#------------------------------------------------------------------------------ #$Date: 2009-09-11 11:49:26 +0300 (Fri, 11 Sep 2009) $ #$Revision: 819 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2017134.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_2017134_Fobs loop_ _publ_author_name 'Gotoh, Kazuma' 'Nagoshi, Hirokazu' 'Ishida, Hiroyuki' _publ_section_title ; Hydrogen-bonded structures of the isomeric 2-, 3- and 4-carbamoylpyridinium hydrogen chloranilates ; _journal_coeditor_code GD3286 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o273 _journal_page_last o277 _journal_volume 65 _journal_year 2009 _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 92.013 _cell_angle_gamma 90.000 _cell_length_a 12.9482 _cell_length_b 13.4993 _cell_length_c 7.0726 _exptl_crystal_F_000 672.00 _reflns_d_resolution_high 0.7110 _[local]_cod_data_source_file gd3286IIIsup4.hkl _[local]_cod_data_source_block III #BEGIN Tags that were not found in dictionaries: _shelx_title ' 06112713' _shelx_refln_list_code 4 _shelx_f_calc_maximum 235.76 _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+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_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status -3 1 -9 489.84 500.61 18.05 o -1 1 -9 23.50 10.02 9.65 o 1 1 -9 357.15 345.39 15.63 o 3 1 -9 368.87 387.82 21.01 o 5 1 -9 56.73 69.20 16.24 o 7 1 -9 56.86 51.20 13.02 o -2 2 -9 315.71 326.38 11.10 o 0 2 -9 76.57 88.03 9.23 o 2 2 -9 161.65 185.91 12.08 o 4 2 -9 253.98 236.61 19.73 o 6 2 -9 128.96 120.59 16.69 o 8 2 -9 40.92 26.89 15.49 o -3 3 -9 96.48 90.26 9.79 o -1 3 -9 83.25 89.82 28.19 o 1 3 -9 96.95 95.36 10.10 o 3 3 -9 13.43 -0.64 13.97 o 5 3 -9 28.62 32.70 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