#------------------------------------------------------------------------------ #$Date: 2016-04-06 16:46:55 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181885 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/74/2107444.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_2107444 _cell_angle_alpha 98.790 _cell_angle_beta 93.520 _cell_angle_gamma 95.390 _cell_length_a 5.0470 _cell_length_b 6.9790 _cell_length_c 16.3330 _exptl_crystal_F_000 226.00 _reflns_d_resolution_high 0.4866 _cod_data_source_file gw5041Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' written by MoPro.15' _shelx_refln_list_code 4 _shelx_f_calc_maximum 363.60 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries 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 0 0 3 314.438 313.867 2.413 o 0 0 4 586.005 616.726 3.387 o 0 0 5 14.990 15.079 0.505 o 0 0 6 92.252 96.833 1.399 o 0 0 7 16.222 16.783 0.474 o 0 0 8 62.891 64.071 0.826 o 0 0 9 392.971 384.402 2.209 o 0 0 10 430.283 416.158 2.670 o 0 0 11 604.864 581.898 3.318 o 0 0 12 3.522 4.223 0.249 o 0 0 13 920.273 898.965 4.746 o 0 0 14 45.597 46.966 1.099 o 0 0 15 132.995 132.725 2.157 o 0 0 16 4.709 4.762 0.418 o 0 0 17 83.240 80.693 1.802 o 0 0 18 57.123 55.810 1.653 o 0 0 19 11.387 12.397 0.821 o 0 0 20 63.797 68.562 2.317 o 0 0 21 24.746 27.647 1.515 o 0 0 22 32.616 32.193 1.992 o 0 0 23 47.604 49.334 2.759 o 0 0 24 41.942 42.338 2.660 o 0 0 25 18.100 16.234 1.960 o 0 0 26 80.114 87.670 4.618 o 0 0 27 13.223 17.911 2.206 o 0 0 28 31.331 31.236 2.967 o 0 0 29 0.322 2.060 0.910 o 0 0 30 0.214 1.706 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o 4 2 13 23.260 25.295 1.445 o 4 2 14 8.073 8.157 0.823 o 4 2 15 23.283 26.367 1.522 o 4 2 16 30.136 30.530 1.515 o 4 2 17 0.190 1.183 0.436 o 4 2 18 38.054 39.367 1.742 o 4 2 19 0.803 2.976 0.646 o 4 2 20 21.303 23.139 1.710 o 4 2 21 10.881 8.795 1.134 o 4 2 22 0.007 0.838 0.467 o 4 2 23 7.757 7.786 1.769 o 4 2 24 0.624 0.480 0.701 o 4 2 25 0.012 2.423 1.357 o 4 2 26 5.640 6.295 1.914 o 4 2 27 1.819 3.409 1.625 o 4 2 28 2.105 3.742 1.553 o 4 3 -31 0.032 0.409 0.575 o 4 3 -30 9.543 10.121 1.777 o 4 3 -29 27.708 26.308 2.105 o 4 3 -28 20.787 19.714 1.819 o 4 3 -27 26.167 25.030 1.789 o 4 3 -26 80.817 77.941 3.134 o 4 3 -25 0.018 0.736 0.498 o 4 3 -24 7.879 8.056 1.083 o 4 3 -23 24.766 25.066 1.577 o 4 3 -22 0.042 0.800 0.406 o 4 3 -21 6.179 4.949 0.636 o 4 3 -20 32.850 31.571 1.713 o 4 3 -19 131.169 138.166 3.576 o 4 3 -18 71.765 70.589 2.222 o 4 3 -17 38.694 39.035 1.624 o 4 3 -16 228.128 234.964 3.938 