Results in black box mode from McMaille Given the density of that compound, the monoclinic cell proposal in second position appears to be a good candidate. However, one line is unindexed : 0.089 535.878 0.66 19 3 9.2078 6.1581 9.4951 90.000 95.539 90.000 Several of the triclinic cells may deserve testing by some whole powder pattern fitting as well (Pawley or Le Bail methods). ================================================================= McMaille version 3.04 by A. Le Bail - 2002 - alb@cristal.org ================================================================= Using generic filename : 52-0231 9-Oct-2003 11 hour 39 min 33 Sec delta-ZnP2O7 52-0231 Wavelength : 1.54060 Zeropoint : 0.0000 =============================================================================== -- Black box Monte Carlo search -- =============================================================================== Width of the columnar profile shape, W = 0.3000 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 WARNING : DATA were given as d(A) values 2-THETA d(A) Iobs W 18.776 4.7223 2.000 0.300 19.354 4.5825 61.000 0.300 20.291 4.3730 7.000 0.300 21.961 4.0441 100.000 0.300 23.714 3.7489 47.000 0.300 25.717 3.4613 75.000 0.300 29.306 3.0451 17.000 0.300 30.824 2.8985 7.000 0.300 31.897 2.8034 25.000 0.300 32.723 2.7345 30.000 0.300 33.341 2.6852 8.000 0.300 36.501 2.4597 21.000 0.300 37.709 2.3836 7.000 0.300 38.400 2.3423 28.000 0.300 39.129 2.3003 13.000 0.300 40.342 2.2339 7.000 0.300 41.315 2.1835 2.000 0.300 42.059 2.1466 5.000 0.300 42.867 2.1080 5.000 0.300 43.532 2.0773 3.000 0.300 Dmin = 2.057300 9-Oct-2003 11 hour 39 min 33 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 Monoclinic cells 0.084 806.734 1.00 18 2 9.7664 9.0128 9.4063 90.000 103.005 90.000 0.089 535.878 0.66 19 3 9.2078 6.1581 9.4951 90.000 95.539 90.000 0.090 858.228 1.06 19 6 9.9447 9.8607 9.4958 90.000 112.830 90.000 0.093 758.319 0.94 19 1 9.3444 9.0659 9.1254 90.000 101.208 90.000 0.096 708.799 0.88 18 1 9.8858 8.9027 8.2263 90.000 101.764 90.000 0.100 854.629 1.06 19 8 9.6675 9.6486 9.3795 90.000 102.358 90.000 0.102 534.237 0.66 19 2 9.9408 6.1422 9.4904 90.000 112.787 90.000 0.102 794.093 0.98 18 3 9.8569 9.9603 8.6988 90.000 111.595 90.000 0.104 620.568 0.77 19 3 9.2091 9.0126 7.5123 90.000 95.563 90.000 0.105 908.073 1.13 19 3 9.9922 9.9162 9.3118 90.000 100.202 90.000 0.109 908.187 1.13 20 11 9.8911 9.7520 9.4823 90.000 96.809 90.000 0.113 825.686 1.02 19 2 9.8528 8.9725 9.5319 90.000 101.521 90.000 0.114 887.367 1.10 19 6 9.7317 9.9502 9.2509 90.000 97.864 90.000 0.114 776.294 0.96 19 7 9.2085 8.9195 9.4958 90.000 95.546 90.000 0.115 773.212 0.96 19 1 8.2257 9.9462 9.7418 