#------------------------------------------------------------------------------ #$Date: 2009-06-07 09:06:07 +0300 (Sun, 07 Jun 2009) $ #$Revision: 754 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2221674.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_2221674_Fobs loop_ _publ_author_name 'He, Xiao' 'Qu, Gui-Rong' 'Deng, Dongsheng' 'Ji, Baoming' _publ_section_title ; Dimethyl 6,6'-dicyano-2,2'-bipyridine-3,3'-dicarboxylate ; _journal_coeditor_code GK2200 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o985 _journal_volume 65 _journal_year 2009 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 109.148 _cell_angle_beta 106.091 _cell_angle_gamma 100.404 _cell_length_a 8.2008 _cell_length_b 10.3015 _cell_length_c 10.7680 _exptl_crystal_F_000 332.00 _reflns_d_resolution_high 0.8255 _[local]_cod_data_source_file gk2200Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' A in P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 92.27 _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 0 232.52 221.82 2.29 o 2 0 0 5518.11 5476.18 54.00 o 3 0 0 143.62 126.83 1.62 o 4 0 0 714.44 727.13 5.92 o 5 0 0 0.91 0.34 0.16 o 6 0 0 645.95 637.71 7.21 o 7 0 0 8.16 6.60 0.65 o 8 0 0 0.00 0.26 0.35 o 9 0 0 1.01 1.82 0.75 o -9 1 0 5.21 5.59 0.72 o -8 1 0 13.67 13.91 0.89 o -7 1 0 64.82 56.34 2.36 o -6 1 0 21.05 20.95 0.88 o -5 1 0 145.10 142.17 1.88 o -4 1 0 12.83 12.39 0.42 o -3 1 0 1011.88 1001.06 8.15 o -2 1 0 609.97 549.11 4.39 o -1 1 0 2160.17 2144.52 19.54 o 1 1 0 2193.54 2154.76 27.39 o 2 1 0 627.23 585.72 6.95 o 3 1 0 391.23 419.82 4.56 o 4 1 0 307.57 277.40 5.43 o 5 1 0 31.88 26.60 0.97 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