#------------------------------------------------------------------------------ #$Date: 2020-03-12 09:20:34 +0200 (Thu, 12 Mar 2020) $ #$Revision: 249318 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/85/2108586.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2108586 _cell_angle_alpha 88.333 _cell_angle_beta 89.646 _cell_angle_gamma 73.099 _cell_length_a 7.8898 _cell_length_b 8.5729 _cell_length_c 14.2922 _exptl_crystal_F_000 408.00 _reflns_d_resolution_high 0.7393 _cod_data_source_file dk5079P5_4sup4.hkl _cod_data_source_block P5_4 _shelx_title ' written by MoPro v16' _shelx_refln_list_code 4 _shelx_f_calc_maximum 299.96 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status -10 -5 1 280.805 276.252 21.683 o -10 -5 2 20.085 22.509 7.897 o -10 -4 1 6.810 13.216 6.881 o -10 -4 2 32.634 26.782 7.593 o -10 -4 3 0.048 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22.789 16.858 2.327 o 7 5 9 31.515 30.308 3.787 o 7 5 10 68.076 67.965 4.571 o 7 5 11 10.636 14.840 2.651 o 7 5 12 10.886 3.956 2.703 o 7 5 13 46.537 37.189 6.517 o 7 6 1 3.016 2.655 1.769 o 7 6 2 0.128 1.449 1.486 o 7 6 3 231.241 231.094 8.020 o 7 6 4 329.666 352.377 14.018 o 7 6 5 3.128 2.605 1.854 o 7 6 6 6.591 4.866 1.803 o 7 6 7 8.713 6.133 2.250 o 7 6 9 67.105 76.752 6.274 o 7 6 10 74.627 62.074 6.457 o 7 6 11 218.250 221.827 13.888 o 7 7 0 380.253 397.967 13.101 o 7 7 1 291.868 314.209 10.781 o 7 7 2 21.046 21.080 2.438 o 7 7 3 5.959 5.671 1.800 o 7 7 4 15.407 16.366 2.931 o 7 7 5 349.307 366.512 13.650 o 7 7 6 6.939 4.740 2.067 o 7 7 7 1.663 0.054 2.012 o 7 7 8 4.287 1.049 3.089 o 7 7 9 42.636 38.890 4.127 o 7 7 10 42.556 45.336 9.468 o 7 8 0 4.524 3.718 4.675 o 7 8 2 0.026 0.326 2.266 o 7 8 3 28.998 29.440 2.999 o 7 8 4 45.960 45.196 3.378 o 7 8 5 45.491 39.139 3.698 o 7 8 6 60.895 56.818 5.041 o 7 8 7 34.206 27.027 3.928 o 7 8 9 123.202 131.272 14.644 o 7 9 0 23.038 28.663 6.755 o 7 9 1 141.256 141.880 7.643 o 7 9 2 7.073 2.612 3.240 o 7 9 3 0.981 1.207 2.249 o 7 9 4 101.566 90.097 5.856 o 7 9 5 21.047 19.330 4.129 o 7 9 6 297.510 318.748 16.443 o 7 9 7 42.098 29.963 7.521 o 7 10 0 58.205 49.697 8.155 o 7 10 1 7.408 0.368 7.950 o 7 10 2 1.028 1.090 3.544 o 8 -3 1 6.911 2.480 4.621 o 8 -3 3 29.597 25.076 4.121 o 8 -3 4 3.234 7.076 3.199 o 8 -3 5 10.891 10.528 3.340 o 8 -3 6 97.664 100.025 11.570 o 8 -3 7 18.124 18.883 5.320 o 8 -2 1 86.490 91.579 6.479 o 8 -2 2 10.132 10.739 3.295 o 8 -2 3 50.551 51.547 6.163 o 8 -2 4 24.659 32.223 4.214 o 8 -2 5 98.646 100.478 7.735 o 8 -2 6 40.593 42.288 5.742 o 8 -2 7 38.577 35.283 4.209 o 8 -2 8 0.942 4.716 4.006 o 8 -2 9 2.895 2.616 4.777 o 8 -1 1 5.657 6.947 2.863 o 8 -1 2 222.590 214.045 9.591 o 8 -1 3 10.603 10.078 5.092 o 8 -1 5 74.611 70.168 5.591 o 8 -1 9 6.794 6.884 5.697 o 8 0 0 62.592 67.888 5.193 o 8 0 1 165.230 167.999 7.972 o 8 0 2 8.757 7.851 5.672 o 8 0 3 1.980 1.506 