McMaille in black-box mode : ================================================================= McMaille version 3.04 by A. Le Bail - 2002 - alb@cristal.org ================================================================= Using generic filename : 51-1948 12-Oct-2003 18 hour 20 min 0 Sec 51-1948 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 10.141 8.7160 100.000 0.300 10.511 8.4100 47.000 0.300 11.501 7.6880 7.000 0.300 12.710 6.9590 26.000 0.300 13.160 6.7220 20.000 0.300 15.283 5.7930 7.000 0.300 15.841 5.5900 8.000 0.300 16.861 5.2540 8.000 0.300 17.201 5.1510 9.000 0.300 18.011 4.9210 97.000 0.300 18.622 4.7610 42.000 0.300 19.083 4.6470 24.000 0.300 19.704 4.5020 14.000 0.300 20.423 4.3450 16.000 0.300 20.830 4.2610 8.000 0.300 22.624 3.9270 19.000 0.300 24.105 3.6890 5.000 0.300 25.682 3.4660 3.000 0.300 26.881 3.3140 7.000 0.300 28.559 3.1230 8.000 0.300 Dmin = 3.103000 12-Oct-2003 18 hour 20 min 0 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 0.089 1637.088 1.00 20 15 13.9170 11.1799 10.5218 90.000 90.000 90.000 WARNING - WARNING - WARNING : Same solution found Nsol = 15 times, you should probably reduce the test numbers... Monoclinic cells 0.062 1639.051 1.00 20 2 10.5278 11.1681 13.9405 90.000 89.873 90.000 0.062 1639.018 1.00 20 11 10.5273 11.1681 13.9408 90.000 90.126 90.000 0.067 1636.664 1.00 19 6 11.1314 10.5337 13.9582 90.000 90.178 90.000 0.067 1633.229 1.00 20 2 11.1721 10.5249 13.8898 90.000 90.142 90.000 0.067 1635.913 1.00 19 1 11.1312 10.5345 13.9511 90.000 89.798 90.000 0.069 1634.598 1.00 20 2 10.5056 11.1792 13.9183 90.000 90.234 90.000 0.078 1637.476 1.00 20 8 11.1716 13.9330 10.5200 90.000 90.101 90.000 0.079 1637.389 1.00 20 1 10.5196 13.9326 11.1718 90.000 89.880 90.000 0.082 1640.741 1.00 20 3 11.1616 13.9408 10.5447 90.000 90.324 90.000 0.087 1633.447 1.00 20 1 11.1768 13.9241 10.4961 90.000 90.330 90.000 0.087 2021.209 1.23 19 2 17.8562 7.3351 16.3841 90.000 109.631 90.000 0.103 1675.975 1.02 19 2 13.9453 10.5192 11.4296 90.000 91.620 90.000 0.116 1853.381 1.13 18 5 11.3346 10.5268 15.7662 90.000 99.863 90.000 0.117 1425.020 0.87 18 2 9.7184 10.5192 15.5424 90.000 116.251 90.000 0.117 1853.677 1.13 18 1 17.7734 10.5267 11.3339 90.000 119.054 90.000 0.118 1424.925 0.87 18 1 14.2275 10.5187 9.7175 90.000 101.531 90.000 0.123 1974.062 1.20 19 2 17.7562 11.3996 9.7630 90.000 92.644 90.000 0.125 1796.185 1.10 18 3 17.8565 6.5195 16.3804 90.000 109.623 90.000 0.129 1542.414 0.94 18 3 8.9178 11.1690 16.4561 90.000 109.775 90.000 0.129 1541.691 0.94 18 2 8.9180 11.1651 15.8423 90.000 102.219 90.000 0.130 1749.490 1.07 18 2 11.9455 13.9194 11.2423 90.000 110.626 90.000 0.130 2025.658 1.24 19 1 14.3841 10.5138 13.7716 90.000 103.441 90.000 0.131 1750.501 1.07 19 3 11.5887 10.2319 14.8245 90.000 95.220 90.000 0.131 1921.553 1.17 20 6 9.4126 12.1362 