#------------------------------------------------------------------------------ #$Date: 2019-12-18 08:30:24 +0200 (Wed, 18 Dec 2019) $ #$Revision: 245309 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/32/2243217.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_2243217 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _symmetry_Int_Tables_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90 _cell_angle_beta 106.796(5) _cell_angle_gamma 90 _cell_length_a 14.985(2) _cell_length_b 6.0116(9) _cell_length_c 19.106(3) _cell_volume 1647.7(4) _computing_structure_refinement 'olex2.refine (Bourhis et al., 2015)' _cod_data_source_file su5532Isup2.hkl _cod_data_source_block I _shelx_refln_list_code 4 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y-1/2,z-1/2 loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_f_squared_weight _refln_observed_status -17 0 2 139.391 135.255 21.202 16.719 o -17 0 4 16.984 67.280 27.881 12.670 o -17 0 6 125.298 120.750 22.372 15.930 o -17 0 8 8.051 -14.144 13.357 56.001 o -17 0 10 11.372 16.647 22.870 19.180 o -17 0 12 15.476 -5.918 13.555 53.105 o -17 1 1 24.022 25.590 25.538 15.193 o -17 1 2 19.630 14.567 21.485 21.453 o -17 1 3 14.605 37.245 11.020 72.002 o -17 1 4 122.792 85.772 13.840 32.383 o -17 1 5 116.945 90.775 29.642 10.256 o -17 1 6 20.123 2.665 8.612 117.188 o -17 1 7 25.757 13.548 10.565 77.593 o -17 1 8 38.361 11.342 10.491 74.113 o -17 1 9 14.240 17.454 12.243 62.493 o -17 1 10 0.178 -13.349 11.598 76.272 o -17 1 11 34.595 48.117 12.771 50.876 o -17 1 12 54.339 42.816 13.925 41.890 o -17 2 4 71.045 31.451 14.778 36.946 o -17 2 5 203.167 189.614 26.025 10.936 o -17 2 6 515.754 586.248 55.940 2.436 o -17 2 7 15.421 8.354 12.540 60.577 o -17 2 8 7.062 2.814 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136.055 159.741 13.419 29.044 o 12 1 2 56.999 47.389 7.627 90.801 o 12 1 3 220.070 257.344 14.513 19.268 o 12 1 4 18.589 1.960 5.209 260.834 o 12 1 5 92.684 78.632 10.643 49.073 o 12 1 6 129.399 116.841 18.404 21.179 o 12 1 7 3.270 17.037 8.235 136.730 o 12 1 8 1.770 8.647 12.793 61.335 o 12 1 9 4.931 -14.925 10.138 97.055 o 12 1 10 12.548 11.679 10.291 87.479 o 12 1 11 54.943 66.922 14.710 37.048 o 12 2 0 15.844 16.488 9.706 93.889 o 12 2 1 9.621 8.065 7.398 162.512 o 12 2 2 89.644 77.067 14.352 34.373 o 12 2 3 965.058 1101.470 49.826 1.870 o 12 2 4 59.441 79.054 12.693 44.622 o 12 2 5 0.018 -4.375 6.382 252.009 o 12 2 6 13.247 0.181 7.061 176.658 o 12 2 7 10.961 4.600 5.699 252.381 o 12 2 8 0.120 -1.720 9.942 103.802 o 12 2 9 3.920 7.983 7.536 166.549 o 12 2 10 23.555 20.984 9.788 87.369 o 12 3 0 155.507 177.346 23.213 13.851 o 12 3 1 296.803 341.355 31.549 6.948 o 12 3 2 0.182 -5.015 9.405 115.928 o 12 3 3 452.385 466.333 35.924 4.811 o 12 3 4 67.180 30.882 13.353 43.755 o 12 3 5 14.364 13.551 8.883 111.439 o 12 3 6 122.662 146.850 18.053 21.395 o 12 3 7 3.444 -2.952 7.582 172.332 o 12 3 8 10.598 19.201 16.381 36.541 o 12 4 0 106.294 90.050 21.808 17.454 o 12 4 1 2.345 9.196 12.223 66.818 o 12 4 2 103.775 71.221 17.988 24.113 o 12 4 3 98.306 134.745 20.701 18.531 o 12 4 4 350.011 426.422 34.667 5.604 o 12 4 5 122.680 93.118 17.946 22.776 o 12 4 6 45.141 16.153 12.348 54.804 o 12 5 0 18.760 28.409 16.201 36.220 o 13 0 0 67.001 92.899 16.165 30.034 o 13 0 2 676.195 679.721 