#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:05:02 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180821 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/52/2015237.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_2015237_Fobs loop_ _publ_author_name 'Cowan, John A.' 'Howard, Judith A. K.' 'Mason, Sax A.' 'McIntyre, Garry J.' 'Lo, Samuel M.-F.' 'Mak, Toby' 'Chui, Stephen S.-Y.' 'Cai, Jiwen' 'Cha, John A.' 'Williams, Ian D.' _publ_section_title ; Neutron diffraction studies of the 1:1 and 2:1 cocrystals of benzene-1,2,4,5-tetracarboxylic acid and 4,4'-bipyridine ; _journal_coeditor_code FG1884 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o157 _journal_page_last o161 _journal_volume 62 _journal_year 2006 _space_group_IT_number 9 _symmetry_space_group_name_Hall 'C -2yc' _symmetry_space_group_name_H-M 'C 1 c 1' _cell_angle_alpha 90.000 _cell_angle_beta 112.270 _cell_angle_gamma 90.000 _cell_length_a 12.0090 _cell_length_b 15.4840 _cell_length_c 15.2210 _exptl_crystal_F_000 944.67 _reflns_d_resolution_high 0.7985 _cod_data_source_file fg1884IIsup3.hkl _cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' [bipy-H2][1245-H3]2 (Neutron; 20K)' _shelx_refln_list_code 3 _shelx_f_calc_maximum 662.24 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y, z+1/2' 'x+1/2, y+1/2, z' 'x+1/2, -y+1/2, z+1/2' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_meas _refln_F_sigma _refln_A_calc _refln_B_calc 2 0 0 216.5152 1.1597 21.8738 224.9326 4 0 0 134.7047 1.6893 -116.7941 76.2885 6 0 0 235.1883 1.6705 -23.6478 -234.5325 8 0 0 110.7490 2.3634 94.2405 -54.5490 10 0 0 115.2841 2.4614 85.6969 -72.9055 12 0 0 360.0967 2.1286 319.3807 -169.4053 1 1 0 77.5568 1.0858 57.2341 51.7803 3 1 0 15.5125 4.6334 2.3285 -5.8834 5 1 0 266.7295 0.6971 -226.5608 -155.3730 7 1 0 67.1975 4.5566 20.5634 -68.3828 9 1 0 56.0937 3.5583 -48.9219 -19.7700 11 1 0 146.6249 2.8222 -5.6235 -149.5017 13 1 0 49.1065 2.5998 -29.9938 -37.4646 0 2 0 129.8276 1.0335 126.3674 0.0000 2 2 0 82.1763 1.5414 -39.0273 72.4960 4 2 0 65.9239 1.5057 19.6184 -67.4618 6 2 0 71.8020 2.4547 -31.3931 64.5683 8 2 0 87.4919 2.6869 89.3281 5.0831 10 2 0 96.1396 1.9751 -72.7074 63.1960 12 2 0 217.4729 2.7159 183.7505 -108.1038 1 3 0 78.4425 1.5392 3.2694 -77.6986 3 3 0 41.7305 3.5874 -14.7584 34.3478 5 3 0 44.8030 2.7520 10.6479 47.1984 7 3 0 45.9412 3.5456 15.7422 -41.0612 9 3 0 129.2589 2.5386 -95.0510 -86.2788 11 3 0 104.7261 2.3576 65.4864 80.8920 0 4 0 128.2719 1.3952 126.5237 0.0000 2 4 0 140.7205 1.5352 -90.1165 -110.4837 4 4 0 140.7068 5.8292 150.2403 24.2649 6 4 0 39.6347 2.2954 37.1035 12.4773 