2.055 o 8 0 4 74.300 67.592 4.010 o 8 0 5 67.592 66.710 4.094 o 8 0 6 104.156 101.420 9.804 o 8 0 7 16.994 9.289 2.728 o 8 0 9 5.947 9.149 4.300 o 8 0 10 1.542 1.890 2.597 o 8 0 11 35.887 36.686 9.007 o 8 1 0 280.170 298.572 9.943 o 8 1 1 68.358 67.698 3.241 o 8 1 2 7.707 5.527 1.383 o 8 1 3 0.059 1.595 1.550 o 8 1 4 21.090 20.328 2.270 o 8 1 5 5.746 4.983 1.756 o 8 1 6 33.041 36.611 3.535 o 8 1 7 2.109 1.585 2.067 o 8 1 9 32.211 34.447 3.593 o 8 1 10 33.714 30.564 3.548 o 8 1 11 38.502 32.770 6.121 o 8 2 0 760.386 786.930 19.329 o 8 2 1 622.122 650.099 16.451 o 8 2 2 20.456 15.809 1.641 o 8 2 3 136.470 139.382 5.751 o 8 2 4 23.681 22.786 2.619 o 8 2 5 111.765 112.158 7.274 o 8 2 6 66.832 65.900 3.789 o 8 2 7 165.217 162.112 8.650 o 8 2 8 28.452 32.950 2.997 o 8 2 9 37.339 30.444 3.407 o 8 2 10 12.812 11.187 3.105 o 8 2 11 26.161 26.020 4.344 o 8 2 12 8.205 6.521 4.998 o 8 3 0 343.980 346.159 10.273 o 8 3 1 16.308 19.933 3.281 o 8 3 2 265.859 265.034 9.028 o 8 3 3 19.682 20.602 3.085 o 8 3 4 27.407 24.195 2.425 o 8 3 6 1.282 1.094 1.426 o 8 3 7 38.799 39.082 5.142 o 8 3 8 8.101 8.704 3.387 o 8 3 9 0.060 0.671 1.908 o 8 3 10 122.410 124.328 6.137 o 8 3 11 71.863 76.684 6.858 o 8 3 12 25.256 21.526 7.286 o 8 4 0 91.579 98.050 5.201 o 8 4 1 92.517 87.422 4.485 o 8 4 2 233.702 226.600 8.034 o 8 4 3 0.621 0.941 1.648 o 8 4 4 6.172 5.276 2.221 o 8 4 5 3.495 2.996 4.664 o 8 4 6 0.003 0.499 1.393 o 8 4 7 220.426 227.713 12.375 o 8 4 8 1.427 2.562 1.867 o 8 4 9 14.189 10.476 2.396 o 8 4 10 47.265 46.210 4.286 o 8 4 11 19.570 10.673 3.782 o 8 4 12 17.123 14.490 5.857 o 8 5 0 44.315 43.332 3.551 o 8 5 1 247.206 263.675 9.057 o 8 5 2 54.639 49.509 3.531 o 8 5 3 121.250 121.518 5.576 o 8 5 4 7.940 8.208 2.545 o 8 5 5 75.804 79.052 5.698 o 8 5 6 58.643 57.010 7.563 o 8 5 7 13.487 9.751 5.568 o 8 5 8 0.515 2.975 3.009 o 8 5 9 43.337 45.518 4.720 o 8 5 10 41.108 33.866 7.708 o 8 6 0 15.885 13.491 3.206 o 8 6 1 79.638 79.944 4.976 o 8 6 2 137.793 137.761 6.244 o 8 6 3 30.698 29.239 2.928 o 8 6 4 4.319 4.953 2.075 o 8 6 5 27.152 23.728 3.186 o 8 6 6 37.439 38.215 9.844 o 8 6 7 20.062 13.105 3.376 o 8 6 8 19.044 18.370 5.574 o 8 6 9 35.504 27.132 7.998 o 8 7 0 3.496 3.279 2.079 o 8 7 1 77.207 67.770 5.932 o 8 7 2 57.537 49.563 3.861 o 8 7 3 115.611 120.740 6.110 o 8 7 4 138.444 140.304 12.046 o 8 7 5 1.095 1.925 1.972 o 8 7 6 120.689 111.022 6.930 o 8 7 7 155.551 164.758 10.208 o 8 8 0 15.358 16.274 3.025 o 8 8 1 5.895 5.671 2.131 o 8 8 2 13.781 10.081 4.985 o 8 8 3 102.933 104.162 6.081 o 8 8 5 4.659 5.657 5.611 o 8 8 6 52.750 44.638 8.881 o 8 9 0 16.187 19.836 4.895 o 8 9 1 64.051 48.685 6.773 o 8 9 2 79.590 83.235 8.610 o 8 9 4 152.937 182.378 18.125 o 9 -2 1 14.915 16.687 6.983 o 9 -2 2 1.601 3.613 7.571 o 9 -2 3 82.830 84.335 19.311 o 9 -2 4 23.475 28.348 7.906 o 9 -2 5 9.057 9.482 5.548 o 9 -1 1 14.298 7.590 2.782 o 