#------------------------------------------------------------------------------ #$Date: 2009-09-11 11:49:26 +0300 (Fri, 11 Sep 2009) $ #$Revision: 819 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2300125.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_2300125_Fobs loop_ _publ_author_name 'Llin\`as, Antonio' 'Box, Karl J.' 'Burley, Jonathan C.' 'Glen, Robert C.' 'Goodman, Jonathan M.' _publ_section_title ; A new method for the reproducible generation of polymorphs: two forms of sulindac with very different solubilities ; _journal_issue 2 _journal_name_full 'Journal of Applied Crystallography' _journal_page_first 379 _journal_page_last 381 _journal_volume 40 _journal_year 2007 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _[local]_cod_data_source_file kk5012Isup3.hkl _[local]_cod_data_source_block I loop_ _refln_index_h _refln_index_k _refln_index_l _refln_observed_status _refln_F_squared_meas _refln_F_squared_calc _refln_phase_calc _refln_d_spacing _gsas_i100_meas 1 0 0 o 492.031 435.132 0.00 12.19370 9.65 0 0 2 o 540.178 503.208 0.00 8.55159 5.34 1 0 -2 o 6359.367 6397.598 180.00 8.13530 57.15 0 1 1 o 1276.655 1254.353 0.00 7.38632 19.12 1 1 0 o 1954.694 1885.509 0.00 6.79844 25.08 1 1 -1 o 3677.062 3613.728 0.00 6.68009 45.66 1 0 2 o 5137.263 5243.287 0.00 6.23902 28.12 2 0 0 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o 104.405 64.846 0.00 1.81868 0.18 6 1 2 o 112.698 69.321 180.00 1.81834 0.19 5 2 -7 o 7.160 4.316 180.00 1.81754 0.01 2 1 8 o 2.213 1.317 0.00 1.81691 0.00 5 3 -4 o 3.958 2.362 180.00 1.81330 0.01 4 1 -9 o 0.015 0.009 180.00 1.81310 0.00 4 3 3 o 1.120 0.677 0.00 1.81276 0.00 4 2 5 o 135.673 95.825 0.00 1.80888 0.23 3 4 -3 o 154.491 116.302 0.00 1.80757 0.26 7 0 -2 o 23.488 18.016 180.00 1.80718 0.02 1 2 8 o 27.546 21.488 180.00 1.80681 0.05 3 3 -7 o 20.712 16.931 180.00 1.80572 0.03 6 2 -5 o 66.752 60.024 0.00 1.80225 0.11 4 1 6 o 138.241 128.200 0.00 1.79875 0.23 7 0 -4 o 138.962 131.500 0.00 1.79551 0.12 3 4 1 o 0.002 0.002 180.00 1.79474 0.00 1 4 4 o 54.084 51.274 0.00 1.79439 0.09 2 4 3 o 51.093 45.193 0.00 1.78997 0.09 6 1 -7 o 6.821 5.736 0.00 1.78615 0.01 2 2 -9 o 113.990 96.477 180.00 1.77938 0.19 2 0 -10 o 415.274 351.229 0.00 1.77932 0.34 2 3 6 o 8.864 7.484 0.00 1.77918 0.01 1 4 -5 o 644.725 515.575 180.00 1.77462 1.06 5 3 1 o 128.352 105.702 0.00 1.77059 0.21 1 2 -9 o 73.745 62.605 180.00 1.76924 0.12 7 1 -3 o 414.546 357.645 180.00 1.76864 0.68 3 3 5 o 208.279 182.406 180.00 1.76813 0.34 6 2 1 o 17.594 17.302 180.00 1.76487 0.03 7 1 -2 o 0.005 0.005 180.00 1.76472 0.00 5 3 -5 o 342.542 362.170 180.00 1.76317 0.56 3 4 -4 o 171.527 190.720 0.00 1.76212 0.28 1 0 -10 o 77.119 86.661 0.00 1.76191 0.06 1 1 9 o 111.064 128.757 180.00 1.76132 0.18 3 0 -10 o 56.369 73.161 0.00 1.75945 0.05 0 4 5 o 83.104 131.852 0.00 1.75673 0.14 2 4 -5 o 1.225 2.144 0.00 1.75551 0.00 7 1 -4 o 0.859 1.706 0.00 1.75386 0.00 3 2 -9 o 32.384 70.076 180.00 1.75234 0.05 1 3 7 o 15.076 30.851 0.00 1.74888 0.02 3 