ICDD 46-1964 Indexing benchmark B-2 20 2 0 0 0 0 1 0 20. 20. 20. 800. 1200. 90. 120. 1.5418 0. 0. 0. 0.05 0. 0 0 1 13.601 14.757 15.492 16.463 17.419 18.925 19.730 20.131 20.841 22.508 23.224 23.614 23.979 25.085 25.650 26.796 27.407 28.262 29.724 31.220 1 -------------------------------------------------------------------- | ICDD 46-1964 Indexing benchmark B-2 | -------------------------------------------------------------------- INPUT DATA ********** EXPERIMENTAL EXPERIMENTAL 2-THETA ERROR 13.601 0.050 14.757 0.050 15.492 0.050 16.463 0.050 17.419 0.050 18.925 0.050 19.730 0.050 20.131 0.050 20.841 0.050 22.508 0.050 23.224 0.050 23.614 0.050 23.979 0.050 25.085 0.050 25.650 0.050 26.796 0.050 27.407 0.050 28.262 0.050 29.724 0.050 31.220 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 = 1.541800 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: 0 ************************************************************ ** ** ** ATTENTION : VOS DONNEES SONT-ELLES IRREPROCHABLES ? ** ** WARNING : ARE YOUR DATA IRREPROACHABLE ? ** ** ** ************************************************************ SEARCH OF MONOCLINIC SOLUTION(S) ******************************** SEARCH OF MONOCLINIC SOLUTION(S) WITHIN THE LIMITS ON LINEAR PARAMETERS *********************************************************************** (SLIGHT TOLERANCE ACCEPTED): AMAX= 13.568 BMAX= 13.568 CMAX= 13.568 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. ITERATION NUMBER AT EACH DICHOTOMY LEVEL : 3702 3078 369 22 0 0 0 NO SOLUTION ====> EXTENSION OF THE SEARCH OF MONOCLINIC SOLUTION(S) WITHIN THE LIMITS ON LINEAR PARAMETERS : A MAX = 20.000 B MAX = 20.000 C MAX = 20.000 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= 8.8693 B=16.4014 C= 7.1385 BETA= 93.789 VOLUME=1036.15 STANDARD DEVIATIONS : 0.0057 0.0117 0.0044 0.053 REFINED ZERO-POINT SHIFT :-0.0430 deg. 2-theta REDUCED CELL : A= 7.1385 B=16.4014 C= 8.8693 BETA= 93.789 VOLUME=1036.15 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. 0 1 1 6.51028 6.51278 -0.00250 13.601 13.596 0.005 1 2 0 6.00280 5.99776 0.00503 14.757 14.769 -0.012 1 0 -1 5.71962 5.72129 -0.00167 15.492 15.487 0.005 0 2 1 5.38439 5.36371 0.02069 16.463 16.527 -0.064 1 0 1 5.36407 0.02032 16.526 -0.063 1 1 -1 5.40129 -0.01689 16.411 0.052 1 1 1 5.09098 5.09773 -0.00675 17.419 17.396 0.023 1 2 -1 4.68911 4.69035 -0.00124 18.925 18.920 0.005 1 2 1 4.49957 4.48750 0.01207 19.730 19.784 -0.054 2 0 0 4.41084 4.41556 -0.00472 20.131 20.109 0.022 2 1 0 4.26215 4.26346 -0.00131 20.841 20.835 0.006 1 3 -1 3.95012 3.95039 -0.00027 22.508 22.506 0.002 1 3 1 3.82993 3.82694 0.00299 23.224 23.242 -0.018 2 1 -1 3.76755 3.76463 0.00293 23.614 23.633 -0.019 1 4 0 3.71102 3.71384 -0.00282 23.979 23.961 0.018 0 0 2 3.54986 3.55541 -0.00556 25.085 25.045 0.040 0 4 1 3.54761 0.00224 25.101 -0.016 2 1 1 3.55873 -0.00887 25.021 0.064 0 1 2 3.47293 3.47458 -0.00166 25.650 25.638 0.012 1 4 -1 3.32695 3.33067 -0.00372 26.796 26.766 0.030 2 2 1 3.33093 -0.00398 26.763 0.033 0 2 2 3.25415 3.26164 -0.00749 27.407 27.343 0.064 1 4 1 3.25569 -0.00154 27.394 0.013 2 3 -1 3.15762 3.15684 0.00078 28.262 28.269 -0.007 1 2 2 3.00555 3.00170 0.00385 29.724 29.763 -0.039 2 4 0 3.00334 0.00221 29.746 -0.022 2 0 -2 2.86486 2.86471 0.00015 31.220 31.222 -0.002 * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 20 .- LINES CALCULATED = 54 * MEAN ABSOLUTE DISCREPANCIES =0.9324E-04 =0.1724E-01 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.6500E-01 * FIGURES OF MERIT 1.- M( 20) = 12.1 2.- F( 20) = 21.5(0.0172, 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. ITERATION NUMBER AT EACH DICHOTOMY LEVEL : 5496 4877 796 69 21 2 1 END OF SEARCH FOR MONOCLINIC SOLUTIONS -------------------------------------- --- T O T A L CALCULATION TIME : 2.020 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.