#------------------------------------------------------------------------------ #$Date: 2016-04-06 15:35:39 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181862 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/52/92/1529268.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1529268 _cell_angle_alpha 90.000000 _cell_angle_beta 90.000000 _cell_angle_gamma 90.000000 _cell_length_a 5.1431(2) _cell_length_b 18.8195(7) _cell_length_c 8.1641(3) _cod_data_source_file RbSmMoO42.fcf _cod_data_source_block a #BEGIN Tags that were not found in dictionaries: _shelx_f_squared_multiplier 1 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '1/2-x, 1/2-y, 1/2+z' '1/2+x, 1/2-y, -z' '-x, y, 1/2-z' '-x, -y, -z' '1/2+x, 1/2+y, 1/2-z' '1/2-x, 1/2+y, z' 'x, -y, 1/2+z' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_meas _refln_F_calc _refln_phase_calc 0 2 0 252.87 249.62 0.0000 0 2 1 52.490 51.597 0.0000 1 1 0 66.772 62.327 -3.1416 0 4 0 31.875 44.700 0.0000 1 1 1 97.405 93.476 0.0000 0 0 2 32.257 35.377 0.0000 0 4 1 71.207 71.512 -3.1416 1 3 0 282.85 281.15 0.0000 1 2 1 43.166 43.953 0.0000 0 2 2 53.515 35.819 0.0000 1 3 1 160.00 163.97 -3.1416 1 0 2 2.2745 2.0354 -3.1416 1 4 1 39.257 40.213 0.0000 1 1 2 432.32 430.84 3.1416 0 6 0 170.65 168.07 -3.1416 0 4 2 429.78 430.04 -3.1416 1 5 0 458.36 478.51 0.0000 1 2 2 15.342 14.803 3.1416 0 6 1 38.337 30.168 0.0000 1 3 2 41.743 47.704 3.1416 1 5 1 49.954 53.741 0.0000 1 4 2 5.8440 8.0321 3.1416 0 2 3 66.164 66.731 0.0000 2 0 0 432.57 418.99 0.0000 1 6 1 98.757 89.674 -3.1416 0 6 2 204.72 207.27 -3.1416 2 2 0 73.594 73.131 0.0000 1 5 2 35.374 36.579 -3.1416 2 1 1 8.1726 7.4898 3.1416 1 1 3 154.23 153.08 -3.1416 1 7 0 175.20 180.37 0.0000 2 2 1 35.955 37.285 0.0000 0 4 3 98.865 97.683 0.0000 0 8 0 245.61 239.07 0.0000 1 2 3 78.099 74.522 3.1416 1 7 1 100.04 98.739 -3.1416 2 3 1 75.389 71.402 3.1416 0 8 1 163.33 169.64 3.1416 2 4 0 97.810 101.24 0.0000 1 3 3 48.156 46.189 0.0000 1 6 2 10.413 11.015 0.0000 2 0 2 27.593 36.846 3.1416 2 4 1 51.854 68.918 3.1416 2 1 2 5.4976 4.3104 0.0000 1 4 3 40.754 44.016 -3.1416 2 2 2 50.997 42.469 -3.1416 1 8 1 98.623 99.350 -3.1416 1 7 2 33.736 32.204 0.0000 2 3 2 6.4583 5.7788 0.0000 0 6 3 63.337 56.072 -3.1416 2 5 1 13.305 11.778 3.1416 0 0 4 470.77 481.90 0.0000 0 8 2 177.74 180.87 -3.1416 1 5 3 40.366 39.350 -3.1416 0 2 4 124.84 130.40 0.0000 2 6 0 41.709 40.048 -3.1416 2 4 2 444.10 442.05 3.1416 1 9 0 