#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/73/2017342.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_2017342_Fobs loop_ _publ_author_name 'Smith, Graham' 'Wermuth, Urs D.' 'Young, David J.' 'White, Jonathan M.' _publ_section_title ; Proton transfer versus nontransfer in compounds of the diazo-dye precursor 4-(phenyldiazenyl)aniline (aniline yellow) with strong organic acids: the 5-sulfosalicylate and the dichroic benzenesulfonate salts, and the 1:2 adduct with 3,5-dinitrobenzoic acid ; _journal_coeditor_code GD3306 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o543 _journal_page_last o548 _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 112.292 _cell_angle_beta 92.560 _cell_angle_gamma 114.072 _cell_length_a 8.2048 _cell_length_b 8.8859 _cell_length_c 11.5802 _exptl_crystal_F_000 320.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file gd3306IIIsup4.hkl _[local]_cod_data_source_block III #BEGIN Tags that were not found in dictionaries: _shelx_title ' (III) P -1 R = 0.03' _shelx_refln_list_code 4 _shelx_f_calc_maximum 75.80 _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 5745.01 5592.49 20.75 o 3 0 0 86.36 85.58 1.94 o 4 0 0 47.99 49.88 2.87 o 5 0 0 73.39 67.77 1.07 o 6 0 0 6.12 6.68 0.83 o 7 0 0 7.66 7.12 0.91 o 8 0 0 5.17 5.37 1.17 o -9 1 0 3.11 3.61 1.72 o -8 1 0 2.09 1.87 0.83 o -7 1 0 11.13 11.28 0.82 o -6 1 0 7.61 8.13 0.60 o -5 1 0 17.16 15.06 0.71 o -4 1 0 131.56 122.32 1.04 o -3 1 0 2911.20 2863.67 15.33 o -2 1 0 1354.73 1283.24 8.18 o -1 1 0 276.03 276.74 3.74 o 1 1 0 70.17 81.40 0.58 o 2 1 0 601.89 567.77 5.10 o 3 1 0 20.33 18.54 0.72 o 4 1 0 43.31 48.36 0.97 o 5 1 0 179.46 180.47 2.31 o 6 1 0 334.32 339.64 2.33 o 7 1 0 0.07 1.47 0.95 o 8 1 0 10.98 10.73 1.35 o -9 2 0 28.65 23.42 1.84 o -8 2 0 18.84 17.81 1.12 o -7 2 0 150.77 149.71 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