#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/25/2212558.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_2212558_Fobs loop_ _publ_author_name 'Choi, Hong Dae' 'Seo, Pil Ja' 'Son, Byeng Wha' 'Lee, Uk' _publ_section_title ; 5-Chloro-3-methylsulfinyl-2-phenyl-1-benzofuran ; _journal_coeditor_code GW2002 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1291 _journal_page_last o1292 _journal_volume 63 _journal_year 2007 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 91.195 _cell_angle_beta 95.882 _cell_angle_gamma 113.439 _cell_length_a 8.1519 _cell_length_b 8.2258 _cell_length_c 10.6247 _exptl_crystal_F_000 300.00 _reflns_d_resolution_high 0.8109 _[local]_cod_data_source_file gw2002Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' UKR' _shelx_refln_list_code 4 _shelx_f_calc_maximum 152.69 _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 0 925.94 869.65 9.79 o 2 0 0 3012.81 2680.71 40.28 o 3 0 0 2938.96 2852.02 30.94 o 4 0 0 1242.61 1255.29 13.71 o 5 0 0 573.42 531.35 5.95 o 6 0 0 37.72 32.29 0.77 o 7 0 0 263.90 277.24 4.12 o 8 0 0 432.43 444.71 6.40 o 9 0 0 45.13 46.57 1.52 o -9 1 0 61.62 60.95 1.35 o -8 1 0 158.98 171.57 2.78 o -7 1 0 242.79 250.81 3.76 o -6 1 0 979.51 948.61 12.88 o -5 1 0 16.10 14.45 0.43 o -4 1 0 937.77 943.46 10.35 o -3 1 0 94.61 78.28 0.96 o -2 1 0 973.04 1013.39 11.62 o -1 1 0 381.21 389.01 4.47 o 0 1 0 850.06 810.23 13.43 o 1 1 0 2581.98 2324.31 63.65 o 2 1 0 1723.32 1680.23 18.29 o 3 1 0 123.90 97.70 1.21 o 4 1 0 1720.40 1788.66 19.47 o 5 1 0 61.34 60.77 1.11 o 6 1 0 109.68 107.80 1.80 o 7 1 0 28.68 34.37 0.85 o 8 1 0 111.23 130.18 3.16 o -9 2 0 17.11 16.65 0.68 o -8 2 0 114.75 112.77 2.35 o -7 2 0 9.55 7.65 0.45 o -6 2 0 808.93 832.97 11.34 o -5 2 0 18.54 22.72 0.55 o -4 2 0 1.05 1.87 0.67 o -3 2 0 1989.86 1983.34 26.35 o -2 2 0 9208.92 7577.67 63.37 o -1 2 0 1601.28 1527.64 20.35 o 0 2 0 86.52 90.58 2.42 o 1 2 0 945.80 965.94 10.58 o 2 2 0 132.11 116.36 1.40 o 3 2 0 210.25 234.72 2.90 o 4 2 0 55.85 64.89 1.11 o 5 2 0 109.53 97.91 1.32 o 6 2 0 0.39 0.64 0.18 o 7 2 0 8.11 10.16 0.72 o 8 2 0 3.84 8.72 0.75 o -9 3 0 120.32 123.24 2.21 o -8 3 0 271.65 267.02 4.04 o -7 3 0 641.55 630.65 8.75 o -6 3 0 197.78 194.04 2.92 o -5 3 0 68.74 72.74 1.24 o -4 3 0 2.47 1.85 0.19 o -3 3 0 375.32 398.31 3.42 o -2 3 0 51.59 51.49 1.06 o -1 3 0 27.10 30.03 0.43 o 0 3 0 126.23 132.68 1.89 o 1 3 0 2.72 8.33 0.51 o 2 3 0 1217.61 1337.05 14.59 o 3 3 0 148.00 169.25 2.47 o 4 3 0 19.41 18.92 0.42 o 5 3 0 39.51 34.03 1.33 o 6 3 0 36.12 25.58 0.72 o 7 3 0 17.52 20.60 1.00 o -10 4 0 76.75 78.12 1.67 o -9 4 0 87.89 89.03 1.73 o -8 4 0 702.05 694.20 9.67 o -7 4 0 32.71 36.33 0.85 o -6 4 0 157.07 