#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/85/2218588.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_2218588_Fobs loop_ _publ_author_name 'Choi, Hong Dae' 'Seo, Pil Ja' 'Son, Byeng Wha' 'Lee, Uk' _publ_section_title ; 2-(4-Iodophenyl)-5,7-dimethyl-3-methylsulfinyl-1-benzofuran ; _journal_coeditor_code ZL2115 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1088 _journal_volume 64 _journal_year 2008 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 94.580 _cell_angle_beta 100.949 _cell_angle_gamma 113.725 _cell_length_a 8.6320 _cell_length_b 8.9170 _cell_length_c 11.6380 _exptl_crystal_F_000 404.00 _reflns_d_resolution_high 0.7828 _[local]_cod_data_source_file zl2115Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' UNKNOWN' _shelx_refln_list_code 4 _shelx_F_calc_maximum 181.96 _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 24445.62 23706.66 1080.82 o 3 0 0 3.39 11.54 0.92 o 4 0 0 1836.83 1816.47 41.24 o 5 0 0 928.27 912.43 27.52 o 6 0 0 1916.11 1733.13 50.58 o 7 0 0 109.46 123.35 8.75 o 8 0 0 691.35 671.07 37.82 o 9 0 0 25.04 28.62 5.82 o -10 1 0 147.59 151.05 11.97 o -9 1 0 359.34 351.49 17.23 o -8 1 0 261.72 251.74 14.71 o -7 1 0 1632.27 1497.06 44.42 o -6 1 0 937.15 964.07 29.24 o -5 1 0 1157.09 1132.43 26.24 o -4 1 0 41.64 31.13 1.67 o -3 1 0 2326.51 2404.95 53.82 o -2 1 0 8489.35 8281.62 216.89 o -1 1 0 8603.72 8233.33 248.55 o 0 1 0 1298.76 1005.48 44.28 o 1 1 0 6886.79 6885.97 209.63 o 2 1 0 1.10 0.03 0.67 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