8 4 0 55.9276 2.5980 -40.1531 34.2949 10 4 0 171.0897 4.7483 -38.8112 -164.4705 12 4 0 56.2224 2.6103 -47.3871 -26.4554 1 5 0 21.9863 4.1369 -14.5435 -9.2925 3 5 0 32.9434 1.9152 -28.5977 12.4289 5 5 0 71.2999 2.0598 65.1097 24.7929 7 5 0 55.7069 1.9366 49.9060 -26.9800 9 5 0 76.1681 3.0072 -6.6436 -72.1752 11 5 0 118.0325 1.9560 2.8151 -119.6910 2 6 0 177.0385 1.7410 89.0215 153.9854 4 6 0 69.1355 2.2095 69.4826 15.3900 6 6 0 107.8900 1.6835 3.5657 104.5219 8 6 0 133.1776 2.4095 133.5503 -20.5578 10 6 0 103.9128 2.8712 -98.0960 -38.8650 12 6 0 53.5965 4.0253 12.0683 54.8772 1 7 0 104.3781 2.0588 -67.6881 -82.2021 3 7 0 90.1976 2.2982 -91.7091 -2.8287 5 7 0 33.3493 2.2878 -32.9325 6.4914 7 7 0 204.0768 2.4170 7.1992 -204.3857 9 7 0 91.9517 2.7158 -24.2820 86.2129 11 7 0 121.3191 2.6429 115.4853 46.6879 0 8 0 115.0694 2.0466 112.3353 0.0000 2 8 0 90.9801 2.2780 -84.3152 -28.4982 4 8 0 113.7763 2.2506 102.0878 -60.4846 6 8 0 63.5792 2.7016 21.6122 60.7228 8 8 0 250.4357 2.2376 -212.0865 137.5104 10 8 0 105.4294 2.8298 -75.2933 -73.1222 1 9 0 54.7467 2.6273 48.1776 7.4054 3 9 0 65.0877 2.3914 59.3618 -34.9483 5 9 0 136.8620 2.1843 -138.0984 -9.9976 7 9 0 100.9299 2.7225 -92.3870 30.4427 9 9 0 111.5063 1.5635 -114.6695 -8.3060 11 9 0 85.9329 2.3390 17.2759 -84.5207 0 10 0 131.1927 2.1997 -128.4916 0.0000 2 10 0 201.5566 2.0049 201.9735 22.8986 4 10 0 185.6786 2.1003 185.2661 -11.3856 6 10 0 103.6549 2.5524 101.5179 18.7486 8 10 0 74.3360 2.6564 28.9177 -64.8624 10 10 0 96.7979 4.0533 98.2204 -12.5793 1 11 0 151.0568 2.2735 -28.8215 148.6251 3 11 0 133.7218 1.5642 -126.3122 -45.5146 5 11 0 65.2780 4.2001 23.5971 -65.4853 7 11 0 157.3388 2.3410 46.8926 -150.2572 9 11 0 91.7481 2.0871 -81.6205 43.4630 11 11 0 78.6859 3.9369 9.4332 -69.7745 0 12 0 272.7672 2.0244 271.8650 0.0000 2 12 0 213.0523 2.1740 136.5134 162.7214 4 12 0 212.7544 2.2461 -41.6268 210.1455 6 12 0 230.5125 1.8150 153.5273 -173.8986 8 12 0 24.9891 3.6397 11.4159 20.1337 10 12 0 55.5175 2.5966 -13.1004 -58.3111 1 13 0 348.9395 2.0997 56.3201 349.9860 3 13 0 93.8323 2.3640 -87.4315 -20.6719 5 13 0 148.6082 1.6973 -141.1180 -42.5734 7 13 0 90.7767 3.0582 83.9601 -27.2575 9 13 0 121.6504 1.8082 116.8515 18.4250 0 14 0 144.2513 2.3781 142.3031 0.0000 2 14 0 70.8107 2.8404 -18.8749 67.3288 4 14 0 190.9699 2.2113 -155.1356 115.0977 6 14 0 128.1609 2.5827 -71.9719 -107.2027 8 14 0 67.0115 3.2860 -23.0752 -63.2208 1 15 0 113.3387 2.4773 -101.6939 43.4456 3 15 0 95.5045 2.7843 22.4736 -92.1439 5 15 0 86.2815 2.8769 54.4064 67.7689 7 15 0 30.5203 4.4700 -17.3393 -13.0897 0 16 0 27.9297 3.1515 25.6691 0.0000 2 16 0 