90.000 104.042 90.000 0.116 572.116 0.71 19 1 9.9445 6.5735 9.4960 90.000 112.831 90.000 0.116 758.394 0.94 19 4 9.1821 9.0124 9.5551 90.000 106.437 90.000 0.117 711.471 0.88 20 2 9.4959 8.1749 9.2082 90.000 95.546 90.000 0.119 491.212 0.61 18 5 9.3457 6.4984 8.2472 90.000 101.269 90.000 0.119 751.333 0.93 18 1 9.7810 8.3788 9.1893 90.000 93.910 90.000 0.119 877.597 1.09 19 1 9.8516 10.0906 9.2939 90.000 108.214 90.000 0.121 774.142 0.96 18 1 10.0408 9.1652 8.4591 90.000 96.036 90.000 0.122 750.657 0.93 18 2 9.1679 9.1649 9.0886 90.000 100.586 90.000 0.122 721.848 0.89 18 3 8.7388 9.1649 9.5928 90.000 110.024 90.000 0.122 774.001 0.96 19 1 9.2041 8.9639 9.6047 90.000 102.378 90.000 0.123 423.332 0.52 18 9 9.2752 6.0876 7.5873 90.000 98.827 90.000 0.123 798.813 0.99 19 1 9.8908 9.9855 8.7384 90.000 112.244 90.000 0.124 540.327 0.67 18 4 8.7493 6.9224 8.9295 90.000 92.461 90.000 0.125 873.664 1.08 19 5 9.8726 9.7946 9.1312 90.000 98.323 90.000 0.125 832.719 1.03 18 2 9.1666 9.8944 9.4309 90.000 103.215 90.000 0.126 784.036 0.97 18 1 10.0004 9.1844 8.6069 90.000 97.348 90.000 0.126 877.981 1.09 19 1 9.8505 9.8391 9.1601 90.000 98.527 90.000 0.127 769.242 0.95 19 4 9.7468 9.8875 8.2263 90.000 104.000 90.000 0.130 388.126 0.48 19 4 9.4957 4.4596 9.2085 90.000 95.545 90.000 0.131 590.164 0.73 18 1 7.4973 9.1680 9.6041 90.000 116.621 90.000 0.131 909.131 1.13 19 3 9.4807 9.9378 9.7649 90.000 98.827 90.000 0.131 590.226 0.73 18 1 9.1629 9.1683 7.4960 90.000 110.401 90.000 0.132 747.737 0.93 18 2 9.3826 9.1257 8.9403 90.000 102.362 90.000 0.132 875.467 1.09 19 1 9.2081 10.0593 9.4959 90.000 95.545 90.000 0.134 712.521 0.88 19 5 8.3423 9.2965 9.3434 90.000 100.485 90.000 0.135 742.893 0.92 19 1 9.3793 9.0132 8.9939 90.000 102.294 90.000 0.135 767.119 0.95 18 4 9.5407 9.0959 9.2021 90.000 106.134 90.000 0.135 818.457 1.01 19 3 9.9306 8.9926 9.3745 90.000 102.136 90.000 0.135 713.817 0.88 20 1 9.4938 8.2036 9.2080 90.000 95.527 90.000 0.135 734.258 0.91 18 3 9.6601 9.0125 8.8891 90.000 108.419 90.000 0.135 949.263 1.18 19 1 9.8911 10.0508 9.6706 90.000 99.110 90.000 0.136 711.735 0.88 18 2 9.7789 8.9990 8.6298 90.000 110.415 90.000 0.136 797.285 0.99 18 3 9.9570 8.6353 9.4859 90.000 102.170 90.000 0.136 532.195 0.66 19 1 9.9503 6.1135 9.4916 90.000 112.820 90.000 0.136 778.926 0.97 19 2 9.8876 9.1651 8.9503 90.000 106.189 90.000 0.137 652.401 0.81 18 2 8.4876 8.3872 9.2605 90.000 98.254 90.000 0.137 835.164 1.04 19 2 9.4306 9.9315 9.1590 90.000 103.202 90.000 0.138 823.284 1.02 19 3 9.8406 9.8055 9.3928 90.000 114.720 90.000 0.138 755.831 0.94 19 2 9.1499 9.0128 9.5659 90.000 106.640 90.000 0.138 715.957 0.89 18 4 9.5077 9.1644 8.4583 90.000 103.720 