4 2 o 8.377 11.000 180.00 1.74436 0.01 7 1 -1 o 24.283 27.991 180.00 1.74245 0.04 7 0 0 o 238.430 268.570 180.00 1.74196 0.19 6 2 -6 o 0.235 0.263 0.00 1.74181 0.00 2 1 -10 o 150.357 159.942 0.00 1.73875 0.24 6 0 -8 o 64.980 69.738 180.00 1.73047 0.05 5 1 5 o 168.067 171.534 180.00 1.72866 0.27 4 3 -7 o 63.016 62.491 180.00 1.72709 0.10 5 2 4 o 137.027 135.465 0.00 1.72675 0.22 6 1 3 o 101.073 99.867 0.00 1.72668 0.16 0 2 9 o 288.152 292.706 0.00 1.72376 0.46 1 1 -10 o 16.317 17.207 180.00 1.72249 0.03 7 1 -5 o 14.999 16.263 180.00 1.72171 0.02 2 3 -8 o 39.093 43.278 180.00 1.72116 0.06 3 1 -10 o 6.531 7.502 0.00 1.72019 0.01 1 3 -8 o 11.310 13.717 0.00 1.71866 0.02 4 4 -2 o 11.008 13.501 180.00 1.71829 0.02 4 3 4 o 4.533 5.613 180.00 1.71796 0.01 4 4 -1 o 0.047 0.059 0.00 1.71747 0.00 5 2 -8 o 32.679 43.495 180.00 1.71306 0.05 5 1 -9 o 518.913 693.115 0.00 1.71266 0.82 2 4 4 o 104.648 141.255 0.00 1.71164 0.17 7 0 -6 o 53.096 72.112 0.00 1.71115 0.04 0 0 10 o 40.575 55.781 0.00 1.71032 0.03 5 3 2 o 53.395 75.467 0.00 1.70881 0.08 3 0 8 o 7.396 10.648 0.00 1.70796 0.01 3 2 7 o 19.570 28.885 0.00 1.70689 0.03 4 0 -10 o 0.137 0.208 0.00 1.70583 0.00 1 4 5 o 16.502 25.508 0.00 1.70502 0.03 7 1 0 o 78.172 124.388 0.00 1.70384 0.12 3 4 -5 o 0.252 0.411 0.00 1.70279 0.00 4 4 -3 o 40.692 67.075 180.00 1.70201 0.06 5 3 -6 o 23.156 38.053 0.00 1.69993 0.04 4 4 0 o 15.729 25.674 180.00 1.69961 0.02 6 2 2 o 3.431 5.025 180.00 1.69716 0.01 2 2 8 o 4.164 5.649 0.00 1.69600 0.01 6 1 -8 o 0.348 0.389 0.00 1.69308 0.00 4 2 -9 o 75.521 83.462 180.00 1.69289 0.12 3 3 -8 o 0.060 0.059 0.00 1.69023 0.00 1 4 -6 o 532.229 483.853 0.00 1.68432 0.83 0 3 8 o 0.681 0.623 0.00 1.68315 0.00 3 4 3 o 8.625 7.996 180.00 1.68151 0.01 4 2 6 o 1.408 1.309 0.00 1.68120 0.00 7 1 -6 o 0.000 0.000 180.00 1.67498 0.00 0 1 10 o 1.640 1.588 0.00 1.67420 0.00 2 4 -6 o 1.246 1.206 180.00 1.67412 0.00 3 1 8 o 40.259 38.473 180.00 1.67199 0.06 6 2 -7 o 89.188 84.056 0.00 1.67090 0.14 6 3 -2 o 251.708 236.638 0.00 1.67074 0.39 4 4 -4 o 0.679 0.631 0.00 1.67002 0.00 4 1 -10 o 18.566 17.247 0.00 1.66998 0.03 6 3 -3 o 254.169 228.476 0.00 1.66789 0.39 4 4 1 o 125.273 110.959 0.00 1.66625 0.19 6 0 4 o 625.631 553.645 180.00 1.66597 0.48 0 4 6 o 172.456 156.148 0.00 1.66288 0.27 6 3 -1 o 14.504 14.153 180.00 1.65779 0.02 4 1 7 o 73.068 71.473 180.00 1.65727 0.11 7 2 -3 o 1.450 1.420 180.00 1.65654 0.00 3 3 6 o 35.875 34.632 180.00 1.65429 0.05 2 3 7 o 18.204 17.448 0.00 1.65376 0.03 7 2 -2 o 304.894 290.160 180.00 1.65332 0.47 2 1 9 o 145.382 135.331 180.00 1.65220 0.22 7 1 1 o 31.413 29.138 0.00 1.65205 0.05 1 2 9 o 25.697 22.903 180.00 1.65052 0.04 6 3 -4 o 23.338 20.195 180.00 1.64950 0.04 7 2 -4 o 3.395 2.659 0.00 1.64437 0.01 5 0 6 o 0.111 0.088 180.00 1.64274 0.00 5 3 3 o 30.740 25.308 180.00 1.63785 0.05 7 2 -1 o 67.167 54.533 0.00 1.63496 0.10 3 4 -6 o 3.505 2.837 0.00 1.63396 0.01 1 0 10 o 36.655 29.633 0.00 1.63292 0.03 6 1 4 o 106.353 85.995 180.00 1.63253 0.16 2 2 -10 o 12.116 