96.355 70.802 0.0000 2 6 1 10.269 9.1398 0.0000 1 6 3 .00000 28.301 -3.1416 1 0 4 6.4016 4.6957 -3.1416 1 8 2 10.858 11.133 0.0000 1 1 4 33.028 30.930 3.1416 1 9 1 13.602 13.190 0.0000 2 5 2 14.826 14.254 3.1416 0 10 0 375.89 374.01 0.0000 0 4 4 114.73 116.94 0.0000 2 1 3 2.8560 2.8591 3.1416 1 2 4 9.4767 8.9519 -3.1416 0 10 1 16.318 14.948 3.1416 2 2 3 75.716 70.067 0.0000 1 3 4 190.13 188.61 0.0000 2 7 1 81.659 81.751 0.0000 1 7 3 149.24 152.55 0.0000 2 3 3 45.585 46.228 3.1416 2 6 2 262.30 259.78 -3.1416 0 8 3 57.897 60.702 0.0000 1 4 4 5.8064 6.0036 0.0000 1 9 2 334.46 340.41 -3.1416 2 4 3 106.71 105.41 0.0000 2 8 0 214.71 214.74 0.0000 1 10 1 22.856 23.162 3.1416 0 6 4 36.757 34.810 -3.1416 0 10 2 79.488 74.424 0.0000 3 1 0 30.610 31.218 0.0000 2 8 1 129.82 131.81 -3.1416 1 5 4 334.34 333.64 0.0000 2 7 2 1.9153 1.7598 -3.1416 1 8 3 2.1326 2.3971 0.0000 2 5 3 9.2217 8.0571 -3.1416 3 1 1 67.493 58.641 0.0000 3 3 0 157.14 163.00 0.0000 3 2 1 34.789 35.625 0.0000 1 11 0 157.39 144.79 3.1416 1 6 4 3.7963 3.6045 0.0000 1 10 2 5.8259 5.6016 0.0000 3 3 1 115.44 113.24 -3.1416 0 2 5 123.57 118.93 0.0000 2 6 3 47.411 46.623 3.1416 2 0 4 382.07 381.80 0.0000 2 8 2 129.28 132.81 3.1416 2 1 4 14.544 15.108 0.0000 1 11 1 89.690 90.235 -3.1416 2 9 1 16.645 16.234 0.0000 3 0 2 8.1950 8.1724 -3.1416 3 4 1 70.645 71.013 0.0000 1 9 3 58.692 62.966 0.0000 2 2 4 89.451 89.810 0.0000 3 1 2 283.37 275.18 3.1416 0 12 0 205.69 203.21 0.0000 3 5 0 325.48 329.24 0.0000 3 2 2 4.7687 4.9836 -3.1416 1 1 5 2.7077 2.7706 3.1416 1 7 4 127.68 129.86 0.0000 2 3 4 3.6526 3.6896 0.0000 0 10 3 29.641 31.008 -3.1416 0 4 5 20.050 19.172 3.1416 0 8 4 186.22 177.98 0.0000 0 12 1 135.64 129.14 3.1416 1 2 5 25.664 26.173 0.0000 2 7 3 57.664 57.278 0.0000 3 3 2 57.341 54.456 -3.1416 3 5 1 35.914 33.783 0.0000 2 10 0 220.37 239.37 0.0000 2 4 4 43.684 42.835 0.0000 1 3 5 176.64 171.54 3.1416 1 11 2 202.64 204.16 -3.1416 2 9 2 7.4862 7.4707 0.0000 3 4 2 19.717 18.505 0.0000 2 10 1 33.781 31.614 0.0000 1 10 3 .42444 .99212 0.0000 3 6 1 14.496 20.085 3.1416 1 4 5 17.366 21.448 0.0000 1 8 4 16.899 19.646 3.1416 1 12 1 11.951 12.986 0.0000 2 5 4 28.452 30.579 3.1416 0 12 2 89.020 82.771 -3.1416 2 8 3 49.586 45.814 0.0000 3 5 2 26.201 26.380 0.0000 0 6 5 39.571 43.565 3.1416 3 1 3 94.566 95.729 -3.1416 3 7 0 117.78 117.95 0.0000 1 5 5 42.030 34.869 0.0000 3 2 3 95.037 92.767 0.0000 2 6 4 76.051 79.066 -3.1416 2 10 2 111.15 116.42 