90.000 0.139 714.878 0.89 18 1 9.0231 8.6568 9.3677 90.000 102.316 90.000 0.139 903.960 1.12 19 3 9.7790 9.9416 9.4074 90.000 98.739 90.000 0.140 623.869 0.77 19 3 7.5408 9.0085 9.2358 90.000 96.083 90.000 0.140 888.476 1.10 19 3 9.7871 9.9037 9.2654 90.000 98.387 90.000 0.140 808.502 1.00 18 2 9.7767 9.1650 9.2828 90.000 103.585 90.000 0.141 783.906 0.97 19 2 8.5825 9.9659 9.3531 90.000 101.508 90.000 0.141 667.957 0.83 18 2 8.5551 8.7410 9.4478 90.000 109.016 90.000 0.142 762.082 0.94 19 1 9.1664 9.0587 9.3682 90.000 101.572 90.000 0.142 788.956 0.98 18 1 9.9651 9.7887 8.2316 90.000 100.711 90.000 0.142 699.639 0.87 20 3 8.4424 9.2039 9.2376 90.000 102.911 90.000 0.143 739.494 0.92 18 6 9.6966 9.2963 8.6951 90.000 109.357 90.000 0.143 789.492 0.98 18 1 10.0329 9.1653 8.6813 90.000 98.512 90.000 0.145 762.685 0.95 18 2 10.0012 9.2966 8.3247 90.000 99.812 90.000 0.146 725.721 0.90 18 1 9.6936 8.0884 9.4984 90.000 102.975 90.000 0.148 615.528 0.76 19 1 9.1739 9.0918 7.4072 90.000 94.933 90.000 0.148 820.792 1.02 19 2 9.8562 8.9070 9.5421 90.000 101.530 90.000 0.149 779.664 0.97 18 1 8.5623 9.9348 9.7029 90.000 109.157 90.000 0.150 864.876 1.07 19 2 9.8939 9.7956 9.6258 90.000 112.016 90.000 Triclinic cells 0.081 284.942 1.00 19 3 7.0493 6.5709 6.2834 85.521 80.026 93.522 0.088 246.202 0.86 18 3 5.7601 6.8062 6.5183 88.056 103.641 83.409 0.089 236.697 0.83 18 1 6.9565 5.5620 6.3842 105.651 91.206 84.349 0.105 270.998 0.95 18 1 6.9451 6.7267 5.8755 82.126 86.275 86.711 0.106 299.377 1.05 19 3 6.9264 6.8749 6.3327 83.368 88.224 90.314 0.116 210.957 0.74 18 2 6.9479 4.9619 6.4638 71.819 91.305 94.855 0.117 289.707 1.02 18 1 7.2090 6.4707 6.3216 87.806 99.406 85.677 0.121 259.397 0.91 18 2 6.7569 6.0791 6.4293 99.789 93.750 86.693 0.121 257.151 0.90 18 2 6.9732 5.9571 6.3403 100.395 90.001 96.836 0.124 198.918 0.70 18 1 6.9515 4.9420 6.1121 72.062 91.938 85.916 0.125 289.020 1.01 20 3 7.0684 6.9493 5.9251 87.369 94.579 94.420 0.126 303.457 1.06 18 1 6.9472 6.7070 6.5365 90.825 94.166 87.522 0.126 225.876 0.79 18 2 6.9467 5.6102 6.1061 72.265 85.771 86.616 0.127 291.360 1.02 18 1 7.1052 6.9453 6.4811 69.233 90.533 102.344 0.128 214.336 0.75 18 1 5.6005 6.9364 6.4477 100.694 65.353 79.728 0.129 211.721 0.74 18 1 6.9366 5.2454 6.2173 110.308 93.523 87.810 0.130 273.870 0.96 19 3 6.9460 6.7715 5.8902 97.303 86.607 93.663 0.132 265.899 0.93 18 2 7.0010 5.9877 6.4808 81.824 81.719 91.034 0.134 234.080 0.82 19 2 6.9470 5.5096 6.3859 73.972 88.458 85.160 0.137 243.982 0.86 20 1 6.6446 6.0518 6.3416 75.551 89.606 98.486 0.141 278.008 0.98 18 2 6.8202 6.3872 6.4709 84.254 82.523 90.592 0.142 303.518 1.07 18 2 7.1054 6.9123 6.3704 84.682 88.924 