#------------------------------------------------------------------------------ #$Date: 2013-02-22 12:27:16 +0200 (Fri, 22 Feb 2013) $ #$Revision: 74188 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/64/2236426.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_2236426_Fobs loop_ _publ_author_name 'Choi, Hong Dae' 'Seo, Pil Ja' 'Lee, Uk' _publ_section_title ; 2-(4-Fluorophenyl)-5-iodo-3-isopropylsulfonyl-1-benzofuran ; _journal_coeditor_code LD2079 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3192 _journal_volume 68 _journal_year 2012 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 66.576 _cell_angle_beta 82.703 _cell_angle_gamma 67.769 _cell_length_a 11.7419 _cell_length_b 12.8226 _cell_length_c 12.8474 _exptl_crystal_F_000 872.00 _reflns_d_resolution_high 0.7495 _[local]_cod_data_source_file ld2079Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1211 IN P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 217.94 _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 1189.82 1210.41 19.71 o 3 0 0 8282.34 8601.99 118.60 o 4 0 0 1096.70 1060.81 19.27 o 5 0 0 6522.89 6314.33 97.88 o 6 0 0 52.90 80.90 12.06 o 7 0 0 948.56 996.20 21.04 o 8 0 0 120.33 129.27 7.36 o 9 0 0 2588.39 2435.58 44.68 o 10 0 0 3139.39 2991.32 63.69 o 11 0 0 23.04 31.57 7.82 o 12 0 0 111.82 125.62 15.47 o 13 0 0 542.03 481.57 31.59 o 14 0 0 471.64 531.34 59.59 o -14 1 0 599.26 632.88 38.54 o -13 1 0 0.41 3.43 10.99 o -12 1 0 654.57 697.20 30.66 o -11 1 0 469.49 499.85 20.21 o -10 1 0 28.08 15.39 6.47 o -9 1 0 266.49 270.97 24.82 o -8 1 0 1231.08 1194.05 25.19 o -7 1 0 5230.44 5225.12 84.18 o -6 1 0 2164.87 2213.28 34.10 o -5 1 0 2145.25 2195.10 29.43 o -4 1 0 10304.12 10716.14 123.74 o -3 1 0 944.35 1025.48 13.79 o -1 1 0 152.15 194.62 6.49 o 0 1 0 6026.07 6018.63 186.40 o 1 1 0 366.00 379.59 11.92 o 3 1 0 11151.01 11459.77 188.04 o 4 1 0 685.02 701.28 9.52 o 5 1 0 586.32 573.39 11.28 o 6 1 0 112.86 105.01 5.50 o 7 1 0 8.50 10.55 3.39 o 8 1 0 571.67 580.51 15.31 o 9 1 0 422.36 415.83 15.44 o 10 1 0 217.79 224.47 10.19 o 11 1 0 2276.01 2265.97 52.05 o 12 1 0 1748.27 1704.94 92.39 o 13 1 0 2460.40 2357.69 82.02 o 14 1 0 12.69 31.41 13.62 o -13 2 0 279.33 315.07 32.68 o -12 2 0 34.14 43.98 10.65 o -11 2 0 100.27 90.13 12.30 o -10 2 0 36.36 23.97 7.28 o -9 2 0 1242.04 1142.91 30.70 o -8 2 0 2656.00 2609.00 46.72 o -7 2 0 1041.24 1021.03 18.12 o -6 2 0 281.26 270.69 7.25 o -5 2 0 649.37 718.32 13.70 o -4 2 0 7053.15 6931.28 81.18 o -3 2 0 25717.29 24544.65 332.50 o -2 2 0 11636.19 11652.42 167.24 o -1 2 0 10881.90 10450.59 174.90 o 0 2 0 6449.23 6440.63 133.74 o 1 2 0 7482.88 7425.76 176.88 o 2 2 0 2253.36 2196.86 43.65 o 3 2 0 8577.76 8765.49 118.94 o 4 2 0 1599.70 1641.70 25.77 o 5 2 0 404.12 474.02 11.02 o 6 2 0 7.30 28.78 2.30 o 7 2 0 100.68 98.20 4.72 o 8 2 0 1824.00 1952.87 36.00 o 9 2 0 909.31 907.40 20.89 o 10 2 0 974.27 1001.19 31.77 o 11 2 0 7635.81 7354.68 139.63 o 12 2 0 8.73 13.38 6.55 o 13 2 0 1349.09 1369.23 42.78 o 14 2 0 761.85 627.89 37.21 o 15 2 0 112.43 133.52 21.01 o -13 3 0 153.18 158.09 20.96 o -12 3 0 123.33 99.36 14.22 o -11 3 0 1.01 5.61 9.70 o -10 3 0 1243.61 1144.55 39.67 o -9 3 0 225.52 233.32 13.04 o -8 3 0 284.84 290.60 13.61 o -7 3 0 42.05 44.24 6.26 o -6 3 0 3854.54 3887.39 55.95 o -5 3 0 21269.42 21958.09 268.80 o -4 3 0 378.07 366.10 7.44 o -3 3 0 15104.05 15278.79 206.14 o -2 3 0 2.37 16.43 7.46 o -1 3 0 22684.32 22559.26 386.48 o 0 3 0 5336.46 5054.52 86.32 o 1 3 0 8019.85 7677.75 120.20 o 2 3 0 16821.67 16141.09 407.04 o 3 3 0 3.45 -4.15 4.44 o 4 3 0 19.68 13.98 2.73 o 5 3 0 1504.19 1552.18 24.06 o 6 3 0 122.56 121.24 4.77 o 7 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498.93 15.74 o 3 7 0 3.31 24.84 8.60 o 4 7 0 13366.60 13955.97 259.48 o 5 7 0 5846.40 6052.26 117.88 o 6 7 0 2095.56 1900.10 35.10 o 7 7 0 1999.78 1957.34 34.41 o 8 7 0 177.44 175.88 7.63 o 9 7 0 8264.97 8342.96 161.44 o 10 7 0 1264.24 1279.92 38.44 o 11 7 0 2793.40 2623.20 131.67 o 12 7 0 477.03 463.30 37.48 o 13 7 0 314.16 273.61 49.98 o 14 7 0 56.63 48.17 13.14 o 15 7 0 44.84 54.00 15.38 o -9 8 0 16.08 26.43 30.27 o -8 8 0 484.14 478.71 32.95 o -7 8 0 705.19 738.79 34.14 o -6 8 0 2.32 16.49 10.61 o -5 8 0 1068.54 1042.65 25.76 o -4 8 0 230.67 248.44 13.34 o -3 8 0 153.53 224.25 10.21 o -2 8 0 28.46 23.22 5.62 o -1 8 0 0.42 3.28 3.42 o 0 8 0 751.67 731.75 19.18 o 1 8 0 132.26 132.56 7.51 o 2 8 0 2026.54 1960.96 33.92 o 3 8 0 5236.08 5112.73 101.26 o 4 8 0 3439.35 3627.25 74.67 o 5 8 0 7023.13 7133.67 138.50 o 6 8 0 417.18 445.87 20.34 o 7 8 0 12124.09 12126.77 227.71 o 8 8 0 3430.17 3514.12 64.49 o 9 8 0 501.41 523.84 16.19 o 10 8 0 1886.78 1903.58 43.07 o 11 8 0 716.85 681.74 32.97 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