17.0079 90.000 98.495 90.000 0.132 1962.819 1.20 18 1 9.8033 11.4848 17.4449 90.000 92.078 90.000 0.132 1980.632 1.21 20 6 13.5601 8.3838 17.5180 90.000 95.999 90.000 0.132 1921.567 1.17 20 1 18.1834 12.1359 9.4124 90.000 112.310 90.000 0.132 1537.084 0.94 19 1 13.9702 11.1791 9.8798 90.000 95.007 90.000 0.132 1847.636 1.13 18 1 11.2951 10.5288 15.7630 90.000 99.726 90.000 0.135 1986.901 1.21 19 2 12.8247 11.1315 14.2721 90.000 102.789 90.000 0.137 1667.821 1.02 18 1 17.8622 6.0682 16.3404 90.000 109.669 90.000 0.139 1437.991 0.88 19 4 15.3229 6.0752 17.5253 90.000 118.185 90.000 0.139 1738.930 1.06 19 2 11.8577 10.5190 13.9774 90.000 94.115 90.000 0.139 1437.580 0.88 19 2 16.9696 6.0766 15.3250 90.000 114.535 90.000 0.140 1736.673 1.06 19 5 14.3137 10.4841 11.5978 90.000 93.767 90.000 0.140 1824.984 1.11 19 6 12.4492 8.4097 17.5755 90.000 97.336 90.000 0.140 1961.950 1.20 18 3 14.2337 10.5189 13.3763 90.000 101.584 90.000 0.143 1949.769 1.19 19 2 17.9712 7.5723 14.7706 90.000 104.066 90.000 0.144 1916.254 1.17 18 1 18.0396 7.6968 14.2830 90.000 104.923 90.000 0.145 1546.774 0.94 18 1 15.8336 11.2085 8.9201 90.000 102.292 90.000 0.145 1640.965 1.00 18 1 11.2319 13.8800 10.5703 90.000 95.259 90.000 0.146 1923.508 1.17 19 2 17.5438 12.1248 9.1010 90.000 96.494 90.000 0.146 1944.648 1.19 18 3 9.8426 11.3677 17.3955 90.000 92.390 90.000 0.147 1983.121 1.21 18 2 12.7738 11.1359 14.2966 90.000 102.798 90.000 0.147 1982.908 1.21 19 3 11.8396 17.4307 9.6162 90.000 92.298 90.000 0.147 1963.354 1.20 19 1 17.6006 11.4249 9.7751 90.000 92.760 90.000 0.147 1436.166 0.88 19 2 15.2907 6.0872 16.9244 90.000 114.260 90.000 0.148 1757.676 1.07 18 1 10.7176 13.9408 11.9857 90.000 101.038 90.000 0.148 1991.804 1.22 19 2 13.6460 8.3734 17.5505 90.000 96.667 90.000 0.148 1729.987 1.06 19 1 13.8991 10.5401 11.8341 90.000 93.729 90.000 0.148 1975.170 1.21 18 2 12.7238 11.1539 14.2543 90.000 102.479 90.000 0.150 1958.874 1.20 19 1 17.6070 11.3955 9.7745 90.000 92.763 90.000 "Best" cell with smallest Rp : ------------------------------ PROGRAM *** CELREF *** (J.LAUGIER & A.FILHOL 10/78) OBSERVABLE NUMBER : 17 ITERATION NUMBER : 10 REFINEMENT CONSTRAINTS : NO INITIAL VALUES : ZERO LAMBDA A B C ALPHA BETA GAMMA 1. 0. 1. 1. 1. 0. 1. 0. 0.000 1.5406 10.5278 11.1681 13.9405 90.000 89.873 90.000 RECIPROCAL CELL : 0.09499 0.08954 0.07173 90.000 90.127 90.000 VOLUME (A**3) : 1639.051 NUMBER OF INDEPENDENT PARAMETERS : 5 FINAL VALUES : (STANDARD DEVIATIONS : 2nd LINE) ZERO LAMBDA A B C ALPHA BETA GAMMA -0.009 1.5406 10.5299 11.1875 13.9490 90.000 89.751 90.000 0.018 0.0000 0.0120 0.0165 0.0140 0.000 0.059 0.000 RECIPROCAL CELL : 0.09497 0.08939 0.07169 90.000 90.249 90.000 VOLUME (A**3) : 1643.219 H K L TH(OBS) TH-ZERO TH(CALC) DIFF. 0 1 1 10.141 10.131 10.127 0.004 1 0 1 10.511 10.501 10.496 0.005 1 1 0 11.501 11.492 