102.819 0.144 312.408 1.10 18 2 6.9516 6.8061 6.6314 89.180 84.997 91.493 0.146 304.072 1.07 18 1 6.9369 6.5910 6.6720 92.648 89.119 93.677 0.147 249.782 0.88 18 1 6.8939 5.9591 6.2518 78.084 90.736 96.270 0.147 290.973 1.02 18 1 6.9389 6.8045 6.2046 95.416 91.023 86.165 0.149 270.306 0.95 18 2 7.0661 6.7916 5.8068 81.875 99.951 85.703 "Best" cell with smallest Rp : ------------------------------ PROGRAM *** CELREF *** (J.LAUGIER & A.FILHOL 10/78) OBSERVABLE NUMBER : 14 ITERATION NUMBER : 10 REFINEMENT CONSTRAINTS : NO INITIAL VALUES : ZERO LAMBDA A B C ALPHA BETA GAMMA 1. 0. 1. 1. 1. 1. 1. 1. 0.000 1.5406 7.0493 6.5709 6.2834 85.521 80.026 93.522 RECIPROCAL CELL : 0.14446 0.15310 0.16225 95.179 100.305 85.622 VOLUME (A**3) : 284.943 NUMBER OF INDEPENDENT PARAMETERS : 7 FINAL VALUES : (STANDARD DEVIATIONS : 2nd LINE) ZERO LAMBDA A B C ALPHA BETA GAMMA 0.020 1.5406 7.0449 6.5621 6.2857 85.537 79.992 93.563 0.041 0.0000 0.0096 0.0105 0.0073 0.053 0.050 0.049 RECIPROCAL CELL : 0.14457 0.15331 0.16221 95.172 100.342 85.579 VOLUME (A**3) : 284.445 H K L TH(OBS) TH-ZERO TH(CALC) DIFF. 1 1 0 19.354 19.375 19.395 -0.021 1 1 1 21.961 21.981 21.977 0.005 1 -1 -1 23.714 23.735 23.728 0.006 2 0 0 25.717 25.738 25.738 0.000 1 -2 0 29.306 29.326 29.339 -0.013 2 1 1 30.824 30.844 30.811 0.034 1 1 2 31.897 31.918 31.900 0.018 1 -2 -1 32.723 32.743 32.737 0.006 2 -1 -1 33.341 33.362 33.372 -0.010 1 2 -1 36.501 36.521 36.519 0.002 2 1 2 37.709 37.730 37.768 -0.039 2 -2 1 38.400 38.420 38.413 0.007 3 0 1 39.129 39.150 39.148 0.002 0 2 -2 42.059 42.079 42.077 0.002 M(20) = 31.76 F(20) = 41.70 ( 0.0083, 58) Final Rp on the .prf = 0.1709897 =============================================================================== CELL PROPOSALS sorted by increasing volume : =============================================================================== Rp Vol Vol/V1 Ind Nsol a b c alpha beta gamma 0.124 198.918 1.00 18 1 6.9515 4.9420 6.1121 72.062 91.938 85.916 0.116 210.957 1.06 18 2 6.9479 4.9619 6.4638 71.819 91.305 94.855 0.129 211.721 1.06 18 1 6.9366 5.2454 6.2173 110.308 93.523 87.810 0.128 214.336 1.08 18 1 5.6005 6.9364 6.4477 100.694 65.353 79.728 0.126 225.876 1.14 18 2 6.9467 5.6102 6.1061 72.265 85.771 86.616 0.134 234.080 1.18 19 2 6.9470 5.5096 6.3859 73.972 88.458 85.160 0.089 236.697 1.19 18 1 6.9565 5.5620 6.3842 105.651 91.206 84.349 0.137 243.982 1.23 20 1 6.6446 6.0518 6.3416 75.551 89.606 98.486 0.088 246.202 1.24 18 3 5.7601 6.8062 6.5183 88.056 103.641 83.409 0.147 249.782 1.26 18 1 6.8939 5.9591 6.2518 78.084 90.736 96.270 0.121 257.151 1.29 18 2 6.9732 5.9571 6.3403 100.395 90.001 96.836 0.121 259.397 1.30 18 2 6.7569 6.0791 6.4293 99.789 93.750 