o 4 3 -15 165.756 168.315 3.058 o 4 3 -14 18.260 18.701 0.979 o 4 3 -13 95.209 95.737 2.162 o 4 3 -12 0.839 1.123 0.314 o 4 3 -11 16.490 15.356 1.125 o 4 3 -10 4.124 5.254 0.633 o 4 3 -9 40.516 39.828 1.399 o 4 3 -8 46.670 48.501 1.469 o 4 3 -7 21.931 22.702 0.990 o 4 3 -6 142.576 144.840 2.204 o 4 3 -5 76.645 79.634 1.593 o 4 3 -4 5.295 4.783 0.393 o 4 3 -3 28.911 28.060 0.894 o 4 3 -2 20.733 21.303 0.780 o 4 3 -1 159.178 158.298 1.995 o 4 3 0 78.241 72.539 1.374 o 4 3 1 24.677 24.018 0.932 o 4 3 2 82.788 76.656 2.222 o 4 3 3 1.378 1.421 0.310 o 4 3 4 92.879 90.209 2.418 o 4 3 5 116.541 110.855 2.415 o 4 3 6 0.061 0.607 0.275 o 4 3 7 28.667 25.667 1.284 o 4 3 8 16.118 14.536 0.977 o 4 3 9 21.693 23.449 1.358 o 4 3 10 67.506 70.716 2.375 o 4 3 11 1.112 2.247 0.560 o 4 3 12 2.268 1.432 0.473 o 4 3 13 5.657 3.995 0.652 o 4 3 14 3.790 2.894 0.552 o 4 3 15 43.947 44.355 1.860 o 4 3 16 0.002 1.176 0.487 o 4 3 17 6.156 4.243 0.686 o 4 3 18 16.093 16.254 1.317 o 4 3 19 0.066 1.804 0.752 o 4 3 20 0.016 1.612 0.617 o 4 3 21 0.240 0.850 0.622 o 4 3 22 7.199 8.172 2.017 o 4 3 23 1.869 1.510 0.828 o 4 3 24 13.613 18.550 2.475 o 4 3 25 1.576 2.117 1.000 o 4 3 26 5.836 8.937 2.419 o 4 3 27 1.229 3.383 1.652 o 4 4 -31 0.001 0.825 0.644 o 4 4 -30 11.828 11.037 1.478 o 4 4 -29 4.569 3.903 0.746 o 4 4 -28 2.147 2.263 0.732 o 4 4 -27 18.606 19.370 2.208 o 4 4 -26 1.134 0.838 0.400 o 4 4 -25 17.476 16.153 1.654 o 4 4 -24 10.634 10.419 1.302 o 4 4 -23 0.068 1.394 0.635 o 4 4 -22 7.419 5.378 0.720 o 4 4 -21 0.005 0.833 0.502 o 4 4 -20 5.774 5.199 0.820 o 4 4 -19 1.000 1.248 0.384 o 4 4 -18 0.149 0.704 0.404 o 4 4 -17 27.474 26.715 1.616 o 4 4 -16 13.803 12.456 1.074 o 4 4 -15 43.094 42.071 1.814 o 4 4 -14 30.464 29.599 1.496 o 4 4 -13 30.807 30.628 1.494 o 4 4 -12 232.731 232.663 4.419 o 4 4 -11 119.665 118.268 2.908 o 4 4 -10 3.644 2.979 0.434 o 4 4 -9 86.240 90.053 2.390 o 4 4 -8 29.633 31.086 1.453 o 4 4 -7 13.092 13.593 0.930 o 4 4 -6 2.825 3.418 0.444 o 4 4 -5 62.115 66.150 1.781 o 4 4 -4 1.634 2.132 0.302 o 4 4 -3 9.184 8.453 0.540 o 4 4 -2 286.059 300.162 3.681 o 4 4 -1 163.263 170.885 2.834 o 4 4 0 14.071 15.732 0.939 o 4 4 1 56.396 56.075 2.082 o 4 4 2 29.824 28.893 1.463 o 4 4 3 2.245 2.547 0.491 o 4 4 4 17.480 17.954 1.057 o 4 4 5 0.297 0.849 0.376 o 4 4 6 30.995 29.192 1.418 o 4 4 7 18.476 14.258 1.088 o 4 4 8 0.006 1.187 0.432 o 4 4 9 111.074 113.215 2.918 o 4 4 10 67.831 70.796 2.503 o 4 4 11 110.777 112.509 3.176 o 4 4 12 34.800 33.632 1.909 o 4 4 13 1.377 1.234 0.521 o 4 4 14 53.053 54.134 2.410 o 4 