11.531 -0.040 0 0 2 12.710 12.701 12.682 0.019 1 1 1 13.160 13.151 13.148 0.003 1 0 -2 15.283 15.273 15.256 0.017 0 2 0 15.841 15.832 15.830 0.001 2 0 0 16.861 16.852 16.826 0.026 1 1 -2 17.201 17.192 17.200 -0.008 2 0 -1 18.011 18.002 18.020 -0.018 2 1 0 18.622 18.613 18.611 0.002 0 0 3 19.083 19.074 19.072 0.002 2 1 -1 19.704 19.694 19.701 -0.006 1 0 3 20.830 20.821 20.834 -0.013 2 1 -2 22.624 22.615 22.627 -0.012 2 2 -1 24.105 24.096 24.074 0.022 1 0 4 26.881 26.872 26.875 -0.003 M(20) = 19.40 F(20) = 31.90 ( 0.0101, 62) Final Rp on the .prf = 0.1838365 =============================================================================== CELL PROPOSALS sorted by increasing volume : =============================================================================== Rp Vol Vol/V1 Ind Nsol a b c alpha beta gamma 0.118 1424.925 1.00 18 1 14.2275 10.5187 9.7175 90.000 101.531 90.000 0.117 1425.020 1.00 18 2 9.7184 10.5192 15.5424 90.000 116.251 90.000 0.147 1436.166 1.01 19 2 15.2907 6.0872 16.9244 90.000 114.260 90.000 0.139 1437.580 1.01 19 2 16.9696 6.0766 15.3250 90.000 114.535 90.000 0.139 1437.991 1.01 19 4 15.3229 6.0752 17.5253 90.000 118.185 90.000 0.132 1537.084 1.08 19 1 13.9702 11.1791 9.8798 90.000 95.007 90.000 0.129 1541.691 1.08 18 2 8.9180 11.1651 15.8423 90.000 102.219 90.000 0.129 1542.414 1.08 18 3 8.9178 11.1690 16.4561 90.000 109.775 90.000 0.145 1546.774 1.09 18 1 15.8336 11.2085 8.9201 90.000 102.292 90.000 0.067 1633.229 1.15 20 2 11.1721 10.5249 13.8898 90.000 90.142 90.000 0.087 1633.447 1.15 20 1 11.1768 13.9241 10.4961 90.000 90.330 90.000 0.069 1634.598 1.15 20 2 10.5056 11.1792 13.9183 90.000 90.234 90.000 0.067 1635.913 1.15 19 1 11.1312 10.5345 13.9511 90.000 89.798 90.000 0.067 1636.664 1.15 19 6 11.1314 10.5337 13.9582 90.000 90.178 90.000 0.089 1637.088 1.15 20 15 13.9170 11.1799 10.5218 90.000 90.000 90.000 0.079 1637.389 1.15 20 1 10.5196 13.9326 11.1718 90.000 89.880 90.000 0.078 1637.476 1.15 20 8 11.1716 13.9330 10.5200 90.000 90.101 90.000 0.062 1639.018 1.15 20 11 10.5273 11.1681 13.9408 90.000 90.126 90.000 0.062 1639.051 1.15 20 2 10.5278 11.1681 13.9405 90.000 89.873 90.000 0.082 1640.741 1.15 20 3 11.1616 13.9408 10.5447 90.000 90.324 90.000 0.145 1640.965 1.15 18 1 11.2319 13.8800 10.5703 90.000 95.259 90.000 0.137 1667.821 1.17 18 1 17.8622 6.0682 16.3404 90.000 109.669 90.000 0.103 1675.975 1.18 19 2 13.9453 10.5192 11.4296 90.000 91.620 90.000 0.148 1729.987 1.21 19 1 13.8991 10.5401 11.8341 90.000 93.729 90.000 0.140 1736.673 1.22 19 5 14.3137 10.4841 11.5978 90.000 93.767 90.000 0.139 1738.930 1.22 19 2 11.8577 10.5190 13.9774 90.000 94.115 90.000 0.130 1749.490 1.23 18 2 11.9455 13.9194 11.2423 90.000 110.626 90.000 0.131 1750.501 1.23 19 3 11.5887 10.2319 14.8245 90.000 95.220 90.000 0.148 1757.676 1.23 18 1 10.7176 13.9408 11.9857 90.000 