86.693 0.132 265.899 1.34 18 2 7.0010 5.9877 6.4808 81.824 81.719 91.034 0.149 270.306 1.36 18 2 7.0661 6.7916 5.8068 81.875 99.951 85.703 0.105 270.998 1.36 18 1 6.9451 6.7267 5.8755 82.126 86.275 86.711 0.130 273.870 1.38 19 3 6.9460 6.7715 5.8902 97.303 86.607 93.663 0.141 278.008 1.40 18 2 6.8202 6.3872 6.4709 84.254 82.523 90.592 0.081 284.942 1.43 19 3 7.0493 6.5709 6.2834 85.521 80.026 93.522 0.125 289.020 1.45 20 3 7.0684 6.9493 5.9251 87.369 94.579 94.420 0.117 289.707 1.46 18 1 7.2090 6.4707 6.3216 87.806 99.406 85.677 0.147 290.973 1.46 18 1 6.9389 6.8045 6.2046 95.416 91.023 86.165 0.127 291.360 1.46 18 1 7.1052 6.9453 6.4811 69.233 90.533 102.344 0.106 299.377 1.51 19 3 6.9264 6.8749 6.3327 83.368 88.224 90.314 0.126 303.457 1.53 18 1 6.9472 6.7070 6.5365 90.825 94.166 87.522 0.142 303.518 1.53 18 2 7.1054 6.9123 6.3704 84.682 88.924 102.819 0.146 304.072 1.53 18 1 6.9369 6.5910 6.6720 92.648 89.119 93.677 0.144 312.408 1.57 18 2 6.9516 6.8061 6.6314 89.180 84.997 91.493 0.130 388.126 1.95 19 4 9.4957 4.4596 9.2085 90.000 95.545 90.000 0.123 423.332 2.13 18 9 9.2752 6.0876 7.5873 90.000 98.827 90.000 0.119 491.212 2.47 18 5 9.3457 6.4984 8.2472 90.000 101.269 90.000 0.136 532.195 2.68 19 1 9.9503 6.1135 9.4916 90.000 112.820 90.000 0.102 534.237 2.69 19 2 9.9408 6.1422 9.4904 90.000 112.787 90.000 0.089 535.878 2.69 19 3 9.2078 6.1581 9.4951 90.000 95.539 90.000 0.124 540.327 2.72 18 4 8.7493 6.9224 8.9295 90.000 92.461 90.000 0.116 572.116 2.88 19 1 9.9445 6.5735 9.4960 90.000 112.831 90.000 0.131 590.164 2.97 18 1 7.4973 9.1680 9.6041 90.000 116.621 90.000 0.131 590.226 2.97 18 1 9.1629 9.1683 7.4960 90.000 110.401 90.000 0.148 615.528 3.09 19 1 9.1739 9.0918 7.4072 90.000 94.933 90.000 0.104 620.568 3.12 19 3 9.2091 9.0126 7.5123 90.000 95.563 90.000 0.140 623.869 3.14 19 3 7.5408 9.0085 9.2358 90.000 96.083 90.000 0.137 652.401 3.28 18 2 8.4876 8.3872 9.2605 90.000 98.254 90.000 0.141 667.957 3.36 18 2 8.5551 8.7410 9.4478 90.000 109.016 90.000 0.142 699.639 3.52 20 3 8.4424 9.2039 9.2376 90.000 102.911 90.000 0.096 708.799 3.56 18 1 9.8858 8.9027 8.2263 90.000 101.764 90.000 0.117 711.471 3.58 20 2 9.4959 8.1749 9.2082 90.000 95.546 90.000 0.136 711.735 3.58 18 2 9.7789 8.9990 8.6298 90.000 110.415 90.000 0.134 712.521 3.58 19 5 8.3423 9.2965 9.3434 90.000 100.485 90.000 0.135 713.817 3.59 20 1 9.4938 8.2036 9.2080 90.000 95.527 90.000 0.139 714.878 3.59 18 1 9.0231 8.6568 9.3677 90.000 102.316 90.000 0.138 715.957 3.60 18 4 9.5077 9.1644 8.4583 90.000 103.720 90.000 0.122 721.848 3.63 18 3 8.7388 9.1649 9.5928 90.000 110.024 90.000 0.146 725.721 3.65 18 1 9.6936 8.0884 9.4984 90.000 102.975 90.000 0.135 734.258 3.69 