51.5622 3.5008 -43.3211 31.6026 4 16 0 108.7907 2.7020 -53.6023 -92.8003 6 16 0 47.9728 2.6306 -45.1764 9.4523 1 17 0 50.7489 2.6603 -38.8129 30.7933 3 17 0 27.1760 5.0740 -6.7457 -16.7269 5 17 0 141.0625 2.6820 -14.3379 141.2726 0 18 0 26.0452 5.0125 -13.6099 0.0000 2 18 0 59.7692 4.0520 41.9930 -42.9604 4 18 0 29.6591 3.8086 5.2408 -25.7095 1 19 0 42.1202 2.9609 -25.4477 29.1970 -13 1 1 51.3177 2.6879 -47.8007 -6.9094 -11 1 1 62.6699 2.4009 35.8576 54.7852 -9 1 1 41.3260 2.4855 38.4888 -16.9687 -7 1 1 159.5386 2.0444 -121.6673 -104.7231 -5 1 1 170.3634 1.8525 48.5908 -171.1854 -3 1 1 20.2684 2.0267 -10.8619 -15.2951 -1 1 1 15.3120 2.2996 -1.9943 12.8457 1 1 1 97.4791 1.1837 -95.0640 -21.2307 3 1 1 28.8090 1.8843 -3.0835 23.0777 5 1 1 107.9169 2.0322 -108.0476 -12.4961 7 1 1 85.9292 2.7354 -28.9580 77.9128 9 1 1 109.8517 2.6767 109.7048 1.0965 11 1 1 144.8283 2.4599 -29.5619 -140.3872 -12 2 1 77.2244 3.9928 -73.5676 16.0597 -10 2 1 139.2864 1.6997 -36.3932 -135.5854 -8 2 1 65.4322 3.0516 64.8277 11.0062 -6 2 1 129.7895 1.9643 -35.2307 -127.1706 -4 2 1 140.8972 1.7102 -131.6217 57.7960 -2 2 1 51.2721 1.6336 -35.9906 -38.8169 0 2 1 103.2346 0.8264 -99.9322 16.1512 2 2 1 229.2261 1.3695 -113.3499 -204.6991 4 2 1 19.8020 2.5189 3.4986 20.3594 6 2 1 27.1012 2.3278 -22.2062 -15.3285 8 2 1 42.7339 3.8459 11.6183 -42.2493 10 2 1 39.6279 2.0549 -18.5202 -35.3362 12 2 1 71.3951 3.2079 35.3872 -62.3422 -13 3 1 46.2693 1.4340 45.0223 5.1027 -11 3 1 152.6544 2.5574 135.1410 79.6158 -9 3 1 44.8122 2.1283 40.6980 0.5011 -7 3 1 144.5976 2.1199 129.0023 61.7751 -5 3 1 88.9080 2.1832 74.3864 -53.7119 -3 3 1 153.6051 1.5628 -120.7320 -96.6526 -1 3 1 102.0876 1.3879 49.0476 -86.5595 1 3 1 370.2551 0.3346 358.3615 133.9595 3 3 1 50.4972 2.3553 24.2192 -45.6704 5 3 1 33.0051 2.1782 -29.3354 -7.1411 7 3 1 46.1230 2.9591 -5.1272 -47.6491 9 3 1 76.5011 3.1098 -57.0816 53.6737 11 3 1 25.0722 3.6862 3.4491 25.0303 -12 4 1 38.0290 4.5139 17.8857 -32.2164 -10 4 1 51.0153 3.1068 48.4100 16.9795 -8 4 1 35.7421 2.9350 -5.2169 33.0156 -6 4 1 143.7032 2.0218 -92.1656 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77.7581 4.4785 34.1269 71.3939 -2 6 1 115.1105 1.8685 -105.7933 44.7172 0 6 1 91.7805 1.3711 62.2960 -64.2777 2 6 1 134.8296 1.9142 -21.1670 130.1443 4 6 1 121.7114 2.0445 -117.7280 -29.4519 6 6 1 50.2082 1.5685 45.0187 13.2992 8 6 1 80.7161 2.6563 78.7934 0.8863 10 6 1 80.0563 2.6782 -37.5580 71.5826 -11 7 1 45.6906 2.8904 -45.7150 5.3371 -9 7 1 172.2245 2.2604 -127.8948 -113.0368 -7 7 1 214.6331 2.1250 -68.2896 -205.9794 -5 7 1 49.5098 3.0533 -40.0642 27.1093 -3 7 1 137.2881 2.0193 -104.9745 -91.5874 -1 7 1 114.2777 2.0102 -9.1030 113.1150 1 7 1 55.1328 2.4499 -36.5206 40.5765 3 7 1 147.5670 1.9792 74.0979 -126.1584 5 7 1 22.9556 5.9432 -16.7142 -15.3880 7 7 1 87.6139 2.4732 -15.2434 -86.4112 9 7 1 228.9705 1.9020 -226.4659 64.2217 11 7 1 116.6961 2.7338 -113.2346 5.4808 -10 8 1 56.1115 3.6617 46.7967 27.1715 -8 8 1 58.2375 3.4905 -18.8463 54.1879 -6 8 1 67.5063 2.9576 49.4922 -39.1918 -4 8 1 21.3155 3.0282 -20.7370 8.8079 -2 8 1 107.4510 2.4782 -106.5936 3.4357 0 8 1 89.9359 1.2712 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36.8534 -33.4591 -7 13 1 145.3568 1.7326 136.6658 43.2188 -5 13 1 197.1077 2.7427 193.8612 35.6243 -3 13 1 74.8564 3.2763 9.9400 -79.7553 -1 13 1 79.9653 3.1219 -74.4460 22.7018 1 13 1 254.8662 2.2245 -122.0321 -219.3120 3 13 1 98.6068 2.5333 71.1684 67.2445 5 13 1 241.6385 1.4759 16.2372 240.8231 7 13 1 49.0009 2.6353 -37.2903 -31.1397 9 13 1 25.9662 4.0111 -21.4749 4.7302 -6 14 1 152.4128 4.7682 31.6362 -146.6122 -4 14 1 59.8054 3.4852 38.7476 48.8751 -2 14 1 145.2025 2.5253 -139.1783 47.4543 0 14 1 228.2834 2.0748 -161.5188 -154.0755 2 14 1 65.0142 3.0934 -38.4641 -53.8314 4 14 1 96.1706 2.6731 -79.2474 -44.4190 8 14 1 130.7821 2.8688 -68.4689 -112.0995 -9 15 1 86.7543 3.0816 78.5191 38.9364 -7 15 1 104.1033 2.9078 -55.6078 84.3328 -5 15 1 150.6842 2.3940 62.1468 134.1293 -3 15 1 83.9416 2.7998 41.7072 -78.3981 -1 15 1 137.1350 2.4143 128.4636 -36.9395 1 15 1 100.4247 2.7655 -31.1211 95.4147 3 15 1 141.9284 2.3440 136.7394 40.1528 5 15 1 102.8626 1.9848 -60.6672 82.0056 7 15 1 77.5763 1.4971 75.1524 24.6529 -8 16 1 101.8873 2.9718 92.0512 -51.7141 -6 16 1 91.8494 2.8467 -89.9288 7.4498 -4 16 1 22.0331 6.4583 11.2855 -20.2056 -2 16 1 120.6951 2.5463 -67.1347 -98.3399 0 16 1 114.0802 2.6030 35.9896 -105.9125 2 16 1 104.6655 1.8260 -99.0467 26.0491 4 16 1 24.6553 4.3436 22.6210 -15.7089 6 16 1 57.7700 2.5150 -2.9624 -53.6057 -5 17 1 126.4114 2.6184 12.1087 -127.1599 -3 17 1 25.1074 2.9324 -18.8749 3.1714 -1 17 1 39.5539 2.9675 -22.2807 -31.3540 1 17 1 35.8951 3.1880 13.4083 -30.6323 3 17 1 88.7893 2.9282 -25.6717 -85.9683 5 17 1 107.2245 2.7695 19.9340 -109.6088 -4 18 1 76.4344 3.3239 78.4684 19.1646 -2 18 1 138.2994 2.7034 4.5388 140.6117 0 18 1 23.4470 5.6308 -6.3240 19.8036 2 18 1 63.7172 3.2482 -62.0443 8.7245 4 18 1 189.2819 2.4410 -28.1629 -184.6683 -1 19 1 124.9576 2.5905 -27.1232 -126.9318 1 19 1 33.6577 3.4871 -4.8208 31.7459 -12 0 2 66.7022 2.1371 -50.6740 42.4425 -10 0 2 217.0785 2.3244 -107.6823 -187.4675 -8 0 2 86.4403 2.4476 -85.6847 -14.3553 -6 0 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