#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/14/2221477.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_2221477_Fobs loop_ _publ_author_name 'Choi, Hong Dae' 'Seo, Pil Ja' 'Son, Byeng Wha' 'Lee, Uk' _publ_section_title ; Ethyl 2-(5-bromo-3-ethylsulfinyl-1-benzofuran-2-yl)acetate ; _journal_coeditor_code RK2134 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o838 _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 69.552 _cell_angle_beta 77.671 _cell_angle_gamma 66.259 _cell_length_a 8.3110 _cell_length_b 9.8000 _cell_length_c 10.6210 _exptl_crystal_F_000 364.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file rk2134Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 08ZV-S IN P1 NEW: P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 145.57 _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 0 372.32 393.92 6.91 o 2 0 0 2574.65 2467.42 44.22 o 3 0 0 1940.50 1858.26 34.10 o 4 0 0 1215.72 1191.18 30.24 o 5 0 0 665.82 820.18 31.88 o 6 0 0 94.68 107.98 27.62 o 7 0 0 122.57 137.56 21.93 o 8 0 0 2.20 2.36 18.19 o 9 0 0 47.65 72.35 31.48 o -8 1 0 25.05 11.05 20.24 o -7 1 0 28.68 25.86 23.85 o -6 1 0 27.37 22.79 16.18 o -5 1 0 2.46 41.36 18.32 o -4 1 0 398.35 355.81 13.15 o -3 1 0 20.77 20.29 3.34 o -2 1 0 1183.51 1262.95 23.66 o -1 1 0 6584.28 6095.32 254.44 o 0 1 0 1962.12 2237.57 46.14 o 1 1 0 2657.01 2503.84 51.02 o 3 1 0 3834.86 3650.65 82.93 o 4 1 0 2272.79 2252.29 42.03 o 5 1 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220.07 36.47 o -5 6 0 40.56 49.15 24.76 o -4 6 0 52.41 26.31 20.76 o -3 6 0 41.70 62.41 20.77 o -2 6 0 97.42 147.95 57.60 o -1 6 0 1053.68 990.61 27.37 o 0 6 0 142.63 185.84 14.49 o 1 6 0 558.62 566.87 19.29 o 2 6 0 551.58 560.17 29.90 o 3 6 0 302.64 301.21 19.95 o 4 6 0 1178.49 1123.08 38.74 o 5 6 0 329.89 324.73 21.62 o 6 6 0 171.77 193.91 19.29 o 7 6 0 234.48 215.71 22.36 o 8 6 0 16.34 14.85 14.83 o 9 6 0 129.75 113.37 22.62 o -4 7 0 2.80 2.40 23.19 o -3 7 0 2.32 8.69 20.02 o -2 7 0 9.49 17.28 18.02 o -1 7 0 3.95 15.26 15.35 o 0 7 0 357.47 418.63 19.46 o 1 7 0 134.12 149.61 19.27 o 2 7 0 685.10 653.85 30.05 o 3 7 0 945.58 894.99 34.77 o 4 7 0 8.42 5.63 12.80 o 5 7 0 466.16 527.87 43.31 o 6 7 0 79.11 107.27 18.02 o 7 7 0 237.06 246.29 23.45 o 8 7 0 221.63 213.96 25.57 o 9 7 0 1.18 -11.73 16.88 o -3 8 0 0.07 4.51 21.94 o -2 8 0 75.14 89.18 31.30 o -1 8 0 97.12 102.76 21.02 o 0 8 0 9.85 -2.28 21.04 o 1 8 0 335.51 295.27 23.46 o 2 8 0 85.48 82.95 18.02 o 3 8 0 125.76 146.19 20.24 o 4 8 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549.06 20.62 o 1 -6 1 351.74 301.91 23.51 o 2 -6 1 7.19 28.27 33.49 o 3 -6 1 141.63 175.13 26.23 o 4 -6 1 9.82 28.43 21.81 o 5 -6 1 2.44 -5.74 20.63 o -9 -5 1 41.00 35.45 18.18 o -8 -5 1 205.66 218.68 22.66 o -7 -5 1 18.59 10.75 13.23 o -6 -5 1 149.51 148.57 17.25 o -5 -5 1 289.12 279.91 19.47 o -4 -5 1 1083.10 1072.61 35.94 o -3 -5 1 1516.47 1508.66 42.99 o -2 -5 1 19.67 2.98 11.92 o -1 -5 1 1564.97 1529.35 36.72 o 0 -5 1 90.91 145.82 16.35 o 1 -5 1 57.00 41.13 10.25 o 2 -5 1 695.94 689.62 34.63 o 3 -5 1 86.55 246.23 26.77 o 4 -5 1 51.42 54.51 21.19 o 5 -5 1 119.97 114.99 27.01 o 6 -5 1 3.32 -20.27 22.28 o -9 -4 1 0.10 -11.92 20.87 o -8 -4 1 243.70 288.53 27.97 o -7 -4 1 40.27 56.19 14.19 o -6 -4 1 387.18 348.66 20.78 o -5 -4 1 1876.84 1720.60 48.11 o -4 -4 1 935.25 883.93 29.83 o -3 -4 1 1075.97 1298.42 36.88 o -2 -4 1 1817.60 1878.13 47.13 o -1 -4 1 1158.45 1146.42 31.98 o 0 -4 1 1435.72 1351.98 29.18 o 1 -4 1 195.14 209.85 13.30 o 2 -4 1 826.55 860.36 22.60 o 3 -4 1 166.71 250.47 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