774 BETA= 93.801 VOLUME=1038.13 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. ( 0 1 0) 13.21208 **************** 6.690 -1.242 ( 1 0 0) 9.39133 **************** 9.417 0.634 0 2 0 8.15474 8.15918 -0.00444 10.849 10.843 0.006 *( 0 1 1) 6.74019 **************** 13.135 0.481* 0 1 1 6.51028 6.50324 0.00705 13.601 13.616 -0.015 1 2 0 6.00280 5.99427 0.00852 14.757 14.778 -0.021 1 0 -1 5.71962 5.71577 0.00385 15.492 15.502 -0.010 1 1 -1 5.38439 5.39680 -0.01241 16.463 16.425 0.038 1 1 1 5.09098 5.09295 -0.00197 17.419 17.412 0.007 1 2 -1 4.68911 4.68782 0.00130 18.925 18.930 -0.005 ( 1 2 1) 4.49957 **************** 19.730 0.066 2 0 0 4.41084 4.41464 -0.00379 20.131 20.114 0.017 2 1 0 4.26215 4.26275 -0.00060 20.841 20.838 0.003 0 4 0 4.09124 4.09208 -0.00084 21.722 21.718 0.005 1 3 -1 3.95012 3.94938 0.00073 22.508 22.512 -0.004 1 3 1 3.82993 3.82564 0.00429 23.224 23.250 -0.026 2 1 -1 3.76755 3.76403 0.00352 23.614 23.636 -0.022 1 4 0 3.71102 3.71394 -0.00291 23.979 23.960 0.019 0 0 2 3.54986 3.55238 -0.00253 25.085 25.067 0.018 0 4 1 3.54708 0.00278 25.105 -0.020 0 1 2 3.47293 3.47184 0.00109 25.650 25.658 -0.008 * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 16 .- LINES CALCULATED = 32 * MEAN ABSOLUTE DISCREPANCIES =0.6979E-04 =0.1412E-01 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.4502E-01 * FIGURES OF MERIT 1.- M( 16) = 18.6 2.- F( 16) = 35.4(0.0141, 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. M O N O C L I N I C S Y S T E M DIRECT PARAMETERS : A=17.7745 B= 4.8746 C=13.6774 BETA=104.064 VOLUME=1149.54 STANDARD DEVIATIONS : 0.0112 0.0039 0.0157 0.074 REFINED ZERO-POINT SHIFT :-0.0479 deg. 2-theta REDUCED CELL : A=13.6774 B= 4.8746 C=17.7745 BETA=104.064 VOLUME=1149.54 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. 0 0 1 13.21208 13.17278 0.03930 6.690 6.710 -0.020 1 0 1 9.39133 9.41383 -0.02250 9.417 9.394 0.023 2 0 -1 8.15474 8.15971 -0.00497 10.849 10.842 0.007 1 0 -2 6.74019 6.74225 -0.00206 13.135 13.131 0.004 2 0 1 6.51028 6.51623 -0.00595 13.601 13.589 0.012 2 0 -2 6.00280 5.99109 0.01170 14.757 14.786 -0.029 1 0 2 5.71962 5.72365 -0.00403 15.492 15.481 0.011 3 0 0 5.72953 -0.00991 15.465 0.027 ( 1 0 2) 5.38439 **************** 16.463 -0.982 ( 3 0 -2) 5.09098 **************** 17.419 0.423 1 1 0 4.68911 4.67901 0.01010 18.925 18.966 -0.041 1 1 -1 4.49957 4.50646 -0.00688 19.730 19.700 0.030 0 0 3 4.41084 4.41204 -0.00120 20.131 20.125 0.006 4 0 -1 4.41743 -0.00659 20.101 0.030 ( 2 1 0) 4.26215 **************** 20.841 0.142 4 0 -2 4.09124 4.08898 0.00226 21.722 21.734 -0.012 1 1 -2 3.95012 3.94693 0.00319 22.508 22.526 -0.018 4 0 1 3.82993 3.82698 0.00295 23.224 23.242 -0.018 ( 2 1 -2) 3.76755 **************** 23.614 -0.069 1 1 2 3.71102 3.70861 0.00242 23.979 23.995 -0.016 3 1 0 3.71020 0.00082 23.984 -0.005 5 0 -1 3.54986 3.54768 0.00218 25.085 25.101 -0.016 3 1 -2 3.47293 3.47862 -0.00569 25.650 25.607 0.043 * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 16 .- LINES CALCULATED = 44 * MEAN ABSOLUTE DISCREPANCIES =0.8534E-04 =0.1845E-01 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.4502E-01 * FIGURES OF MERIT 1.- M( 16) = 11.0 2.- F( 16) = 19.7(0.0185, 44) --------- 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 : 33078 70543 21463 2468 368 41 3 END OF SEARCH FOR MONOCLINIC SOLUTIONS -------------------------------------- --- T O T A L CALCULATION TIME : 13.830 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.