For UPPW-6, McMaille does not provide the orthorhombic cell in black-box mode, probably because the time allowed for Monte Carlo in the range 1000-1500 A**3 should be enlarged... However, McMaille provides a convincing monoclinic cell, half the orthorhombic cell volume, suggesting that the orthorhombic cell is probably C-centered. The orthorhombic cell is provided by McMaille in manual mode. Now is it orthorhombic or monoclinic ?? Nobody can be sure before solving the structure... Black-box mode : ================================================================= McMaille version 3.04 by A. Le Bail - 2002 - alb@cristal.org ================================================================= Using generic filename : 53-1910 16-Oct-2003 16 hour 26 min 42 Sec 53-1910 Wavelength : 1.54180 Zeropoint : 0.0000 =============================================================================== -- Black box Monte Carlo search -- =============================================================================== Width of the columnar profile shape, W = 0.3002 Max non-indexed reflections, NIND = 2 Min/Max a,b,c, V 2.000000 30.00000 8.000000 27000.00 Min/Max volumes 8.000000 27000.00 Min/Max Rp, Rmaxref 2.0000000E-02 0.1500000 0.4000000 Steps on (a,b,c) and angles 2.0000000E-02 5.0000001E-02 N of runs in cubic : 1 N of runs in hex/tetragonal : 10 N of runs in orthorhombic : 10x4 N of runs in monoclinic : 20x4 N of runs in triclinic : 20x4 Nmax of MC events in cubic 10000.0000000000 Nmax of MC events in tetra/hexa/rh 200000.000000000 Nmax of MC events in orthorhombic 2000000.00000000 Nmax of MC events in monoclinic 8000000.00000000 Nmax of MC events in triclinic 80000000.0000000 2-THETA d(A) Iobs W 11.580 7.6416 11.000 0.300 13.810 6.4122 23.000 0.300 15.270 5.8023 100.000 0.300 19.900 4.4615 17.000 0.300 21.200 4.1908 40.000 0.300 21.680 4.0991 4.000 0.300 22.160 4.0114 4.000 0.300 23.320 3.8144 7.000 0.300 25.410 3.5052 10.000 0.300 26.910 3.3131 15.000 0.300 27.840 3.2045 4.000 0.300 28.280 3.1556 6.000 0.300 28.800 3.0998 5.000 0.300 30.850 2.8984 54.000 0.300 32.300 2.7715 3.000 0.300 33.290 2.6913 6.000 0.300 35.950 2.4980 6.000 0.300 38.310 2.3494 6.000 0.300 39.130 2.3020 5.000 0.300 40.900 2.2064 8.000 0.300 Dmin = 2.186418 16-Oct-2003 16 hour 26 min 42 Sec =============================================================================== RESULTS - RESULTS - RESULTS - RESULTS =============================================================================== More than 10000 good cells = STOP =============================================================================== FINAL LIST OF CELL PROPOSALS, sorted by Rp : =============================================================================== Rp Vol Vol/V1 Ind Nsol a b c alpha beta gamma Monoclinic cells 0.029 1377.711 1.00 20 1 15.6001 8.9253 10.1082 90.000 101.793 90.000 0.033 688.919 0.50 20 1 10.1093 8.9240 8.3838 90.000 114.377 90.000 0.034 689.647 0.50 20 1 8.3833 8.9221 10.1366 90.000 114.550 90.000 0.050 1450.606 1.05 20 6 13.6361 9.2192 11.5429 90.000 91.498 90.000 0.050 1619.639 1.18 20 1 13.7292 9.2100 12.8683 90.000 95.502 90.000 0.054 1320.422 0.96 19 1 16.0505 8.9210 9.2747 90.000 96.130 90.000 0.056 1622.214 1.18 19 7 11.9019 15.2744 8.9943 90.000 97.202 90.000 0.056 1466.943 1.06 20 2 12.9847 8.9197 13.4157 90.000 109.249 90.000 0.058 1432.847 1.04 20 1 13.1035 8.9201 12.8884 90.000 107.985 90.000 0.059 1209.458 0.88 20 1 12.0787 9.9569 10.1899 90.000 99.282 90.000 0.060 1226.490 0.89 20 1 15.3430 7.6195 10.5175 90.000 94.049 90.000 McMaille in manual mode : ================================================================= McMaille version 