101.038 90.000 0.125 1796.185 1.26 18 3 17.8565 6.5195 16.3804 90.000 109.623 90.000 0.140 1824.984 1.28 19 6 12.4492 8.4097 17.5755 90.000 97.336 90.000 0.132 1847.636 1.30 18 1 11.2951 10.5288 15.7630 90.000 99.726 90.000 0.116 1853.381 1.30 18 5 11.3346 10.5268 15.7662 90.000 99.863 90.000 0.117 1853.677 1.30 18 1 17.7734 10.5267 11.3339 90.000 119.054 90.000 0.144 1916.254 1.34 18 1 18.0396 7.6968 14.2830 90.000 104.923 90.000 0.131 1921.553 1.35 20 6 9.4126 12.1362 17.0079 90.000 98.495 90.000 0.132 1921.567 1.35 20 1 18.1834 12.1359 9.4124 90.000 112.310 90.000 0.146 1923.508 1.35 19 2 17.5438 12.1248 9.1010 90.000 96.494 90.000 0.146 1944.648 1.36 18 3 9.8426 11.3677 17.3955 90.000 92.390 90.000 0.143 1949.769 1.37 19 2 17.9712 7.5723 14.7706 90.000 104.066 90.000 0.150 1958.874 1.37 19 1 17.6070 11.3955 9.7745 90.000 92.763 90.000 0.140 1961.950 1.38 18 3 14.2337 10.5189 13.3763 90.000 101.584 90.000 0.132 1962.819 1.38 18 1 9.8033 11.4848 17.4449 90.000 92.078 90.000 0.147 1963.354 1.38 19 1 17.6006 11.4249 9.7751 90.000 92.760 90.000 0.123 1974.062 1.39 19 2 17.7562 11.3996 9.7630 90.000 92.644 90.000 0.148 1975.170 1.39 18 2 12.7238 11.1539 14.2543 90.000 102.479 90.000 0.132 1980.632 1.39 20 6 13.5601 8.3838 17.5180 90.000 95.999 90.000 0.147 1982.908 1.39 19 3 11.8396 17.4307 9.6162 90.000 92.298 90.000 0.147 1983.121 1.39 18 2 12.7738 11.1359 14.2966 90.000 102.798 90.000 0.135 1986.901 1.39 19 2 12.8247 11.1315 14.2721 90.000 102.789 90.000 0.148 1991.804 1.40 19 2 13.6460 8.3734 17.5505 90.000 96.667 90.000 0.087 2021.209 1.42 19 2 17.8562 7.3351 16.3841 90.000 109.631 90.000 0.130 2025.658 1.42 19 1 14.3841 10.5138 13.7716 90.000 103.441 90.000 =============================================================================== CELL PROPOSALS most frequently found : =============================================================================== Rp Vol Vol/V1 Ind Nsol a b c alpha beta gamma 0.089 1637.088 1.00 20 15 13.9170 11.1799 10.5218 90.000 90.000 90.000 0.062 1639.018 1.00 20 11 10.5273 11.1681 13.9408 90.000 90.126 90.000 0.078 1637.476 1.00 20 8 11.1716 13.9330 10.5200 90.000 90.101 90.000 0.131 1921.553 1.17 20 6 9.4126 12.1362 17.0079 90.000 98.495 90.000 0.132 1980.632 1.21 20 6 13.5601 8.3838 17.5180 90.000 95.999 90.000 0.067 1636.664 1.00 19 6 11.1314 10.5337 13.9582 90.000 90.178 90.000 0.140 1824.984 1.11 19 6 12.4492 8.4097 17.5755 90.000 97.336 90.000 0.116 1853.381 1.13 18 5 11.3346 10.5268 15.7662 90.000 99.863 90.000 0.140 1736.673 1.06 19 5 14.3137 10.4841 11.5978 90.000 93.767 90.000 0.139 1437.991 0.88 19 4 15.3229 6.0752 17.5253 90.000 118.185 90.000 0.125 1796.185 1.10 18 3 17.8565 6.5195 16.3804 90.000 109.623 90.000 0.146 1944.648 1.19 18 3 9.8426 11.3677 17.3955 90.000 92.390 90.000 0.140 1961.950 1.20 18 3 14.2337 10.5189 13.3763 90.000 101.584 