4 15 4.762 3.731 0.611 o 4 4 16 16.538 16.887 1.494 o 4 4 17 44.737 49.314 2.945 o 4 4 18 3.170 4.447 0.963 o 4 4 19 3.101 3.794 0.849 o 4 4 20 1.170 3.484 0.939 o 4 4 21 5.176 7.162 2.036 o 4 4 22 8.504 11.817 2.565 o 4 4 23 2.214 4.183 1.574 o 4 4 24 19.713 21.720 2.702 o 4 4 25 0.685 2.186 1.085 o 4 4 26 7.902 10.938 1.957 o 4 5 -30 0.651 1.628 0.676 o 4 5 -29 3.799 3.997 1.029 o 4 5 -28 7.926 9.206 1.574 o 4 5 -27 0.113 1.349 0.845 o 4 5 -26 7.872 7.252 1.380 o 4 5 -25 10.679 9.261 1.247 o 4 5 -24 0.004 0.697 0.457 o 4 5 -23 14.558 16.668 1.991 o 4 5 -22 97.308 104.213 3.862 o 4 5 -21 4.042 3.154 0.652 o 4 5 -20 110.993 112.855 3.539 o 4 5 -19 5.141 5.202 0.828 o 4 5 -18 5.961 5.743 0.773 o 4 5 -17 4.942 4.172 0.646 o 4 5 -16 0.035 0.494 0.392 o 4 5 -15 0.691 0.925 0.377 o 4 5 -14 43.728 44.659 1.879 o 4 5 -13 140.302 143.399 3.283 o 4 5 -12 124.313 128.910 3.337 o 4 5 -11 0.438 0.671 0.491 o 4 5 -10 21.584 21.813 1.303 o 4 5 -9 235.194 244.473 4.738 o 4 5 -8 1.034 2.969 0.743 o 4 5 -7 222.288 247.441 4.495 o 4 5 -6 37.049 40.655 1.745 o 4 5 -5 24.296 26.691 1.380 o 4 5 -4 28.864 30.591 1.236 o 4 5 -3 324.850 334.502 4.930 o 4 5 -2 333.154 360.689 4.888 o 4 5 -1 4.017 5.601 0.734 o 4 5 0 127.536 117.568 3.611 o 4 5 1 193.478 184.807 4.511 o 4 5 2 6.125 6.739 1.127 o 4 5 3 1.180 1.894 0.548 o 4 5 4 134.912 122.706 3.830 o 4 5 5 7.627 7.208 0.921 o 4 5 6 100.905 98.036 3.260 o 4 5 7 110.324 107.451 3.410 o 4 5 8 64.186 63.332 2.624 o 4 5 9 0.434 1.398 0.577 o 4 5 10 70.853 76.619 3.065 o 4 5 11 32.822 35.964 2.286 o 4 5 12 4.989 4.832 0.965 o 4 5 13 24.242 23.967 1.822 o 4 5 14 0.217 1.426 0.614 o 4 5 15 25.622 26.556 1.953 o 4 5 16 12.732 15.844 1.747 o 4 5 17 18.962 24.798 2.157 o 4 5 18 14.771 19.296 1.940 o 4 5 19 14.965 21.466 2.060 o 4 5 20 36.501 49.414 3.903 o 4 5 21 16.735 20.605 3.440 o 4 5 22 1.044 3.072 1.536 o 4 5 23 9.176 14.167 2.203 o 4 5 24 0.754 1.539 0.849 o 4 6 -29 11.791 13.462 1.872 o 4 6 -28 13.562 14.804 1.969 o 4 6 -27 0.758 0.994 0.768 o 4 6 -26 34.360 40.150 3.189 o 4 6 -25 6.154 6.774 1.361 o 4 6 -24 70.522 79.387 4.391 o 4 6 -23 3.078 3.563 0.988 o 4 6 -22 12.663 12.282 1.261 o 4 6 -21 12.143 12.951 1.252 o 4 6 -20 0.004 0.746 0.473 o 4 6 -19 70.151 70.671 2.853 o 4 6 -18 48.555 49.540 2.360 o 4 6 -17 0.568 0.915 0.452 o 4 6 -16 35.423 35.316 1.936 o 4 6 -15 4.898 3.990 0.645 o 4 6 -14 28.914 31.652 1.644 o 4 6 -13 258.600 269.592 4.635 o 4 6 -12 16.331 17.691 1.340 o 4 6 -11 258.979 279.085 4.976 o 4 6 -10 1.434 2.298 0.578 o 4 6 -9 31.183 31.571 1.693 o 4 6 -8 