#------------------------------------------------------------------------------ #$Date: 2009-10-12 18:56:40 +0300 (Mon, 12 Oct 2009) $ #$Revision: 830 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2223140.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_2223140_Fobs loop_ _publ_author_name 'Choi, Hong Dae' 'Seo, Pil Ja' 'Son, Byeng Wha' 'Lee, Uk' _publ_section_title ; Methyl 2-(5-fluoro-3-methylsulfinyl-1-benzofuran-2-yl)acetate ; _journal_coeditor_code JJ2003 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2096 _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 73.834 _cell_angle_beta 80.178 _cell_angle_gamma 67.486 _cell_length_a 7.7799 _cell_length_b 8.5609 _cell_length_c 10.5592 _exptl_crystal_F_000 280.00 _reflns_d_resolution_high 0.7832 _[local]_cod_data_source_file jj2003Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 09Y IN P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 93.70 _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 80.86 84.25 0.80 o 2 0 0 288.70 313.51 3.71 o 3 0 0 140.85 136.10 1.42 o 4 0 0 1744.53 1778.15 13.90 o 5 0 0 408.93 403.98 3.77 o 6 0 0 4.64 3.87 0.39 o 7 0 0 63.06 64.11 2.30 o 8 0 0 134.10 142.82 3.89 o 9 0 0 54.93 67.39 2.74 o -8 1 0 17.37 17.16 1.41 o -7 1 0 265.15 281.75 5.84 o -6 1 0 115.93 107.24 1.60 o -5 1 0 330.78 344.96 3.92 o -4 1 0 0.20 0.33 0.28 o -3 1 0 203.97 208.75 2.06 o -2 1 0 1398.08 1488.70 13.34 o -1 1 0 1499.71 1488.82 12.20 o 0 1 0 3232.39 3039.91 29.45 o 1 1 0 82.62 82.42 1.00 o 2 1 0 2318.84 2227.93 17.48 o 3 1 0 1236.43 1191.23 9.37 o 4 1 0 43.25 31.86 0.63 o 5 1 0 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