90.000 0.082 1640.741 1.00 20 3 11.1616 13.9408 10.5447 90.000 90.324 90.000 0.131 1750.501 1.07 19 3 11.5887 10.2319 14.8245 90.000 95.220 90.000 0.147 1982.908 1.21 19 3 11.8396 17.4307 9.6162 90.000 92.298 90.000 0.129 1542.414 0.94 18 3 8.9178 11.1690 16.4561 90.000 109.775 90.000 0.135 1986.901 1.21 19 2 12.8247 11.1315 14.2721 90.000 102.789 90.000 0.139 1738.930 1.06 19 2 11.8577 10.5190 13.9774 90.000 94.115 90.000 0.069 1634.598 1.00 20 2 10.5056 11.1792 13.9183 90.000 90.234 90.000 0.067 1633.229 1.00 20 2 11.1721 10.5249 13.8898 90.000 90.142 90.000 0.147 1983.121 1.21 18 2 12.7738 11.1359 14.2966 90.000 102.798 90.000 0.103 1675.975 1.02 19 2 13.9453 10.5192 11.4296 90.000 91.620 90.000 0.123 1974.062 1.21 19 2 17.7562 11.3996 9.7630 90.000 92.644 90.000 0.129 1541.691 0.94 18 2 8.9180 11.1651 15.8423 90.000 102.219 90.000 0.087 2021.209 1.23 19 2 17.8562 7.3351 16.3841 90.000 109.631 90.000 0.148 1991.804 1.22 19 2 13.6460 8.3734 17.5505 90.000 96.667 90.000 0.117 1425.020 0.87 18 2 9.7184 10.5192 15.5424 90.000 116.251 90.000 0.147 1436.166 0.88 19 2 15.2907 6.0872 16.9244 90.000 114.260 90.000 0.139 1437.580 0.88 19 2 16.9696 6.0766 15.3250 90.000 114.535 90.000 0.143 1949.769 1.19 19 2 17.9712 7.5723 14.7706 90.000 104.066 90.000 0.130 1749.490 1.07 18 2 11.9455 13.9194 11.2423 90.000 110.626 90.000 0.148 1975.170 1.21 18 2 12.7238 11.1539 14.2543 90.000 102.479 90.000 0.146 1923.508 1.17 19 2 17.5438 12.1248 9.1010 90.000 96.494 90.000 0.062 1639.051 1.00 20 2 10.5278 11.1681 13.9405 90.000 89.873 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 0.164 1633.229 1.00 18 2 11.1721 10.5249 13.8898 90.000 90.142 90.000 0.155 1634.598 1.00 18 2 10.5056 11.1792 13.9183 90.000 90.234 90.000 =============================================================================== THE SELECTION OF THE "BEST" CELL smallest Rp ? smallest V ? highest symmetry ? etc ? DEPENDS ON YOU, EXCLUSIVELY. =============================================================================== 12-Oct-2003 20 hour 34 min 56 Sec Manual mode in orthorhombic only : ================================================================= McMaille version 3.04 by A. Le Bail - 2002 - alb@cristal.org ================================================================= Using generic filename : 51-1948-new 12-Oct-2003 20 hour 40 min 12 Sec 51-1948 Wavelength : 1.54060 Zeropoint : 0.0000 =============================================================================== Monte Carlo cell generation =============================================================================== Width of the columnar profile shape, W = 0.3000 Max non-indexed reflections, NIND = 2 Min/Max a,b,c, V 10.00000 14.00000 1600.000 1700.000 Min/Max volumes 1600.000 1700.000 Min/Max Rp, Rmaxref 5.0000001E-02 0.2500000 0.5000000 N of MC events, N of runs 100000.0 