35.717 3.627 o 13 0 4 163.921 153.864 26.869 11.150 o 13 0 6 50.760 26.119 15.377 36.814 o 13 0 8 8.130 22.766 15.685 39.765 o 13 0 10 503.897 573.514 46.808 3.170 o 13 1 0 182.046 186.284 14.890 22.438 o 13 1 1 2.655 12.767 5.054 330.072 o 13 1 2 1023.340 1142.800 44.867 1.940 o 13 1 3 0.903 -5.204 6.019 279.227 o 13 1 4 523.937 578.573 32.988 4.703 o 13 1 5 2.523 0.699 8.940 125.723 o 13 1 6 72.480 55.391 9.804 61.835 o 13 1 7 13.998 16.893 9.333 101.479 o 13 1 8 7.737 22.268 10.406 85.525 o 13 1 9 16.200 -9.248 9.025 112.184 o 13 2 0 7.253 3.335 13.087 58.086 o 13 2 1 17.266 26.364 9.515 93.461 o 13 2 2 1616.030 1799.810 69.669 0.846 o 13 2 3 1398.330 1568.020 63.601 1.059 o 13 2 4 93.993 131.297 16.947 25.210 o 13 2 5 163.695 186.228 20.631 16.006 o 13 2 6 164.306 187.069 21.791 14.842 o 13 2 7 118.573 108.562 14.749 29.368 o 13 2 8 0.215 5.731 10.924 84.709 o 13 3 0 194.009 205.152 25.050 11.569 o 13 3 1 378.737 391.440 68.778 1.909 o 13 3 2 91.078 54.316 13.085 40.153 o 13 3 3 163.689 178.907 23.208 13.681 o 13 3 4 0.428 -8.704 8.818 131.595 o 13 3 5 1.417 -13.600 7.700 170.680 o 13 3 6 6.875 9.133 10.568 86.474 o 13 3 7 4.309 -14.000 13.708 53.884 o 13 4 0 0.055 -1.557 10.079 101.037 o 13 4 1 11.208 -14.549 10.451 88.400 o 13 4 2 1.823 22.605 12.632 61.233 o 13 4 3 35.422 27.889 14.534 42.181 o 14 0 0 31.119 33.855 10.371 73.958 o 14 0 2 129.732 150.590 36.078 7.012 o 14 0 4 10.931 17.496 16.388 36.557 o 14 0 6 3.902 4.543 20.689 23.777 o 14 0 8 182.047 197.093 30.022 8.981 o 14 1 0 6.854 -3.720 5.677 281.804 o 14 1 1 0.075 -4.129 6.017 283.269 o 14 1 2 217.554 221.104 15.928 18.644 o 14 1 3 92.324 77.657 11.196 46.543 o 14 1 4 78.344 80.552 11.270 48.474 o 14 1 5 4.617 16.927 7.479 160.369 o 14 1 6 542.012 566.880 33.054 4.639 o 14 1 7 145.373 144.824 32.094 8.518 o 14 1 8 25.742 -2.286 12.403 60.371 o 14 2 0 62.767 75.723 15.969 31.563 o 14 2 1 79.715 75.753 16.461 28.931 o 14 2 2 36.386 19.909 12.464 55.371 o 14 2 3 286.578 283.240 27.552 8.659 o 14 2 4 370.410 350.830 28.848 7.158 o 14 2 5 158.071 147.329 19.368 18.185 o 14 2 6 108.555 62.318 15.879 28.948 o 14 3 0 23.285 2.739 15.525 40.024 o 14 3 1 168.561 156.975 22.988 13.991 o 14 3 2 150.539 136.032 20.862 16.796 o 14 3 3 50.032 55.815 15.030 36.838 o 14 3 4 23.915 12.290 11.204 71.014 o 14 4 0 4.087 1.267 12.169 68.011 o 15 0 0 1.149 -3.896 12.379 66.700 o 15 0 2 31.458 26.909 9.712 83.194 o 15 0 4 9.182 -5.324 20.285 24.614 o 15 0 6 1.084 -20.742 19.893 25.902 o 15 1 0 1.819 6.915 6.612 218.689 o 15 1 1 293.238 362.407 30.757 7.137 o 15 1 2 144.264 145.532 26.581 11.653 o 15 1 3 17.545 25.095 8.484 112.740 o 15 1 4 86.411 58.679 13.216 39.937 o 15 1 5 35.870 -0.095 12.009 61.422 o 15 2 0 9.101 14.942 10.226 89.383 o 15 2 1 597.272 599.191 52.631 2.538 o 15 2 2 17.113 25.322 9.584 92.730 o 15 2 3 251.139 326.332 28.360 8.473 o 15 2 4 169.166 182.851 21.281 15.261 o 15 3 0 0.580 10.436 12.670 62.581 o 15 3 1 66.618 26.500 16.297 32.099 o 16 0 0 12.114 4.565 8.155 136.120 o 16 0 2 464.980 478.695 33.176 5.188 o 16 1 0 132.834 125.480 18.040 21.439 o 16 1 1 70.573 63.735 14.412 36.746 o 16 1 2 783.157 833.344 55.224 2.018 o 16 1 3 6.913 21.463 17.466 32.488 o 16 2 0 0.301 1.357 11.291 80.160 o 16 2 1 67.786 62.448 21.567 19.222 o 17 0 0 132.956 103.970 21.675 16.745 o