29.830 30.302 1.723 o 4 6 -7 0.426 1.020 0.472 o 4 6 -6 30.239 34.606 1.732 o 4 6 -5 1.097 1.371 0.421 o 4 6 -4 52.775 58.866 2.193 o 4 6 -3 79.823 79.489 2.898 o 4 6 -2 0.471 0.879 0.475 o 4 6 -1 41.251 44.438 2.252 o 4 6 0 113.334 115.834 3.609 o 4 6 1 29.467 27.280 2.019 o 4 6 2 262.215 271.023 5.602 o 4 6 3 21.924 20.223 1.397 o 4 6 4 126.668 120.290 3.820 o 4 6 5 46.536 46.363 2.050 o 4 6 6 1.826 1.950 0.608 o 4 6 7 30.761 33.144 2.168 o 4 6 8 0.535 4.071 1.119 o 4 6 9 10.883 11.745 1.314 o 4 6 10 9.513 10.257 1.186 o 4 6 11 1.523 4.350 1.016 o 4 6 12 11.915 12.362 1.330 o 4 6 13 6.207 4.646 0.909 o 4 6 14 33.644 34.933 2.497 o 4 6 15 73.661 83.258 3.826 o 4 6 16 0.048 3.282 1.143 o 4 6 17 2.135 3.726 1.202 o 4 6 18 3.099 4.797 1.353 o 4 6 19 5.083 8.085 1.657 o 4 6 20 0.539 0.882 0.829 o 4 6 21 3.925 4.035 1.599 o 4 6 22 3.338 4.167 1.714 o 4 6 23 0.009 0.767 0.583 o 4 7 -28 11.672 13.678 1.946 o 4 7 -27 9.073 10.711 1.701 o 4 7 -26 0.047 1.543 0.735 o 4 7 -25 4.747 5.977 1.270 o 4 7 -24 17.130 19.754 2.261 o 4 7 -23 0.745 1.305 0.645 o 4 7 -22 4.220 4.554 0.815 o 4 7 -21 0.421 0.492 0.305 o 4 7 -20 29.897 31.290 1.972 o 4 7 -19 26.713 27.243 1.821 o 4 7 -18 0.024 0.883 0.364 o 4 7 -17 41.990 44.585 2.266 o 4 7 -16 0.547 1.541 0.593 o 4 7 -15 155.406 167.916 3.870 o 4 7 -14 21.561 24.375 1.498 o 4 7 -13 12.370 12.184 1.028 o 4 7 -12 39.918 44.521 2.120 o 4 7 -11 8.892 9.738 1.022 o 4 7 -10 56.633 62.269 2.438 o 4 7 -9 58.669 69.506 2.974 o 4 7 -8 0.175 1.343 0.718 o 4 7 -7 68.181 63.591 2.829 o 4 7 -6 52.679 55.234 2.259 o 4 7 -5 0.916 1.497 0.500 o 4 7 -4 59.055 67.531 2.323 o 4 7 -3 7.450 6.374 0.817 o 4 7 -2 30.161 30.435 2.021 o 4 7 -1 0.617 2.532 0.740 o 4 7 0 27.503 27.470 2.222 o 4 7 1 4.564 4.962 1.043 o 4 7 2 13.808 10.972 1.281 o 4 7 3 91.035 84.628 3.592 o 4 7 4 56.079 53.585 2.675 o 4 7 5 2.565 1.469 0.564 o 4 7 6 7.253 7.213 0.943 o 4 7 7 5.941 5.297 0.820 o 4 7 8 3.954 3.768 0.861 o 4 7 9 0.657 1.584 0.608 o 4 7 10 7.838 4.346 0.619 o 4 7 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41.382 38.865 2.399 o 4 8 -2 36.470 40.634 2.196 o 4 8 -1 0.169 1.579 0.623 o 4 8 0 18.908 18.495 1.751 o 4 8 1 1.975 2.216 0.627 o 4 8 2 17.598 17.597 1.705 o 4 8 3 64.870 63.341 3.227 o 4 8 4 8.257 7.499 1.015 o 4 8 5 0.483 1.711 0.650 o 4 8 6 5.868 7.628 1.075 o 4 8 7 5.887 6.157 0.953 o 4 8 8 17.084 19.463 1.832 o 4 8 9 0.035 1.004 0.686 o 4 8 10 2.731 2.790 0.771 o 4 8 11 0.071 1.068 0.642 o 4 8 12 11.815 12.128 1.829 o 4 8 13 24.863 25.355 2.557 o 4 8 14 3.379 4.502 1.295 o 4 8 15 2.159 