18 3 9.6601 9.0125 8.8891 90.000 108.419 90.000 0.143 739.494 3.72 18 6 9.6966 9.2963 8.6951 90.000 109.357 90.000 0.135 742.893 3.73 19 1 9.3793 9.0132 8.9939 90.000 102.294 90.000 0.132 747.737 3.76 18 2 9.3826 9.1257 8.9403 90.000 102.362 90.000 0.122 750.657 3.77 18 2 9.1679 9.1649 9.0886 90.000 100.586 90.000 0.119 751.333 3.78 18 1 9.7810 8.3788 9.1893 90.000 93.910 90.000 0.138 755.831 3.80 19 2 9.1499 9.0128 9.5659 90.000 106.640 90.000 0.093 758.319 3.81 19 1 9.3444 9.0659 9.1254 90.000 101.208 90.000 0.116 758.394 3.81 19 4 9.1821 9.0124 9.5551 90.000 106.437 90.000 0.142 762.082 3.83 19 1 9.1664 9.0587 9.3682 90.000 101.572 90.000 0.145 762.685 3.83 18 2 10.0012 9.2966 8.3247 90.000 99.812 90.000 0.135 767.119 3.86 18 4 9.5407 9.0959 9.2021 90.000 106.134 90.000 0.127 769.242 3.87 19 4 9.7468 9.8875 8.2263 90.000 104.000 90.000 0.115 773.212 3.89 19 1 8.2257 9.9462 9.7418 90.000 104.042 90.000 0.122 774.001 3.89 19 1 9.2041 8.9639 9.6047 90.000 102.378 90.000 0.121 774.142 3.89 18 1 10.0408 9.1652 8.4591 90.000 96.036 90.000 0.114 776.294 3.90 19 7 9.2085 8.9195 9.4958 90.000 95.546 90.000 0.136 778.926 3.92 19 2 9.8876 9.1651 8.9503 90.000 106.189 90.000 0.149 779.664 3.92 18 1 8.5623 9.9348 9.7029 90.000 109.157 90.000 0.141 783.906 3.94 19 2 8.5825 9.9659 9.3531 90.000 101.508 90.000 0.126 784.036 3.94 18 1 10.0004 9.1844 8.6069 90.000 97.348 90.000 0.142 788.956 3.97 18 1 9.9651 9.7887 8.2316 90.000 100.711 90.000 0.143 789.492 3.97 18 1 10.0329 9.1653 8.6813 90.000 98.512 90.000 0.102 794.093 3.99 18 3 9.8569 9.9603 8.6988 90.000 111.595 90.000 0.136 797.285 4.01 18 3 9.9570 8.6353 9.4859 90.000 102.170 90.000 0.123 798.813 4.02 19 1 9.8908 9.9855 8.7384 90.000 112.244 90.000 0.084 806.734 4.06 18 2 9.7664 9.0128 9.4063 90.000 103.005 90.000 0.140 808.502 4.06 18 2 9.7767 9.1650 9.2828 90.000 103.585 90.000 0.135 818.457 4.11 19 3 9.9306 8.9926 9.3745 90.000 102.136 90.000 0.148 820.792 4.13 19 2 9.8562 8.9070 9.5421 90.000 101.530 90.000 0.138 823.284 4.14 19 3 9.8406 9.8055 9.3928 90.000 114.720 90.000 0.113 825.686 4.15 19 2 9.8528 8.9725 9.5319 90.000 101.521 90.000 0.125 832.719 4.19 18 2 9.1666 9.8944 9.4309 90.000 103.215 90.000 0.137 835.164 4.20 19 2 9.4306 9.9315 9.1590 90.000 103.202 90.000 0.100 854.629 4.30 19 8 9.6675 9.6486 9.3795 90.000 102.358 90.000 0.090 858.228 4.31 19 6 9.9447 9.8607 9.4958 90.000 112.830 90.000 0.150 864.876 4.35 19 2 9.8939 9.7956 9.6258 90.000 112.016 90.000 0.125 873.664 4.39 19 5 9.8726 9.7946 9.1312 90.000 98.323 90.000 0.132 875.467 4.40 19 1 9.2081 10.0593 9.4959 90.000 95.545 90.000 0.119 877.597 4.41 19 1 9.8516 10.0906 9.2939 90.000 108.214 90.000 0.126 877.981 4.41 19 1 