9 -1 2 9.184 16.711 3.642 o 9 -1 3 11.869 10.705 3.166 o 9 -1 4 119.291 104.893 10.250 o 9 -1 5 111.440 106.700 7.953 o 9 -1 6 24.102 18.923 6.339 o 9 -1 7 7.090 7.114 6.116 o 9 0 0 137.366 154.933 10.486 o 9 0 1 68.364 65.939 7.689 o 9 0 2 35.813 30.780 4.209 o 9 0 3 0.560 0.048 2.226 o 9 0 4 25.516 34.820 4.431 o 9 0 5 129.239 119.205 7.972 o 9 0 7 24.889 29.475 8.157 o 9 1 0 50.433 46.075 4.710 o 9 1 1 0.040 0.288 2.866 o 9 1 2 60.010 55.738 4.676 o 9 1 3 241.970 251.410 10.187 o 9 1 4 68.859 73.414 5.280 o 9 1 5 17.656 19.356 3.314 o 9 1 6 19.610 18.548 3.283 o 9 1 7 1.728 5.514 2.575 o 9 1 8 11.494 6.540 3.435 o 9 1 9 49.417 27.877 7.876 o 9 2 0 26.347 19.043 2.707 o 9 2 1 5.456 2.798 1.622 o 9 2 3 17.861 16.616 3.896 o 9 2 4 29.268 30.627 3.307 o 9 2 5 158.693 154.626 7.215 o 9 2 6 0.995 2.188 2.548 o 9 2 7 54.188 57.060 6.907 o 9 2 8 39.709 34.002 4.405 o 9 2 9 43.534 49.215 10.750 o 9 3 0 133.405 126.096 11.991 o 9 3 1 21.211 24.020 3.624 o 9 3 2 4.954 6.684 2.235 o 9 3 4 0.016 2.120 1.932 o 9 3 5 40.497 41.292 4.838 o 9 3 7 1.290 3.284 2.386 o 9 3 8 44.598 49.218 4.425 o 9 3 9 39.166 39.283 6.927 o 9 3 10 46.722 37.146 6.770 o 9 4 0 17.804 17.824 4.180 o 9 4 1 139.496 149.613 7.461 o 9 4 2 0.816 1.742 2.043 o 9 4 3 1.860 4.403 2.413 o 9 4 4 69.224 77.346 5.439 o 9 4 5 57.444 30.400 6.925 o 9 4 6 14.704 16.222 4.196 o 9 4 7 5.777 4.167 2.741 o 9 4 8 4.609 0.000 5.399 o 9 4 9 71.475 59.561 10.687 o 9 5 0 134.301 145.595 7.372 o 9 5 1 73.058 74.038 5.225 o 9 5 2 75.671 80.781 5.106 o 9 5 3 94.161 96.050 6.186 o 9 5 4 36.661 34.297 4.360 o 9 5 5 2.647 1.305 2.489 o 9 5 6 15.774 16.741 4.425 o 9 6 0 3.345 2.415 2.838 o 9 6 1 0.710 1.299 2.024 o 9 6 2 87.876 86.427 5.450 o 9 6 3 8.411 7.845 3.262 o 9 6 5 34.397 31.740 4.121 o 9 6 6 109.636 121.335 14.768 o 9 7 0 0.250 1.295 2.726 o 9 7 1 29.554 27.308 3.761 o 9 7 2 7.545 3.526 2.486 o 9 7 3 0.023 3.323 2.887 o 9 8 0 19.565 22.873 4.042 o 9 8 1 66.998 52.877 10.184 o 9 8 4 67.532 71.556 11.856 o 10 0 0 2.007 10.752 5.571 o 10 0 1 20.480 24.272 5.872 o 10 0 2 8.577 15.259 7.277 o 10 1 0 5.750 16.531 12.306 o 10 1 1 212.779 205.715 17.778 o 10 2 0 43.179 40.441 8.482 o 10 2 2 7.524 6.067 5.529 o 10 2 3 134.155 155.884 29.195 o 10 2 4 43.660 48.802 23.855 o 10 2 5 1.597 2.569 4.209 o 10 2 6 1.567 7.498 6.971 o 10 3 0 17.518 7.941 3.796 o 10 3 1 66.420 50.577 22.597 o 10 3 2 7.136 5.119 3.491 o 10 3 3 8.470 9.570 3.915 o 10 3 4 103.881 111.022 11.008 o 10 3 6 25.069 18.622 6.157 o 10 4 0 21.569 24.948 9.807 o 10 4 1 45.545 46.506 20.255 o 10 4 2 118.118 114.033 9.568 o 10 4 3 157.119 161.279 8.863 o 10 4 4 343.365 343.950 15.027 o 10 4 5 41.944 28.693 9.847 o 10 5 0 0.746 4.053 5.974 o 10 5 1 96.502 87.891 8.969 o 10 5 2 114.772 100.140 9.392 o 10 5 3 21.514 18.681 4.932 o 10 5 4 26.517 20.215 12.868 o 10 6 2 83.503 77.352 7.029 o 10 6 3 22.778 15.589 6.038 o