#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/34/2223477.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_2223477_Fobs loop_ _publ_author_name 'Gotoh, Kazuma' 'Ishida, Hiroyuki' _publ_section_title ; Pyridine-3-carbonitrile--chloranilic acid--acetonitrile (2/1/2) ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2467 _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 105.302 _cell_angle_beta 90.006 _cell_angle_gamma 90.847 _cell_length_a 3.9127 _cell_length_b 10.8937 _cell_length_c 13.5966 _exptl_crystal_F_000 256.00 _reflns_d_resolution_high 0.7100 _[local]_cod_data_source_file lh2901Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 09030912' _shelx_refln_list_code 4 _shelx_f_calc_maximum 110.65 _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 30.15 29.10 1.25 o 2 0 0 2737.65 3022.33 38.57 o 3 0 0 13.83 11.96 0.59 o 4 0 0 54.13 52.65 2.50 o 5 0 0 1.74 -0.93 1.47 o -5 1 0 0.05 0.13 0.89 o -4 1 0 36.13 33.45 1.20 o -3 1 0 33.84 33.47 3.56 o -2 1 0 923.05 938.19 7.05 o -1 1 0 352.21 360.02 2.68 o 1 1 0 719.65 765.36 12.91 o 2 1 0 93.36 117.16 1.71 o 3 1 0 59.76 62.46 1.20 o 4 1 0 0.08 0.38 0.49 o 5 1 0 58.19 54.27 2.43 o -5 2 0 70.48 69.12 2.28 o -4 2 0 10.20 9.35 0.85 o -3 2 0 1126.67 1191.64 20.58 o -2 2 0 68.05 69.47 0.83 o -1 2 0 2507.74 2753.70 17.63 o 0 2 0 788.24 793.66 12.07 o 1 2 0 4575.04 5094.33 140.49 o 2 2 0 608.08 611.11 9.87 o 3 2 0 1307.61 1377.88 37.48 o 4 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