10 WARNING - WARNING - WARNING - WARNING - WARNING EXPECTED total number of tests 1000000. EXPECTED TOTAL CPU TIME FOR A 2.4GHz: Seconds: 50.00000 Minutes: 0.8333333 Hours: 1.3888889E-02 Days: 5.7870371E-04 Years: 1.5854896E-06 2-THETA d(A) Iobs W 10.141 8.7160 100.000 0.300 10.511 8.4100 47.000 0.300 11.501 7.6880 7.000 0.300 12.710 6.9590 26.000 0.300 13.160 6.7220 20.000 0.300 15.283 5.7930 7.000 0.300 15.841 5.5900 8.000 0.300 16.861 5.2540 8.000 0.300 17.201 5.1510 9.000 0.300 18.011 4.9210 97.000 0.300 18.622 4.7610 42.000 0.300 19.083 4.6470 24.000 0.300 19.704 4.5020 14.000 0.300 20.423 4.3450 16.000 0.300 20.830 4.2610 8.000 0.300 22.624 3.9270 19.000 0.300 24.105 3.6890 5.000 0.300 25.682 3.4660 3.000 0.300 26.881 3.3140 7.000 0.300 28.559 3.1230 8.000 0.300 29.666 3.0090 2.000 0.300 30.840 2.8970 3.000 0.300 32.031 2.7920 6.000 0.300 32.816 2.7270 4.000 0.300 33.280 2.6900 4.000 0.300 Dmin = 2.670000 12-Oct-2003 20 hour 40 min 13 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 0.096 1637.031 1.00 25 15 10.5218 13.9165 11.1799 90.000 90.000 90.000 WARNING - WARNING - WARNING : Same solution found Nsol = 15 times, you should probably reduce the test numbers... "Best" cell with smallest Rp : ------------------------------ PROGRAM *** CELREF *** (J.LAUGIER & A.FILHOL 10/78) OBSERVABLE NUMBER : 17 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 1.5406 10.5218 13.9165 11.1799 90.000 90.000 90.000 RECIPROCAL CELL : 0.09504 0.07186 0.08945 90.000 90.000 90.000 VOLUME (A**3) : 1637.031 NUMBER OF INDEPENDENT PARAMETERS : 4 FINAL VALUES : (STANDARD DEVIATIONS : 2nd LINE) ZERO LAMBDA A B C ALPHA BETA GAMMA 0.028 1.5406 10.5018 13.8962 11.1580 90.000 90.000 90.000 0.013 0.0000 0.0095 0.0097 0.0075 0.000 0.000 0.000 RECIPROCAL CELL : 0.09522 0.07196 0.08962 90.000 90.000 90.000 VOLUME (A**3) : 1628.345 H K L TH(OBS) TH-ZERO TH(CALC) DIFF. 0 1 1 10.141 10.169 10.159 0.010 1 1 0 10.511 10.539 10.550 -0.012 1 0 1 11.501 11.529 11.562 -0.033 0 2 0 12.710 12.739 12.730 0.008 1 1 1 13.160 13.189 13.204 -0.016 1 2 0 15.283 15.311 15.278 0.033 0 0 2 15.841 15.869 15.873 -0.003 2 0 0 16.861 16.890 16.871 0.018 1 2 1 17.201 17.229 17.230 0.000 2 1 0 18.011 18.040 18.045 -0.005 2 0 1 18.622 18.650 18.661 -0.011 1 1 2 19.083 19.111 19.097 0.014 2 1 1 19.704 19.732 19.732 0.000 2 2 1 22.624 22.653 22.654 -0.002 2 1 2 24.105 24.133 24.121 0.013 0 0 4 32.031 32.059 32.060 -0.001 1 5 0 33.280 33.308 33.321 -0.013 M(20) = 18.04 F(20) = 29.27 ( 0.0096, 71) Final Rp on the .prf = 0.1944403 =============================================================================== THE SELECTION OF THE "BEST" CELL smallest Rp ? smallest V ? highest symmetry ? etc ? DEPENDS ON YOU, EXCLUSIVELY. =============================================================================== 12-Oct-2003 20 hour 40 min 16 Sec