9.805 180.00 1.63191 0.02 6 2 3 o 51.960 41.544 180.00 1.62191 0.08 4 3 5 o 61.505 49.199 0.00 1.62185 0.09 4 3 -8 o 0.352 0.285 180.00 1.63093 0.00 1 5 -1 o 2.095 1.679 0.00 1.62165 0.00 7 0 2 o 46.836 37.521 180.00 1.62166 0.04 0 5 1 o 1.997 1.621 180.00 1.63042 0.00 6 3 0 o 2.580 2.095 0.00 1.63014 0.00 1 3 8 o 83.411 68.018 180.00 1.62036 0.13 4 4 2 o 5.982 4.908 0.00 1.62005 0.01 5 3 -7 o 146.882 119.037 180.00 1.62808 0.22 2 4 5 o 21.883 17.720 180.00 1.62782 0.03 1 2 -10 o 185.244 159.006 180.00 1.61844 0.28 5 0 -10 o 1.120 0.904 0.00 1.62706 0.00 7 2 -5 o 2.096 1.843 0.00 1.61779 0.00 7 1 -7 o 65.628 59.094 0.00 1.61720 0.10 6 3 -5 o 118.783 107.572 0.00 1.61706 0.18 3 2 -10 o 10.502 9.730 180.00 1.61653 0.02 4 4 -5 o 28.449 22.736 180.00 1.62491 0.04 5 2 5 o 147.037 117.028 0.00 1.62355 0.22 1 5 0 o 7.431 5.913 0.00 1.62330 0.01 1 4 6 o 28.402 29.681 0.00 1.61325 0.04 5 1 6 o 0.513 0.540 180.00 1.61066 0.00 3 4 4 o 4.043 4.249 180.00 1.61052 0.01 1 5 1 o 34.570 36.316 180.00 1.61048 0.05 5 2 -9 o 9.557 9.997 0.00 1.61028 0.01 0 5 2 o 117.799 117.131 180.00 1.60864 0.18 1 5 -2 o 155.884 136.444 180.00 1.60566 0.23 7 2 0 o 62.944 50.498 180.00 1.60294 0.09 1 1 10 o 6.626 5.184 180.00 1.60139 0.01 2 3 -9 o 96.995 75.423 180.00 1.60048 0.14 6 1 -9 o 38.314 29.927 180.00 1.59903 0.06 5 1 -10 o 0.422 0.353 180.00 1.59587 0.00 6 2 -8 o 35.145 31.366 0.00 1.59397 0.05 5 4 -2 o 10.128 9.278 180.00 1.59327 0.01 1 3 -9 o 38.040 35.082 0.00 1.59309 0.06 1 4 -7 o 5.521 5.199 180.00 1.59255 0.01 7 1 2 o 57.403 57.785 0.00 1.59077 0.08 6 3 1 o 7.523 7.813 180.00 1.58990 0.01 2 4 -7 o 198.253 210.690 0.00 1.58920 0.29 5 4 -1 o 83.908 93.851 0.00 1.58730 0.12 2 1 -11 o 26.084 29.574 0.00 1.58657 0.04 2 5 -1 o 10.023 11.511 0.00 1.58551 0.01 5 4 -3 o 160.155 183.938 0.00 1.58551 0.23 1 5 2 o 11.288 13.035 0.00 1.58420 0.02 2 5 0 o 0.260 0.298 180.00 1.58179 0.00 7 0 -8 o 3.706 4.198 180.00 1.58072 0.00 3 3 -9 o 45.589 51.642 0.00 1.58072 0.07 8 0 -4 o 110.471 124.491 0.00 1.58017 0.08 7 2 -6 o 16.819 18.658 180.00 1.57883 0.02 0 2 10 o 0.249 0.273 0.00 1.57818 0.00 8 0 -2 o 14.933 16.241 0.00 1.57762 0.01 3 1 -11 o 7.822 8.503 180.00 1.57759 0.01 1 5 -3 o 70.888 75.437 0.00 1.57657 0.10 3 2 8 o 6.612 6.999 0.00 1.57633 0.01 2 5 -2 o 61.963 64.670 0.00 1.57571 0.09 4 2 -10 o 5.963 6.087 180.00 1.57465 0.01 0 5 3 o 18.983 19.236 0.00 1.57420 0.03 6 3 -6 o 53.741 53.936 180.00 1.57298 0.08 4 4 -6 o 33.720 36.186 0.00 1.56987 0.05 0 4 7 o 242.010 265.866 180.00 1.56926 0.35 1 1 -11 o 37.332 41.337 180.00 1.56905 0.05 5 4 0 o 2.892 3.314 180.00 1.56804 0.00 2 5 1 o 11.861 13.372 0.00 1.56484 0.02 5 4 -4 o 29.202 32.562 180.00 1.56459 0.04 4 4 3 o 0.138 0.151 0.00 1.56424 0.00 4 2 7 o 0.951 1.026 0.00 1.56398 0.00 5 3 4 o 45.120 41.868 180.00 1.56186 0.07 3 4 -7 o 70.066 55.549 180.00 1.55972 0.10 4 0 8 o 110.340 87.706 0.00 1.55976 0.08 2 2 9 o 54.468 43.185 0.00 1.55972 0.08 0 3 9 o 66.029 52.095 180.00 1.55965 0.10 7 2 1 o 2.181 1.715 0.00 1.55959 0.00