#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2220036.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_2220036_Fobs loop_ _publ_author_name 'Choi, Hong Dae' 'Seo, Pil Ja' 'Son, Byeng Wha' 'Lee, Uk' _publ_section_title ; Methyl 2-(5-chloro-3-methylsulfinyl-1-benzofuran-2-yl)acetate ; _journal_coeditor_code ZL2153 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2139 _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 73.774 _cell_angle_beta 78.743 _cell_angle_gamma 68.559 _cell_length_a 7.8910 _cell_length_b 8.9416 _cell_length_c 10.4048 _exptl_crystal_F_000 296.00 _reflns_d_resolution_high 0.8107 _[local]_cod_data_source_file zl2153Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 08ZA-S IN P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 102.35 _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 84.98 88.16 1.00 o 2 0 0 1002.18 1029.52 8.37 o 3 0 0 87.32 90.19 2.08 o 4 0 0 2498.82 2545.50 20.38 o 5 0 0 338.89 339.41 3.15 o 6 0 0 22.22 21.24 0.62 o 7 0 0 77.44 84.57 2.32 o 8 0 0 93.46 110.35 2.92 o 9 0 0 27.86 36.66 1.83 o -8 1 0 0.62 0.10 0.77 o -7 1 0 141.41 150.46 3.45 o -6 1 0 146.96 138.12 3.06 o -5 1 0 442.28 456.90 5.09 o -4 1 0 8.66 10.18 0.38 o -3 1 0 386.83 365.73 3.18 o -2 1 0 1501.79 1588.29 12.78 o -1 1 0 3610.06 3500.12 104.46 o 0 1 0 3074.22 2403.40 141.73 o 1 1 0 554.17 581.44 12.39 o 2 1 0 1560.93 1577.91 12.68 o 3 1 0 2095.28 2042.37 20.09 o 4 1 0 26.05 18.48 0.45 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8.37 8.05 1.20 o 0 5 12 1.78 0.90 0.88 o 1 5 12 1.62 2.65 0.80 o 2 5 12 20.04 18.33 1.32 o 3 5 12 0.03 0.18 0.65 o 5 5 12 4.52 6.82 1.21 o 1 6 12 1.61 0.67 0.88 o 2 6 12 9.43 11.27 1.25 o 3 6 12 1.86 1.99 0.96 o 4 6 12 3.17 2.98 0.89 o