9.8505 9.8391 9.1601 90.000 98.527 90.000 0.114 887.367 4.46 19 6 9.7317 9.9502 9.2509 90.000 97.864 90.000 0.140 888.476 4.47 19 3 9.7871 9.9037 9.2654 90.000 98.387 90.000 0.139 903.960 4.54 19 3 9.7790 9.9416 9.4074 90.000 98.739 90.000 0.105 908.073 4.57 19 3 9.9922 9.9162 9.3118 90.000 100.202 90.000 0.109 908.187 4.57 20 11 9.8911 9.7520 9.4823 90.000 96.809 90.000 0.131 909.131 4.57 19 3 9.4807 9.9378 9.7649 90.000 98.827 90.000 0.135 949.263 4.77 19 1 9.8911 10.0508 9.6706 90.000 99.110 90.000 =============================================================================== CELL PROPOSALS most frequently found : =============================================================================== Rp Vol Vol/V1 Ind Nsol a b c alpha beta gamma 0.109 908.187 1.00 20 11 9.8911 9.7520 9.4823 90.000 96.809 90.000 0.123 423.332 0.47 18 9 9.2752 6.0876 7.5873 90.000 98.827 90.000 0.100 854.629 0.94 19 8 9.6675 9.6486 9.3795 90.000 102.358 90.000 0.114 776.294 0.85 19 7 9.2085 8.9195 9.4958 90.000 95.546 90.000 0.143 739.494 0.81 18 6 9.6966 9.2963 8.6951 90.000 109.357 90.000 0.090 858.228 0.94 19 6 9.9447 9.8607 9.4958 90.000 112.830 90.000 0.114 887.367 0.98 19 6 9.7317 9.9502 9.2509 90.000 97.864 90.000 0.125 873.664 0.96 19 5 9.8726 9.7946 9.1312 90.000 98.323 90.000 0.119 491.212 0.54 18 5 9.3457 6.4984 8.2472 90.000 101.269 90.000 0.134 712.521 0.78 19 5 8.3423 9.2965 9.3434 90.000 100.485 90.000 0.138 715.957 0.79 18 4 9.5077 9.1644 8.4583 90.000 103.720 90.000 0.124 540.327 0.59 18 4 8.7493 6.9224 8.9295 90.000 92.461 90.000 0.135 767.119 0.84 18 4 9.5407 9.0959 9.2021 90.000 106.134 90.000 0.130 388.126 0.43 19 4 9.4957 4.4596 9.2085 90.000 95.545 90.000 0.127 769.242 0.85 19 4 9.7468 9.8875 8.2263 90.000 104.000 90.000 0.116 758.394 0.84 19 4 9.1821 9.0124 9.5551 90.000 106.437 90.000 0.130 273.870 0.30 19 3 6.9460 6.7715 5.8902 97.303 86.607 93.663 0.088 246.202 0.27 18 3 5.7601 6.8062 6.5183 88.056 103.641 83.409 0.081 284.942 0.31 19 3 7.0493 6.5709 6.2834 85.521 80.026 93.522 0.106 299.377 0.33 19 3 6.9264 6.8749 6.3327 83.368 88.224 90.314 0.125 289.020 0.32 20 3 7.0684 6.9493 5.9251 87.369 94.579 94.420 0.105 908.073 1.00 19 3 9.9922 9.9162 9.3118 90.000 100.202 90.000 0.135 734.258 0.81 18 3 9.6601 9.0125 8.8891 90.000 108.419 90.000 0.102 794.093 0.87 18 3 9.8569 9.9603 8.6988 90.000 111.595 90.000 0.104 620.568 0.68 19 3 9.2091 9.0126 7.5123 90.000 95.563 90.000 0.122 721.848 0.79 18 3 8.7388 9.1649 9.5928 90.000 110.024 90.000 0.138 823.284 0.91 19 3 9.8406 9.8055 9.3928 90.000 114.720 90.000 0.140 623.869 0.69 19 3 7.5408 9.0085 9.2358 90.000 96.083 90.000 0.131 909.131 1.00 19 3 9.4807 9.9378 9.7649 90.000 98.827 90.000 