****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050059 Symmetry constraint is: HEXAGONAL Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.055 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 13.9294 6.377650 1 0 1 2 13.9315 6.376706 0.0021 0.000943 17.8567 4.978488 0 2 1 2 17.8612 4.977241 0.0045 0.001246 19.3465 4.597242 3 0 0 2 19.3477 4.596953 0.0012 0.000289 21.0828 4.221391 2 1 1 2 21.0874 4.220479 0.0046 0.000911 22.3674 3.981166 2 2 0 2 22.3679 3.981078 0.0005 0.000088 25.6296 3.480250 0 1 2 2 25.6352 3.479505 0.0056 0.000745 26.4267 3.376836 1 3 1 2 26.4255 3.376986 -0.0012 -0.000149 28.7375 3.109815 4 0 1 2 28.7460 3.108918 0.0085 0.000898 29.7229 3.008728 4 1 0 2 29.7160 3.009412 -0.0069 -0.000684 30.2254 2.959750 1 2 2 2 30.2242 2.959864 -0.0012 -0.000114 30.8984 2.896685 3 2 1 2 30.9060 2.895984 0.0076 0.000700 33.7867 2.654962 3 3 0 2 33.7986 2.654052 0.0119 0.000910 34.2610 2.619226 3 1 2 2 34.2522 2.619878 -0.0088 -0.000653 34.8626 2.575321 0 5 1 2 34.8633 2.575269 0.0007 0.000051 37.5482 2.396790 0 0 3 2 37.5411 2.397226 -0.0071 -0.000436 37.8987 2.375393 2 3 2 2 37.9002 2.375301 0.0015 0.000093 38.4600 2.341957 5 1 1 2 38.4609 2.341904 0.0009 0.000053 41.2766 2.188204 5 0 2 2 41.2707 2.188502 -0.0059 -0.000298 41.7908 2.162426 4 3 1 2 41.7934 2.162298 0.0026 0.000128 42.5513 2.125470 0 3 3 2 42.5492 2.125569 -0.0021 -0.000098 42.8762 2.110093 4 2 2 2 42.8731 2.110240 -0.0031 -0.000147 44.1122 2.053719 2 2 3 2 44.1138 2.053649 0.0016 0.000070 44.4394 2.039335 1 5 2 2 44.4284 2.039814 -0.0110 -0.000479 44.9171 2.018723 1 6 1 2 44.9212 2.018546 0.0041 0.000177 45.5926 1.990336 4 4 0 2 45.5877 1.990539 -0.0049 -0.000203 47.4181 1.917792 3 4 2 2 47.4173 1.917822 -0.0008 -0.000031 47.8791 1.900376 7 0 1 2 47.8861 1.900115 0.0070 0.000261 48.5652 1.875089 1 4 3 2 48.5664 1.875047 0.0012 0.000042 49.3192 1.848140 6 2 1 2 49.3171 1.848215 -0.0021 -0.000075 51.2541 1.782745 1 0 4 2 51.2514 1.782832 -0.0027 -0.000087 51.3757 1.778806 3 3 3 2 51.3703 1.778982 -0.0054 -0.000175 54.3421 1.688403 2 6 2 2 54.3390 1.688493 -0.0031 -0.000089 55.3801 1.659157 0 6 3 2 55.3829 1.659080 0.0028 0.000077 56.0711 1.640317 2 7 1 2 56.0678 1.640407 -0.0033 -0.000090 59.8687 1.544923 4 6 1 2 59.8661 1.544985 -0.0026 -0.000062 60.6960 1.525811 7 2 2 2 60.7028 1.525655 0.0068 0.000156 62.7746 1.480149 2 4 4 2 62.7848 1.479932 0.0102 0.000217 65.8929 1.417392 6 5 1 2 65.8966 1.417322 0.0037 0.000070 69.3740 1.354470 10 0 1 2 69.3776 1.354408 0.0036 0.000061 73.5465 1.287530 0 10 2 2 73.5395 1.287635 -0.0070 -0.000105 78.7781 1.214553 3 4 5 2 78.7790 1.214542 0.0009 0.000011 81.5927 1.179592 11 1 1 2 81.5901 1.179623 -0.0026 -0.000031 83.2876 1.159823 3 0 6 2 83.2866 1.159835 -0.0010 -0.000012 84.2612 1.148877 10 1 3 2 84.2628 1.148859 0.0016 0.000018 rmse = 0.00005184654 A = 15.9243(3) B = 15.9243(3) C = 7.1916(2) Alpha = 90. Beta = 90. Gamma = 120. Volume = 1579.36(5)