#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/67/2226703.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_2226703_Fobs loop_ _publ_author_name 'Choi, Hong Dae' 'Seo, Pil Ja' 'Son, Byeng Wha' 'Lee, Uk' _publ_section_title ; 2-(4-Fluorophenyl)-5-iodo-7-methyl-3-methylsulfinyl-1-benzofuran ; _journal_coeditor_code VM2030 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1680 _journal_volume 66 _journal_year 2010 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 74.979 _cell_angle_beta 83.511 _cell_angle_gamma 70.011 _cell_length_a 7.3828 _cell_length_b 9.8680 _cell_length_c 11.0670 _exptl_crystal_F_000 404.00 _reflns_d_resolution_high 0.7695 _[local]_cod_data_source_file vm2030Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1019 IN P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 173.95 _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 4069.92 3768.44 52.81 o 2 0 0 9574.34 8716.15 125.37 o 3 0 0 5159.13 4769.23 65.52 o 4 0 0 2962.93 3046.25 60.87 o 5 0 0 2575.04 2660.13 40.89 o 6 0 0 1882.08 1950.22 31.08 o 7 0 0 273.56 279.35 8.51 o 8 0 0 144.11 156.13 12.01 o 9 0 0 48.61 61.65 8.27 o -8 1 0 152.40 160.41 12.81 o -7 1 0 147.75 158.12 8.02 o -6 1 0 482.44 497.30 12.62 o -5 1 0 9.65 16.74 3.20 o -4 1 0 1661.42 1799.66 31.11 o -3 1 0 47.51 41.50 1.81 o -2 1 0 983.51 1033.51 14.65 o -1 1 0 445.44 488.11 8.58 o 0 1 0 1024.51 1048.27 27.41 o 1 1 0 2252.60 2190.07 25.45 o 2 1 0 7982.35 7798.67 117.36 o 3 1 0 53.71 78.32 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13.86 19.84 4.34 o 2 11 0 226.39 250.69 7.95 o 3 11 0 213.32 213.43 7.13 o 4 11 0 112.17 107.07 4.87 o 5 11 0 556.92 548.25 14.16 o 6 11 0 313.22 307.65 9.64 o 1 12 0 399.95 419.14 12.29 o 2 12 0 632.11 629.61 19.53 o 3 12 0 228.88 234.42 7.95 o 4 12 0 628.62 644.43 16.21 o 5 12 0 365.32 365.41 10.92 o -4 -12 1 198.04 200.53 7.54 o -3 -12 1 391.45 388.03 11.38 o -2 -12 1 363.98 334.09 12.63 o -6 -11 1 83.61 86.57 4.85 o -5 -11 1 0.10 2.45 1.24 o -4 -11 1 5.72 6.64 1.72 o -3 -11 1 18.62 18.20 2.21 o -2 -11 1 122.02 130.07 4.63 o -1 -11 1 32.17 39.14 3.76 o 0 -11 1 18.32 29.63 3.59 o 1 -11 1 326.48 333.89 18.15 o -7 -10 1 166.34 166.79 7.43 o -6 -10 1 194.00 201.33 7.35 o -5 -10 1 791.94 765.68 18.07 o -4 -10 1 432.53 432.05 11.50 o -3 -10 1 1021.15 1006.36 22.13 o -2 -10 1 1507.84 1488.82 33.14 o -1 -10 1 240.92 240.89 9.34 o 0 -10 1 1409.29 1408.12 26.62 o 1 -10 1 719.88 736.45 15.73 o 2 -10 1 201.35 216.20 7.43 o -8 -9 1 91.32 91.63 4.90 o -7 -9 1 46.20 50.11 3.54 o -6 -9 1 63.46 70.05 3.43 o -5 -9 1 161.59 147.32 5.57 o -4 -9 1 34.06 39.95 4.51 o -3 -9 1 5.12 5.52 1.33 o -2 -9 1 252.84 257.12 12.17 o -1 -9 1 154.26 165.30 4.79 o 0 -9 1 29.40 31.07 4.30 o 1 -9 1 805.23 797.63 16.33 o 2 -9 1 159.04 175.61 5.79 o 3 -9 