#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/76/2017683.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_2017683_Fobs loop_ _publ_author_name 'Franz, Daniel' 'Wagner, Matthias' 'Lerner, Hans-Wolfram' 'Bolte, Michael' _publ_section_title ; The twinned crystal structure of tripotassium benzene-1,3,5-tris(trifluoroborate) ; _journal_coeditor_code LN3143 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m152 _journal_page_last m156 _journal_volume 66 _journal_year 2010 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 68.659 _cell_angle_beta 74.277 _cell_angle_gamma 71.144 _cell_length_a 7.4025 _cell_length_b 8.9349 _cell_length_c 11.1603 _exptl_crystal_F_000 384.00 _reflns_d_resolution_high 0.8160 _[local]_cod_data_source_file ln3143Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' wa808 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 106.17 _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 3 0 0 2301.79 2404.21 48.46 o 4 0 0 641.89 646.11 12.49 o 5 0 0 467.61 371.74 7.31 o 6 0 0 45.31 49.95 3.66 o 7 0 0 187.25 131.93 67.74 o 8 0 0 57.25 55.50 2.21 o -8 1 0 0.70 0.63 1.61 o -7 1 0 79.48 89.07 3.83 o -6 1 0 0.12 2.91 2.50 o -5 1 0 268.57 223.37 5.24 o -4 1 0 90.49 100.88 3.36 o -3 1 0 441.17 455.34 9.76 o -2 1 0 1198.66 1172.24 52.11 o -1 1 0 438.07 401.27 8.23 o 2 1 0 3623.67 4236.32 46.01 o 3 1 0 2089.60 2405.57 67.91 o 4 1 0 1230.31 1430.01 26.33 o 5 1 0 641.51 676.00 9.64 o 6 1 0 1705.78 1839.58 15.69 o 7 1 0 167.47 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