3.532 1.169 o 4 8 16 7.937 8.271 1.666 o 4 8 17 1.590 2.134 0.956 o 4 8 18 0.757 1.584 0.794 o 4 8 19 2.902 2.604 1.335 o 4 9 -25 2.511 2.224 0.773 o 4 9 -24 24.717 24.882 2.283 o 4 9 -23 22.690 22.520 2.190 o 4 9 -22 4.281 4.011 0.893 o 4 9 -21 22.853 22.080 1.782 o 4 9 -20 4.378 3.225 0.611 o 4 9 -19 0.029 0.845 0.468 o 4 9 -18 0.458 0.668 0.378 o 4 9 -17 10.990 10.992 1.214 o 4 9 -16 8.925 9.159 1.099 o 4 9 -15 1.239 1.052 0.432 o 4 9 -14 44.829 48.490 2.481 o 4 9 -13 51.545 56.809 2.548 o 4 9 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1.727 o 4 10 -16 8.345 8.619 1.471 o 4 10 -15 11.296 12.115 1.730 o 4 10 -14 62.154 62.173 4.338 o 4 10 -13 10.022 10.894 1.589 o 4 10 -12 26.285 26.114 1.929 o 4 10 -11 8.807 8.332 1.034 o 4 10 -10 47.784 51.324 3.090 o 4 10 -9 69.164 69.612 4.058 o 4 10 -8 0.973 2.678 1.030 o 4 10 -7 25.368 25.301 2.416 o 4 10 -6 31.106 28.592 2.281 o 4 10 -5 0.118 0.708 0.429 o 4 10 -4 11.909 10.002 1.228 o 4 10 -3 14.886 12.859 1.385 o 4 10 -2 1.220 1.093 0.560 o 4 10 -1 9.972 9.162 1.163 o 4 10 0 85.327 83.786 4.042 o 4 10 1 55.768 55.348 3.299 o 4 10 2 1.717 1.049 0.715 o 4 10 3 11.227 11.251 1.448 o 4 10 4 9.766 8.671 1.493 o 4 10 5 1.578 2.378 0.812 o 4 10 6 3.378 1.488 0.630 o 4 10 7 0.004 0.828 0.733 o 4 10 8 5.810 5.534 1.341 o 4 10 9 1.391 2.921 1.667 o 4 10 10 1.154 1.270 1.046 o 4 10 11 17.139 9.827 4.622 o 4 10 12 8.621 9.566 2.512 o 4 10 13 20.962 7.360 5.128 o 4 11 -19 0.046 0.681 0.723 o 4 11 -18 37.770 39.745 3.682 o 4 11 -17 1.441 1.102 0.628 o 4 11 -16 5.394 4.315 1.094 o 4 11 -15 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4.639 2.087 o 10 0 -6 0.502 1.601 1.305 o 10 0 -5 3.315 6.191 2.326 o 10 0 -4 0.295 1.109 1.241 o 10 0 -3 1.043 2.442 2.242 o 10 0 -2 4.003 3.210 1.788 o 10 0 -1 0.238 2.496 1.139 o 10 0 0 18.157 13.626 2.134 o 10 0 1 0.016 1.972 0.594 o 10 0 2 6.872 3.827 0.927 o 10 0 3 7.205 4.164 0.794 o 10 0 4 3.188 1.400 0.554 o 10 0 5 0.851 0.677 0.424 o 10 1 -9 2.486 1.767 1.712 o 10 1 -8 5.471 6.021 2.395 o 10 1 -7 0.049 1.724 1.487 o 10 1 -6 7.308 8.610 2.894 o 10 1 -5 3.313 3.466 1.826 o 10 1 -4 9.812 6.733 1.549 o 10 1 -3 0.086 1.213 0.619 o 10 1 -2 0.480 0.776 0.993 o 10 1 -1 0.509 2.136 0.964 o 10 1 0 0.728 2.944 1.119 o 10 1 1 2.504 1.795 0.800 o 10 1 2 10.105 5.772 1.030 o 10 1 3 6.183 4.195 0.932 o 10 2 -7 0.007 1.403 2.252 o 10 2 -6 0.112 0.913 0.800 o 10 2 -5 1.582 1.183 0.531 o 10 2 -4 6.830 2.943 0.684 o 10 2 -3 5.252 2.069 0.749 o 10 2 -2 0.015 1.333 0.804 o 10 2 -1 0.216 0.727 0.599 o 10 2 0 1.836 0.026 0.692 o