1 122.89 119.34 4.85 o -8 -8 1 520.09 518.38 13.68 o -7 -8 1 477.19 459.68 12.29 o -6 -8 1 204.15 203.22 5.93 o -5 -8 1 2227.33 2112.88 42.11 o -4 -8 1 1441.83 1396.37 28.70 o -3 -8 1 1411.74 1385.44 24.65 o -2 -8 1 2159.44 2199.24 35.87 o -1 -8 1 1062.62 1110.90 18.35 o 0 -8 1 2263.12 2249.01 34.97 o 1 -8 1 1595.84 1640.48 29.87 o 2 -8 1 492.12 508.25 17.36 o 3 -8 1 609.36 587.37 13.04 o 4 -8 1 441.37 428.14 10.68 o -9 -7 1 217.01 206.57 7.75 o -8 -7 1 106.63 114.54 5.43 o -7 -7 1 9.62 15.13 1.73 o -6 -7 1 108.97 109.08 3.92 o -5 -7 1 366.42 352.86 9.23 o -4 -7 1 438.26 487.25 13.76 o -3 -7 1 474.16 466.78 9.47 o -2 -7 1 25.37 28.24 1.63 o -1 -7 1 525.40 556.17 9.88 o 0 -7 1 4.97 10.53 0.99 o 1 -7 1 655.78 664.24 12.05 o 2 -7 1 179.18 197.63 5.04 o 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34.64 o 6 3 1 1912.54 1921.38 29.83 o 7 3 1 424.58 427.26 7.59 o 8 3 1 616.46 642.94 11.96 o 9 3 1 454.53 474.28 23.75 o -7 4 1 253.40 228.36 12.35 o -6 4 1 905.01 873.84 21.02 o -5 4 1 568.37 574.87 12.25 o -4 4 1 2157.81 2189.59 38.31 o -3 4 1 3957.41 4008.55 55.87 o -2 4 1 538.07 503.75 7.94 o -1 4 1 9164.11 8066.80 104.23 o 0 4 1 5948.58 5707.86 137.44 o 1 4 1 2806.89 2785.45 38.03 o 2 4 1 4017.18 4019.07 50.12 o 3 4 1 2119.03 2330.73 42.56 o 4 4 1 813.46 862.84 12.67 o 5 4 1 2139.00 2236.48 28.90 o 6 4 1 175.12 185.44 3.99 o 7 4 1 84.66 84.71 2.44 o 8 4 1 99.73 92.12 2.95 o 9 4 1 0.31 2.67 2.67 o -7 5 1 51.55 53.28 8.67 o -6 5 1 171.58 161.05 6.67 o -5 5 1 0.42 2.66 1.37 o -4 5 1 90.30 85.03 3.33 o -3 5 1 132.70 141.79 5.14 o -2 5 1 72.39 65.61 1.81 o -1 5 1 39.86 49.68 1.59 o 0 5 1 2960.25 3102.07 42.64 o 1 5 1 1167.80 1157.30 16.60 o 2 5 1 563.75 577.60 8.81 o 3 5 1 2398.59 2402.89 30.58 o 4 5 1 1083.84 1083.91 13.54 o 5 5 1 1660.43 1661.53 23.49 o 6 5 1 2041.72 2003.71 28.40 o 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9.83 13.17 4.00 o 1 6 13 492.63 532.47 37.77 o 2 6 13 7.64 14.17 3.20 o 3 6 13 412.78 418.97 15.09 o 4 6 13 270.91 274.67 9.32 o 0 7 13 864.90 881.66 28.42 o 1 7 13 691.46 680.72 21.50 o 2 7 13 364.89 358.91 13.58 o 3 7 13 837.06 872.52 26.40 o 4 7 13 104.80 89.30 4.19 o 1 8 13 169.95 178.29 12.81 o 2 8 13 45.62 46.20 4.53 o 3 8 13 212.58 237.28 16.55 o 0 1 14 135.38 143.59 11.48 o 1 1 14 639.40 723.02 32.29 o -1 2 14 241.47 253.02 15.75 o 0 2 14 203.51 204.71 13.88 o 1 2 14 102.79 113.16 9.88 o 2 2 14 1047.31 1120.97 45.11 o 0 3 14 55.57 48.04 6.41 o 1 3 14 253.51 248.75 15.21 o 2 3 14 308.44 298.12 17.08 o 3 3 14 116.44 133.72 10.68 o 0 4 14 241.98 250.88 15.48 o 1 4 14 93.50 114.50 9.88 o 2 4 14 790.93 816.97 34.96 o 3 4 14 622.25 658.44 29.63 o 0 5 14 57.21 57.38 6.94 o 1 5 14 337.91 348.83 18.95 o 2 5 14 316.59 345.78 13.30 o 3 5 14 19.43 16.00 3.00 o 2 6 14 337.83 398.74 20.82 o