#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:15:59 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180840 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/71/2017133.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_2017133_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 7 _symmetry_space_group_name_Hall 'P -2yc' _symmetry_space_group_name_H-M 'P 1 c 1' _cell_angle_alpha 90.000 _cell_angle_beta 114.858 _cell_angle_gamma 90.000 _cell_length_a 9.9861 _cell_length_b 6.1438 _cell_length_c 11.6026 _exptl_crystal_F_000 336.00 _reflns_d_resolution_high 0.7121 _cod_data_source_file gd3286IIsup3.hkl _cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' 06120420' _shelx_refln_list_code 4 _shelx_f_calc_maximum 131.13 _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' 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 4 0 -16 154.00 159.20 6.69 o 5 0 -16 29.99 31.39 4.30 o 6 0 -16 11.19 11.48 3.92 o 8 0 -16 52.67 52.40 5.31 o 4 1 -16 15.65 13.57 2.64 o 5 1 -16 21.45 13.19 5.95 o 6 1 -16 20.24 22.56 4.04 o 7 1 -16 0.52 0.37 2.63 o 1 1 -15 62.86 58.26 3.59 o 2 1 -15 57.26 61.03 3.01 o 3 1 -15 53.61 51.38 3.08 o 5 1 -15 430.61 456.14 9.00 o 6 1 -15 214.65 236.84 8.27 o 8 1 -15 76.64 83.46 4.85 o 9 1 -15 21.95 33.30 4.56 o 10 1 -15 75.33 85.90 4.20 o 2 2 -15 38.02 38.30 4.99 o 3 2 -15 41.81 45.91 2.84 o 4 2 -15 111.92 115.42 4.84 o 5 2 -15 10.56 9.81 2.37 o 6 2 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