0.0000 3 7 1 59.440 61.889 -3.1416 3 3 3 35.489 29.088 0.0000 3 6 2 20.079 14.865 0.0000 1 12 2 14.341 10.666 3.1416 1 9 4 76.391 67.085 0.0000 2 11 1 18.827 18.283 3.1416 1 11 3 42.406 41.530 0.0000 1 6 5 44.220 43.453 -3.1416 2 9 3 9.7952 9.6839 0.0000 1 13 0 227.57 221.29 0.0000 3 4 3 96.277 100.45 0.0000 0 10 4 219.25 211.73 0.0000 2 1 5 9.6717 8.5815 3.1416 2 7 4 3.9857 3.7974 -3.1416 1 13 1 93.001 82.888 3.1416 3 8 1 16.010 22.041 -3.1416 2 2 5 65.399 86.060 0.0000 3 7 2 21.467 28.580 3.1416 0 0 6 33.009 38.850 0.0000 0 12 3 168.47 174.53 0.0000 3 5 3 36.110 30.824 -3.1416 1 7 5 9.4835 8.9711 3.1416 0 2 6 35.505 33.803 0.0000 2 3 5 40.868 38.725 -3.1416 2 11 2 1.7726 1.5223 0.0000 0 14 0 80.165 79.877 3.1416 0 8 5 186.04 181.99 3.1416 2 12 0 140.05 157.04 0.0000 1 10 4 3.9968 4.7311 -3.1416 0 14 1 29.723 25.055 0.0000 2 10 3 26.153 22.429 3.1416 3 9 0 63.473 55.660 0.0000 2 4 5 4.6988 4.6503 3.1416 2 8 4 178.77 172.29 0.0000 2 12 1 94.808 93.129 -3.1416 1 13 2 102.02 106.61 -3.1416 3 6 3 37.723 40.355 3.1416 1 0 6 22.246 23.318 3.1416 1 12 3 29.358 29.667 -3.1416 3 0 4 16.195 16.152 -3.1416 1 1 6 229.54 223.59 3.1416 3 8 2 19.201 18.676 -3.1416 3 1 4 28.928 29.093 0.0000 3 9 1 11.718 11.905 3.1416 0 4 6 260.72 274.31 3.1416 1 2 6 19.886 18.295 -3.1416 3 2 4 17.236 15.279 3.1416 1 8 5 61.922 55.871 3.1416 2 5 5 4.3936 5.1862 -3.1416 1 3 6 46.821 48.386 3.1416 4 0 0 344.24 347.56 0.0000 3 3 4 127.73 128.95 0.0000 1 14 1 27.872 28.312 0.0000 0 14 2 240.16 233.98 -3.1416 3 7 3 118.50 115.45 0.0000 4 2 0 127.65 126.91 0.0000 2 12 2 29.318 29.709 3.1416 1 11 4 90.683 93.659 -3.1416 2 9 4 18.448 19.071 0.0000 4 1 1 25.440 25.831 3.1416 1 4 6 12.873 13.170 0.0000 3 4 4 23.131 21.217 0.0000 2 11 3 12.447 12.610 -3.1416 2 6 5 17.302 17.621 3.1416 3 9 2 250.26 256.76 -3.1416 4 2 1 18.324 18.714 0.0000 3 10 1 34.734 32.033 0.0000 1 9 5 46.378 46.100 0.0000 0 6 6 169.89 168.86 -3.1416 2 13 1 29.572 29.469 3.1416 4 3 1 72.322 73.195 3.1416 0 12 4 124.08 127.24 0.0000 1 5 6 37.197 37.896 3.1416 1 13 3 16.901 16.359 0.0000 4 4 0 48.730 47.221 0.0000 3 5 4 270.86 259.71 0.0000 1 14 2 11.496 11.154 -3.1416 3 8 3 61.234 68.397 3.1416 0 10 5 10.592 12.820 0.0000 2 7 5 54.023 44.457 0.0000 4 0 2 61.851 50.949 3.1416 4 4 1 38.929 31.930 -3.1416 4 1 2 15.794 14.377 0.0000 1 15 0 167.22 167.17 0.0000 2 10 4 227.38 224.66 0.0000 4 2 2 30.261 29.772 0.0000 1 6 6 19.722 21.758 0.0000 3 11 0 70.212 78.675 