3.04 by A. Le Bail - 2002 - alb@cristal.org ================================================================= Using generic filename : 53-1910-new 24-Nov-2003 9 hour 17 min 52 Sec 53-1910 Wavelength : 1.54180 Zeropoint : 0.0180 =============================================================================== Monte Carlo cell generation =============================================================================== Width of the columnar profile shape, W = 0.3000 Max non-indexed reflections, NIND = 6 Min/Max a,b,c, V 3.000000 20.00000 1000.000 1500.000 Min/Max volumes 1000.000 1500.000 Min/Max Rp, Rmaxref 2.0000000E-02 0.1500000 0.5000000 N of runs 20 N of MC events in cubic 200.000000000000 N of MC events in tetra/hexa 10000.0000000000 N of MC events in orthorhombic 500000.000000000 N of MC events in monoclinic 25000000.0000000 N of MC events in triclinic 1250000000.00000 WARNING - WARNING - WARNING - WARNING - WARNING EXPECTED total number of tests 1.0000000E+07 EXPECTED TOTAL CPU TIME FOR A 2.4GHz: Seconds: 500.0000 Minutes: 8.333333 Hours: 0.1388889 Days: 5.7870368E-03 Years: 1.5854896E-05 2-THETA d(A) Iobs W 11.598 7.6297 11.000 0.300 13.828 6.4039 23.000 0.300 15.288 5.7955 100.000 0.300 19.918 4.4575 17.000 0.300 21.218 4.1873 40.000 0.300 21.698 4.0957 4.000 0.300 22.178 4.0081 4.000 0.300 23.338 3.8115 7.000 0.300 25.428 3.5027 10.000 0.300 26.928 3.3109 15.000 0.300 27.858 3.2025 4.000 0.300 28.298 3.1537 6.000 0.300 28.818 3.0979 5.000 0.300 30.868 2.8967 54.000 0.300 32.318 2.7700 3.000 0.300 33.308 2.6899 6.000 0.300 35.968 2.4968 6.000 0.300 38.328 2.3483 6.000 0.300 39.148 2.3010 5.000 0.300 40.918 2.2055 8.000 0.300 41.848 2.1586 9.000 0.300 44.468 2.0373 8.000 0.300 45.568 1.9907 10.000 0.300 47.078 1.9303 4.000 0.300 Dmin = 1.910275 24-Nov-2003 9 hour 17 min 52 Sec =============================================================================== RESULTS - RESULTS - RESULTS - RESULTS =============================================================================== =============================================================================== FINAL LIST OF CELL PROPOSALS, sorted by Rp : =============================================================================== Rp Vol Vol/V1 Ind Nsol a b c alpha beta gamma Orthorhombic cells 0.042 1374.851 1.00 24 6 18.4154 8.9148 8.3745 90.000 90.000 90.000 0.130 1478.195 1.08 22 1 11.5905 16.5988 7.6834 90.000 90.000 90.000 WARNING - WARNING - WARNING : Same solution found Nsol = 6 times, you should probably reduce the test numbers... "Best" cell with smallest Rp : ------------------------------ PROGRAM *** CELREF *** (J.LAUGIER & A.FILHOL 10/78) OBSERVABLE NUMBER : 24 ITERATION NUMBER : 10 REFINEMENT CONSTRAINTS : NO INITIAL VALUES : ZERO LAMBDA A B C ALPHA BETA GAMMA 1. 0. 1. 1. 1. 0. 0. 0. 0.000 1.5418 18.4154 8.9148 8.3745 90.000 90.000 90.000 RECIPROCAL CELL : 0.05430 0.11217 0.11941 90.000 90.000 90.000 VOLUME (A**3) : 1374.851 NUMBER OF INDEPENDENT PARAMETERS : 4 FINAL VALUES : (STANDARD DEVIATIONS : 2nd LINE) ZERO LAMBDA A B C ALPHA BETA GAMMA 0.013 1.5418 18.4091 8.9099 8.3683 90.000 90.000 90.000 0.009 0.0000 0.0067 0.0036 0.0025 0.000 0.000 0.000 RECIPROCAL CELL : 0.05432 0.11223 0.11950 90.000 90.000 90.000 VOLUME (A**3) : 1372.599 H K L TH(OBS) TH-ZERO TH(CALC) DIFF. 1 0 1 11.598 11.611 11.616 -0.005 2 1 0 13.828 13.841 13.832 0.009 1 1 1 15.288 15.301 15.302 -0.001 0 2 0 19.918 19.931 19.930 0.001 0 0 2 21.218 21.231 21.234 -0.003 4 1 0 21.698 21.711 21.734 -0.023 2 2 0 22.178 22.191 22.168 0.023 2 0 2 23.338 23.351 23.353 -0.002 2 1 2 25.428 25.441 25.430 0.011 3 2 1 26.928 26.941 26.928 0.013 4 2 0 27.858 27.871 27.872 -0.001 5 1 1 28.298 28.311 28.312 -0.001 4 0 2 28.818 28.831 28.837 -0.006 2 2 2 30.868 30.881 30.886 -0.005 1 3 1 32.318 32.331 32.352 -0.021 5 2 1 33.308 33.321 33.336 -0.015 4 3 0 35.968 35.981 35.988 -0.007 5 2 2 38.328 38.341 38.322 0.019 8 0 0 39.148 39.161 39.146 0.015 3 2 3 40.918 40.931 40.905 0.026 5 1 3 41.848 41.861 41.876 -0.015 0 1 4 44.468 44.481 44.483 -0.002 5 2 3 45.568 45.581 45.599 -0.018 3 3 3 47.078 47.091 47.083 0.008 M(20) = 13.33 F(20) = 18.73 ( 0.0104, 103) Final Rp on the .prf = 0.1373915 =============================================================================== CELL PROPOSALS sorted by increasing volume : =============================================================================== Rp Vol Vol/V1 Ind Nsol a b c alpha beta gamma 0.042 1374.851 1.00 24 6 18.4154 8.9148 8.3745 90.000 90.000 90.000 0.130 1478.195 1.08 22 1 11.5905 16.5988 7.6834 90.000 90.000 90.000 WARNING - WARNING - WARNING : Same solution found Nsol = 6 times, you should probably reduce the test numbers... "Best" cell with smallest volume : --------------------------------- PROGRAM *** CELREF *** (J.LAUGIER & A.FILHOL 10/78) OBSERVABLE NUMBER : 23 ITERATION NUMBER : 10 REFINEMENT CONSTRAINTS : NO INITIAL VALUES : ZERO LAMBDA A B C ALPHA BETA GAMMA 1. 0. 1. 1. 1. 0. 0. 0. 0.000 1.5418 18.4154 8.9148 8.3745 90.000 90.000 90.000 RECIPROCAL CELL : 0.05430 0.11217 0.11941 90.000 90.000 90.000 VOLUME (A**3) : 1374.851 NUMBER OF INDEPENDENT PARAMETERS : 4 FINAL VALUES : (STANDARD DEVIATIONS : 2nd LINE) ZERO LAMBDA A B C ALPHA BETA GAMMA -0.006 1.5418 18.4111 8.9127 8.3732 90.000 90.000 90.000 0.010 0.0000 0.0077 0.0040 0.0026 0.000 0.000 0.000 RECIPROCAL CELL : 0.05432 0.11220 0.11943 90.000 90.000 90.000 VOLUME (A**3) : 1373.986 H K L TH(OBS) TH-ZERO TH(CALC) DIFF. 1 0 1 11.611 11.605 11.610 -0.005 2 1 0 13.841 13.835 13.829 0.005 1 1 1 15.301 15.295 15.295 -0.001 0 2 0 19.931 19.925 19.923 0.001 0 0 2 21.231 21.225 21.221 0.003 4 1 0 21.711 21.705 21.731 -0.026 2 2 0 22.191 22.185 22.162 0.023 2 0 2 23.351 23.345 23.341 0.004 2 1 2 25.441 25.435 25.418 0.017 3 2 1 26.941 26.935 26.920 0.014 4 2 0 27.871 27.865 27.866 -0.001 5 1 1 28.311 28.305 28.306 -0.002 4 0 2 28.831 28.825 28.826 -0.002 2 2 2 30.881 30.875 30.872 0.002 1 3 1 32.331 32.325 32.341 -0.017 5 2 1 33.321 33.315 33.328 -0.014 4 3 0 35.981 35.975 35.979 -0.004 1 2 3 38.341 38.335 38.365 -0.031 8 0 0 39.161 39.155 39.142 0.013 5 1 3 41.861 41.855 41.858 -0.003 0 1 4 44.481 44.475 44.456 0.019 2 1 4 45.581 45.575 45.592 -0.017 3 3 3 47.091 47.085 47.062 0.022 M(20) = 14.48 F(20) = 19.67 ( 0.0094, 108) =============================================================================== CELL PROPOSALS most frequently found : =============================================================================== Rp Vol Vol/V1 Ind Nsol a b c alpha beta gamma 0.042 1374.851 1.00 24 6 18.4154 8.9148 8.3745 90.000 90.000 90.000 =============================================================================== CELLS with small Rp2 + largest number of peak indexed =============================================================================== Rp2 is on peak indexed only, and width divided by 3, while Rp is on all peaks, and large width. Rp2 Vol Vol/V1 Ind Nsol a b c alpha beta gamma 0.126 1374.851 1.00 24 6 18.4154 8.9148 8.3745 90.000 90.000 90.000 =============================================================================== THE SELECTION OF THE "BEST" CELL smallest Rp ? smallest V ? highest symmetry ? etc ? DEPENDS ON YOU, EXCLUSIVELY. =============================================================================== 24-Nov-2003 9 hour 21 min 49 Sec