#------------------------------------------------------------------------------ #$Date: 2009-06-07 09:06:07 +0300 (Sun, 07 Jun 2009) $ #$Revision: 754 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2221654.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_2221654_Fobs loop_ _publ_author_name 'Hu, Tuoping' _publ_section_title ; 1,1'-Dimethyl-4,4'-bipyridinium bis(triiodide) ; _journal_coeditor_code EZ2167 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1162 _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 90.306 _cell_angle_beta 94.192 _cell_angle_gamma 102.332 _cell_length_a 7.5457 _cell_length_b 7.9541 _cell_length_c 9.3029 _exptl_crystal_F_000 418.00 _reflns_d_resolution_high 0.7497 _[local]_cod_data_source_file ez2167Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' sad in P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 302.06 _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 2 0 0 18519.07 19045.78 373.20 o 3 0 0 7684.66 8074.32 124.97 o 4 0 0 15.46 2.97 10.11 o 5 0 0 5.42 2.13 8.20 o 6 0 0 131.99 151.12 11.20 o 7 0 0 22.41 40.33 18.21 o 8 0 0 0.03 -19.78 40.71 o 9 0 0 8.61 72.39 39.47 o -9 1 0 16.40 -11.27 33.61 o -8 1 0 24.61 78.33 45.72 o -7 1 0 91.57 69.69 13.88 o -6 1 0 182.20 171.14 10.70 o -5 1 0 2348.02 2353.97 39.12 o -4 1 0 16553.87 16734.89 214.87 o -3 1 0 11.32 -3.99 3.99 o -2 1 0 69855.36 65347.32 1393.14 o 2 1 0 220.48 239.67 6.95 o 3 1 0 204.14 194.07 7.37 o 4 1 0 379.74 365.52 10.76 o 5 1 0 218.14 243.24 21.27 o 6 1 0 0.09 1.61 9.71 o 7 1 0 3.11 -8.11 26.82 o 8 1 0 76.74 26.15 54.15 o 9 1 0 129.43 162.92 35.06 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