3.1416 3 6 4 29.966 33.387 0.0000 3 10 2 13.793 14.670 3.1416 1 12 4 13.324 12.412 0.0000 1 15 1 48.119 50.105 3.1416 2 13 2 2.5804 2.6204 0.0000 0 14 3 29.093 30.661 0.0000 4 3 2 2.6603 2.7724 -3.1416 4 5 1 11.821 12.349 3.1416 2 0 6 92.242 94.039 -3.1416 2 12 3 154.76 156.23 0.0000 2 1 6 14.775 15.912 0.0000 1 10 5 16.288 17.654 3.1416 3 11 1 65.792 70.782 -3.1416 2 2 6 52.169 48.429 3.1416 3 9 3 43.249 42.013 0.0000 2 14 0 20.084 19.822 0.0000 4 6 0 80.360 80.251 -3.1416 2 8 5 141.49 140.69 3.1416 4 4 2 221.26 216.16 3.1416 1 7 6 23.813 28.302 3.1416 2 3 6 2.6690 3.1972 0.0000 3 1 5 10.056 11.899 0.0000 3 7 4 83.422 96.243 0.0000 2 14 1 14.315 15.974 0.0000 0 8 6 99.590 106.91 3.1416 4 6 1 10.191 10.728 0.0000 0 16 0 92.672 94.441 -3.1416 1 14 3 14.729 13.251 3.1416 3 2 5 27.227 23.327 0.0000 2 11 4 6.6452 6.9325 0.0000 1 15 2 105.51 106.99 0.0000 4 5 2 23.663 22.888 3.1416 2 4 6 223.27 212.28 -3.1416 0 16 1 106.78 105.86 3.1416 3 3 5 125.76 123.08 -3.1416 3 11 2 142.73 142.09 -3.1416 4 1 3 29.578 29.935 -3.1416 0 2 7 90.793 96.607 0.0000 4 2 3 25.538 25.319 0.0000 1 11 5 106.13 97.402 -3.1416 2 9 5 13.335 12.188 0.0000 1 13 4 185.34 171.14 0.0000 3 10 3 13.436 13.129 0.0000 4 7 1 67.018 68.485 0.0000 1 8 6 7.3996 7.6660 -3.1416 3 4 5 34.092 37.956 0.0000 3 8 4 5.8585 6.4868 -3.1416 3 12 1 26.939 29.619 0.0000 2 5 6 28.004 30.688 3.1416 2 13 3 19.755 20.361 -3.1416 2 14 2 181.59 175.64 -3.1416 4 3 3 78.026 73.702 3.1416 4 6 2 142.81 132.54 -3.1416 1 16 1 5.1247 5.3383 -3.1416 1 1 7 102.28 110.42 3.1416 0 4 7 85.114 86.274 0.0000 0 12 5 21.065 20.616 3.1416 0 16 2 152.66 148.54 3.1416 1 2 7 14.873 14.253 0.0000 4 4 3 62.125 60.692 0.0000 4 8 0 154.88 151.84 0.0000 3 5 5 20.435 20.262 0.0000 2 6 6 109.71 108.99 -3.1416 0 14 4 32.780 32.775 3.1416 2 12 4 140.76 146.62 0.0000 1 3 7 21.987 23.003 3.1416 4 8 1 81.563 88.420 -3.1416 2 15 1 14.578 15.606 3.1416 4 7 2 4.1337 4.3883 -3.1416 1 9 6 212.10 202.00 -3.1416 3 12 2 3.2262 3.1086 0.0000 1 15 3 48.489 47.059 0.0000 2 10 5 12.323 12.079 3.1416 3 9 4 48.579 47.578 0.0000 4 5 3 11.370 10.911 3.1416 3 11 3 32.655 33.881 0.0000 3 6 5 11.586 11.883 3.1416 3 13 0 147.20 151.24 0.0000 1 4 7 8.3264 8.2922 0.0000 1 12 5 8.4740 8.3755 0.0000 1 16 2 7.1981 6.7952 0.0000 0 10 6 67.024 63.389 0.0000 2 7 6 4.5724 4.9788 3.1416 1 14 4 10.755 15.281 0.0000 3 13 1 35.013 65.527 3.1416 0 6 7 56.163 53.403 -3.1416 2 14 3 33.294 35.145 0.0000 4 6 3 