#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/40/2104010.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_2104010_Fobs loop_ _publ_author_name 'Cowan, John A.' 'Howard, Judith A. K.' 'McIntyre, Garry J.' 'Lo, Samuel M.-F.' 'Williams, Ian D.' _publ_section_title ; Variable-temperature neutron diffraction studies of the short, strong N···O hydrogen bonds in the 1:2 co-crystal of benzene-1,2,4,5-tetracarboxylic acid and 4,4'-bipyridyl ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 794 _journal_page_last 801 _journal_volume 59 _journal_year 2003 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 65.203 _cell_angle_beta 72.699 _cell_angle_gamma 77.099 _cell_length_a 7.3561 _cell_length_b 9.5856 _cell_length_c 10.1478 _exptl_crystal_F_000 200.99 _reflns_d_resolution_high 0.7877 _[local]_cod_data_source_file bs5001hex20sup2.hkl _[local]_cod_data_source_block hex20 #BEGIN Tags that were not found in dictionaries: _shelx_title ' hex30 in P-1' _shelx_refln_list_code 3 _shelx_F_calc_maximum 206.82 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' 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21.9812 0.0000 3 3 0 5.1825 0.9024 3.7389 0.0000 4 3 0 7.4315 0.8868 -7.1075 0.0000 5 3 0 45.2906 0.8063 -41.1175 0.0000 6 3 0 4.0126 3.4251 -1.7501 0.0000 7 3 0 35.6049 1.3699 -35.9447 0.0000 8 3 0 3.8593 1.8860 1.3985 0.0000 -7 4 0 29.5661 0.8264 28.4619 0.0000 -2 4 0 45.4265 0.8457 -44.4602 0.0000 -1 4 0 16.4346 0.9090 16.1138 0.0000 0 4 0 42.0148 0.3016 41.7036 0.0000 1 4 0 5.2408 0.6831 4.4463 0.0000 2 4 0 4.6511 0.6346 -3.1935 0.0000 3 4 0 16.9523 0.8417 17.7583 0.0000 4 4 0 53.5221 0.7766 -53.0757 0.0000 5 4 0 25.2588 1.0963 -21.3052 0.0000 6 4 0 57.3221 0.7243 53.1629 0.0000 -7 5 0 15.7546 1.2697 17.7106 0.0000 -2 5 0 15.6488 0.8056 15.3319 0.0000 -1 5 0 11.4835 0.5965 -11.7671 0.0000 0 5 0 64.4966 0.8266 65.2239 0.0000 1 5 0 29.7634 0.9367 -29.8925 0.0000 2 5 0 88.3724 0.9398 -89.3647 0.0000 3 5 0 9.3674 0.6781 -9.8506 0.0000 4 5 0 10.6304 1.2936 9.1691 0.0000 5 5 0 34.6294 0.8012 31.9263 0.0000 -6 6 0 71.5920 0.1317 71.4341 0.0000 -2 6 0 105.3610 4.3642 101.9407 0.0000 -1 6 0 13.9397 0.8325 -13.8563 0.0000 0 6 0 10.4613 0.7312 -9.6769 0.0000 1 6 0 20.0048 1.0763 19.2459 0.0000 2 6 0 23.0493 0.8616 -23.6699 0.0000 3 6 0 7.2954 0.7091 6.4414 0.0000 -6 7 0 10.0059 1.8217 -9.6344 0.0000 -2 7 0 40.9305 1.2011 40.3576 0.0000 -1 7 0 21.1831 1.3193 -20.1954 0.0000 0 7 0 40.1054 0.9577 -38.8089 0.0000 1 7 0 34.6964 0.5052 -33.9426 0.0000 2 7 0 58.3680 0.5147 59.6616 0.0000 3 7 0 17.8425 0.7145 16.9755 0.0000 -3 8 0 6.5014 2.6270 2.2236 0.0000 -2 8 0 3.9767 3.0897 0.6601 0.0000 -1 8 0 18.0198 0.7287 17.4435 0.0000 0 8 0 37.9041 1.3891 -37.4759 0.0000 1 8 0 8.9366 1.5843 9.5598 0.0000 2 8 0 71.0205 0.6891 -73.6879 0.0000 3 8 0 35.2056 0.9330 -35.0005 0.0000 -4 9 0 32.2507 1.3129 -31.4905 0.0000 -3 9 0 10.4629 1.4742 -12.1590 0.0000 -2 9 0 12.4799 0.6894 12.4601 0.0000 -1 9 0 7.6340 1.2203 -8.5396 0.0000 3 9 0 24.2562 1.1307 25.0626 0.0000 -2 10 0 34.3089 1.1815 -36.1711 0.0000 -1 10 0 10.6640 1.1410 11.3887 0.0000 1 10 0 12.3664 1.0828 -12.2375 0.0000 3 10 0 12.1331 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22.2138 0.9927 19.8733 0.0000 6 -6 1 2.7447 2.7656 1.0814 0.0000 -3 -5 1 28.6460 0.7013 29.9931 0.0000 -2 -5 1 122.7681 0.6601 126.1151 0.0000 -1 -5 1 35.4612 0.5476 -35.0495 0.0000 0 -5 1 35.4347 0.6478 -35.0007 0.0000 1 -5 1 2.8328 1.1817 1.2436 0.0000 2 -5 1 13.2993 0.7012 -12.4955 0.0000 6 -5 1 19.7711 1.0960 -17.0143 0.0000 7 -5 1 32.9074 1.0410 32.6953 0.0000 -3 -4 1 17.9643 0.6104 -18.1870 0.0000 -2 -4 1 50.0518 1.0590 -50.6776 0.0000 -1 -4 1 24.6549 0.8152 24.9904 0.0000 0 -4 1 17.5969 0.9772 -17.9387 0.0000 1 -4 1 10.1651 0.6772 9.9831 0.0000 2 -4 1 9.2174 0.5493 -7.8389 0.0000 6 -4 1 151.0894 0.7595 150.0205 0.0000 7 -4 1 34.0323 0.8541 33.9452 0.0000 -7 -3 1 15.1652 1.0742 16.4038 0.0000 -6 -3 1 8.0982 1.2357 -7.7244 0.0000 -4 -3 1 61.1058 0.4843 -54.3947 0.0000 -3 -3 1 20.8607 0.6455 -20.4047 0.0000 -2 -3 1 8.5568 2.1515 7.4199 0.0000 -1 -3 1 3.9000 0.8000 -0.7189 0.0000 0 -3 1 99.7529 1.1084 100.4742 0.0000 1 -3 1 5.0548 1.0257 -0.2084 0.0000 2 -3 1 52.9604 2.3744 -51.2123 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