0.139 903.960 1.00 19 3 9.7790 9.9416 9.4074 90.000 98.739 90.000 0.142 699.639 0.77 20 3 8.4424 9.2039 9.2376 90.000 102.911 90.000 0.140 888.476 0.98 19 3 9.7871 9.9037 9.2654 90.000 98.387 90.000 0.089 535.878 0.59 19 3 9.2078 6.1581 9.4951 90.000 95.539 90.000 0.135 818.457 0.90 19 3 9.9306 8.9926 9.3745 90.000 102.136 90.000 0.136 797.285 0.88 18 3 9.9570 8.6353 9.4859 90.000 102.170 90.000 0.141 783.906 0.86 19 2 8.5825 9.9659 9.3531 90.000 101.508 90.000 0.134 234.080 0.26 19 2 6.9470 5.5096 6.3859 73.972 88.458 85.160 0.132 265.899 0.29 18 2 7.0010 5.9877 6.4808 81.824 81.719 91.034 0.141 667.957 0.74 18 2 8.5551 8.7410 9.4478 90.000 109.016 90.000 0.084 806.734 0.89 18 2 9.7664 9.0128 9.4063 90.000 103.005 90.000 0.145 762.685 0.84 18 2 10.0012 9.2966 8.3247 90.000 99.812 90.000 0.137 835.164 0.92 19 2 9.4306 9.9315 9.1590 90.000 103.202 90.000 0.138 755.831 0.83 19 2 9.1499 9.0128 9.5659 90.000 106.640 90.000 0.144 312.408 0.34 18 2 6.9516 6.8061 6.6314 89.180 84.997 91.493 0.149 270.306 0.30 18 2 7.0661 6.7916 5.8068 81.875 99.951 85.703 0.126 225.876 0.25 18 2 6.9467 5.6102 6.1061 72.265 85.771 86.616 0.102 534.237 0.59 19 2 9.9408 6.1422 9.4904 90.000 112.787 90.000 0.113 825.686 0.91 19 2 9.8528 8.9725 9.5319 90.000 101.521 90.000 0.117 711.471 0.78 20 2 9.4959 8.1749 9.2082 90.000 95.546 90.000 0.121 257.151 0.28 18 2 6.9732 5.9571 6.3403 100.395 90.001 96.836 0.141 278.008 0.31 18 2 6.8202 6.3872 6.4709 84.254 82.523 90.592 0.140 808.502 0.89 18 2 9.7767 9.1650 9.2828 90.000 103.585 90.000 0.132 747.737 0.82 18 2 9.3826 9.1257 8.9403 90.000 102.362 90.000 0.150 864.876 0.95 19 2 9.8939 9.7956 9.6258 90.000 112.016 90.000 0.136 778.926 0.86 19 2 9.8876 9.1651 8.9503 90.000 106.189 90.000 0.125 832.719 0.92 18 2 9.1666 9.8944 9.4309 90.000 103.215 90.000 0.121 259.397 0.29 18 2 6.7569 6.0791 6.4293 99.789 93.750 86.693 0.148 820.792 0.90 19 2 9.8562 8.9070 9.5421 90.000 101.530 90.000 0.142 303.518 0.33 18 2 7.1054 6.9123 6.3704 84.682 88.924 102.819 0.136 711.735 0.78 18 2 9.7789 8.9990 8.6298 90.000 110.415 90.000 0.137 652.401 0.72 18 2 8.4876 8.3872 9.2605 90.000 98.254 90.000 0.116 210.957 0.23 18 2 6.9479 4.9619 6.4638 71.819 91.305 94.855 0.122 750.657 0.83 18 2 9.1679 9.1649 9.0886 90.000 100.586 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 0.222 858.228 1.00 18 6 9.9447 9.8607 9.4958 90.000 112.830 90.000 =============================================================================== THE SELECTION OF THE "BEST" CELL smallest Rp ? smallest V ? highest symmetry ? etc ? DEPENDS ON YOU, EXCLUSIVELY. =============================================================================== 9-Oct-2003 15 hour 5 min 44 Sec