#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/77/2207725.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_2207725_Fobs loop_ _publ_author_name 'Shi, Xue-Fang' 'Wu, Li' 'Xing, Zhi-Yong' _publ_section_title ; A monoclinic polymorph of pyrazinic acid ; _journal_coeditor_code BH6050 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o15 _journal_page_last o17 _journal_volume 62 _journal_year 2006 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.000 _cell_angle_beta 91.936 _cell_angle_gamma 90.000 _cell_length_a 3.7249 _cell_length_b 11.2809 _cell_length_c 6.2977 _exptl_crystal_F_000 128.00 _reflns_d_resolution_high 0.7965 _[local]_cod_data_source_file bh6050Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 51016E in P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 78.85 _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+1/2, -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 89.60 89.55 1.70 o 2 0 0 56.04 58.18 1.21 o 3 0 0 11.32 11.39 1.60 o 4 0 0 4.19 3.24 1.57 o 1 1 0 1195.20 1185.29 11.85 o 2 1 0 18.46 18.02 0.45 o 3 1 0 5.43 4.63 0.76 o 4 1 0 9.96 10.61 1.39 o 0 2 0 30.50 25.85 0.85 o 1 2 0 357.10 340.95 4.06 o 2 2 0 64.41 63.57 0.91 o 3 2 0 4.81 4.79 0.57 o 4 2 0 0.54 0.15 1.06 o 1 3 0 81.06 78.87 1.17 o 2 3 0 55.81 52.55 0.97 o 3 3 0 4.59 4.92 0.76 o 4 3 0 0.47 0.30 1.11 o 0 4 0 107.76 114.70 2.30 o 1 4 0 205.24 213.80 3.18 o 2 4 0 120.52 116.03 2.54 o 3 4 0 21.51 20.54 0.96 o 4 4 0 5.37 3.38 2.45 o 1 5 0 335.85 342.67 4.94 o 2 5 0 17.66 17.13 0.96 o 3 5 0 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