#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:20:45 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180852 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/83/2018315.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_2018315_Fobs loop_ _publ_author_name 'Gotoh, Kazuma' 'Ishida, Hiroyuki' _publ_section_title ; Hydrogen-bonded structures of the 1:1 and 1:2 compounds of chloranilic acid with pyrrolidin-2-one and piperidin-2-one ; _journal_coeditor_code FG3233 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o500 _journal_page_last o504 _journal_volume 67 _journal_year 2011 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 106.790 _cell_angle_beta 90.299 _cell_angle_gamma 108.734 _cell_length_a 4.9665 _cell_length_b 7.4767 _cell_length_c 11.8445 _exptl_crystal_F_000 196.00 _reflns_d_resolution_high 0.7115 _cod_data_source_file fg3233IIsup3.hkl _cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' 09041612' _shelx_refln_list_code 4 _shelx_f_calc_maximum 129.63 _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' 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 1 0 0 238.64 234.28 1.68 o 2 0 0 533.58 606.41 5.69 o 3 0 0 169.36 190.45 1.49 o 4 0 0 57.40 59.15 0.57 o 5 0 0 130.80 131.46 1.27 o 6 0 0 78.30 81.63 0.81 o -6 1 0 3.08 2.95 0.14 o -5 1 0 9.55 9.90 0.20 o -4 1 0 130.69 121.69 0.98 o -3 1 0 571.95 577.98 7.17 o -2 1 0 150.48 148.71 1.14 o -1 1 0 499.64 552.46 5.39 o 0 1 0 60.76 59.10 0.36 o 1 1 0 3.34 2.93 0.05 o 2 1 0 321.62 352.58 2.95 o 3 1 0 70.60 77.98 0.69 o 4 1 0 239.67 218.31 1.86 o 5 1 0 0.64 0.48 0.10 o 6 1 0 2.53 2.08 0.46 o -6 2 0 0.11 0.38 0.10 o -5 2 0 138.23 137.23 1.21 o -4 2 0 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