34.109 32.076 3.1416 1 5 7 21.558 19.212 -3.1416 4 0 4 250.15 229.78 0.0000 4 8 2 87.068 80.683 3.1416 2 15 2 6.1932 5.6970 3.1416 4 1 4 17.327 16.702 0.0000 4 9 1 21.895 22.148 0.0000 3 7 5 6.9727 7.9599 3.1416 1 17 0 132.48 149.01 0.0000 4 2 4 81.857 85.888 0.0000 0 16 3 85.645 80.608 0.0000 1 10 6 12.942 12.015 -3.1416 3 10 4 15.724 17.499 3.1416 2 11 5 10.756 11.543 3.1416 2 13 4 .34961 .39821 0.0000 1 17 1 72.850 73.421 -3.1416 4 3 4 1.4696 1.2841 -3.1416 2 8 6 96.919 90.369 3.1416 2 16 0 18.180 16.915 -3.1416 1 6 7 29.095 27.726 -3.1416 3 13 2 93.341 95.622 3.1416 4 7 3 63.148 67.684 0.0000 3 0 6 7.2719 7.6353 3.1416 3 12 3 55.926 53.873 0.0000 3 1 6 166.58 156.86 -3.1416 4 10 0 172.02 178.33 0.0000 2 16 1 124.23 119.14 -3.1416 2 1 7 7.6590 7.2705 -3.1416 1 13 5 120.65 114.23 3.1416 4 4 4 74.895 70.976 0.0000 3 2 6 9.2382 9.2489 3.1416 4 9 2 15.300 15.607 0.0000 1 16 3 .81600 .84453 3.1416 3 8 5 12.518 12.398 3.1416 2 2 7 68.067 76.616 0.0000 4 10 1 6.5128 11.097 3.1416 3 3 6 43.142 47.155 3.1416 3 14 1 32.113 29.149 0.0000 1 7 7 137.73 123.91 0.0000 2 3 7 26.361 23.792 -3.1416 1 15 4 139.19 125.77 0.0000 1 17 2 69.738 63.070 -3.1416 0 18 0 97.668 88.028 0.0000 4 5 4 32.232 28.942 3.1416 0 8 7 25.014 22.486 3.1416 1 11 6 116.24 116.21 3.1416 2 9 6 18.918 19.231 0.0000 4 8 3 34.398 35.781 0.0000 2 15 3 11.186 12.192 3.1416 3 11 4 56.550 61.781 -3.1416 3 4 6 16.505 19.017 0.0000 0 14 5 29.238 32.869 0.0000 0 18 1 33.973 35.626 3.1416 2 4 7 76.926 76.290 0.0000 2 12 5 35.485 33.999 -3.1416 2 16 2 140.73 132.30 3.1416 3 9 5 36.469 24.876 0.0000 2 14 4 27.831 18.738 3.1416 4 6 4 42.595 29.306 3.1416 0 12 6 59.249 40.747 -3.1416 4 10 2 37.423 26.232 0.0000 5 1 0 33.273 24.453 0.0000 3 5 6 27.154 33.445 -3.1416 3 13 3 7.7515 16.092 0.0000 3 14 2 3.0290 13.036 0.0000 1 8 7 6.9753 32.614 3.1416 2 5 7 1.3820 2.3068 3.1416 0 0 8 183.16 199.65 0.0000 4 11 1 26.396 28.252 3.1416 0 16 4 36.975 39.132 -3.1416 5 1 1 34.756 37.044 0.0000 1 14 5 19.226 19.881 0.0000 1 18 1 20.995 21.404 3.1416 4 9 3 25.282 25.651 0.0000 5 3 0 78.278 82.982 0.0000 5 2 1 60.018 64.777 0.0000 0 2 8 60.372 65.407 0.0000 2 10 6 22.723 25.115 0.0000 0 18 2 65.393 70.683 3.1416 3 15 0 112.05 119.18 0.0000 3 6 6 29.660 23.765 0.0000 2 17 1 43.986 35.197 0.0000 4 1 5 23.400 18.415 3.1416 4 7 4 9.2090 6.9183 3.1416 1 12 6 5.2582 4.2262 3.1416 5 3 1 79.137 57.055 3.1416 3 12 4 23.812 16.265 3.1416 0 0 0 988.00 988.00 0.0000