142.42 2.32 o -5 4 0 1318.61 1369.31 18.35 o -4 4 0 243.31 252.65 2.24 o -3 4 0 285.42 268.66 3.06 o -2 4 0 2.01 2.41 0.20 o -1 4 0 1192.68 1171.53 12.80 o 0 4 0 22.95 15.90 0.30 o 1 4 0 359.00 372.05 4.20 o 2 4 0 511.41 535.31 5.99 o 3 4 0 65.42 74.19 1.32 o 4 4 0 33.78 31.96 0.97 o 5 4 0 20.29 19.50 0.63 o 6 4 0 131.81 127.98 2.21 o -9 5 0 3.69 2.51 0.38 o -8 5 0 11.97 13.30 0.56 o -7 5 0 308.90 297.07 4.37 o -6 5 0 58.84 58.79 1.14 o -5 5 0 161.82 148.87 1.61 o -4 5 0 1637.01 1605.28 21.53 o -3 5 0 64.55 56.42 0.97 o -2 5 0 665.35 639.74 7.09 o -1 5 0 79.01 85.64 1.12 o 0 5 0 1243.14 1292.62 14.15 o 1 5 0 18.16 13.16 0.44 o 2 5 0 203.11 199.95 3.02 o 3 5 0 140.27 142.22 4.05 o 4 5 0 48.83 40.95 2.89 o 5 5 0 166.59 154.78 2.94 o -9 6 0 0.68 1.20 0.32 o -8 6 0 268.23 267.66 4.07 o -7 6 0 87.81 83.61 1.55 o -6 6 0 418.22 415.45 4.14 o -5 6 0 25.15 27.26 0.48 o -4 6 0 129.43 126.33 1.60 o -3 6 0 132.34 128.24 1.61 o -2 6 0 56.30 52.94 0.80 o -1 6 0 102.55 100.43 1.67 o 0 6 0 56.59 53.78 1.06 o 1 6 0 2.51 1.54 0.33 o 2 6 0 310.35 292.95 5.19 o 3 6 0 122.37 114.31 5.39 o 4 6 0 26.30 31.42 0.89 o 5 6 0 12.27 9.60 0.80 o -9 7 0 8.13 7.48 0.53 o -8 7 0 75.57 69.08 1.91 o -7 7 0 69.90 64.70 2.32 o -6 7 0 3.63 3.77 0.25 o -5 7 0 25.95 25.62 0.48 o -4 7 0 133.15 130.03 2.96 o -3 7 0 0.66 0.65 0.21 o -2 7 0 36.06 34.02 0.80 o -1 7 0 40.35 41.17 2.02 o 0 7 0 26.64 26.64 0.74 o 1 7 0 164.47 157.93 2.58 o 2 7 0 0.21 0.13 0.25 o 3 7 0 4.68 5.20 0.44 o -8 8 0 13.55 13.68 0.79 o -7 8 0 327.91 304.71 3.20 o -6 8 0 4.04 4.22 0.27 o -5 8 0 59.34 54.49 1.63 o -4 8 0 57.17 55.13 1.61 o -3 8 0 17.70 18.15 0.59 o -2 8 0 39.37 37.68 1.20 o -1 8 0 0.06 0.03 0.23 o 0 8 0 1.53 1.82 0.30 o 1 8 0 182.05 175.76 2.91 o 2 8 0 74.26 64.29 2.67 o -7 9 0 5.49 5.27 0.36 o -6 9 0 1.30 1.15 0.24 o -5 9 0 79.40 79.97 2.20 o -4 9 0 9.06 8.39 0.67 o -3 9 0 123.86 122.74 2.13 o -2 9 0 25.52 26.85 0.80 o -1 9 0 5.06 6.80 0.47 o 0 9 0 24.57 25.32 0.83 o -5 10 0 1.81 3.12 0.56 o -4 10 0 48.26 48.37 1.64 o -3 10 0 0.00 0.40 0.43 o 3 -10 1 5.66 5.51 0.61 o 4 -10 1 21.74 21.20 1.05 o 0 -9 1 72.90 68.00 2.12 o 1 -9 1 0.23 0.36 0.28 o 2 -9 1 0.03 0.01 0.25 o 3 -9 1 17.07 14.99 0.57 o 4 -9 1 37.29 35.67 1.28 o 5 -9 1 10.48 10.10 0.41 o 6 -9 1 2.59 3.05 0.28 o 7 -9 1 7.92 8.65 0.36 o -2 -8 1 116.45 107.96 2.92 o -1 -8 1 41.62 39.54 1.02 o 0 -8 1 14.98 17.02 0.63 o 1 -8 1 11.14 11.78 0.52 o 2 -8 1 48.86 48.08 1.05 o 3 -8 1 2.00 2.51 0.28 o 4 -8 1 4.54 4.52 0.49 o 5 -8 1 180.68 177.56 1.97 o 6 -8 1 65.27 63.64 0.90 o 7 -8 1 23.70 28.00 0.81 o 8 -8 1 203.23 190.03 3.12 o -3 -7 1 2.56 0.92 0.41 o -2 -7 1 55.90 60.02 1.28 o -1 -7 1 194.76 197.93 4.79 o 0 -7 1 5.84 7.57 0.59 o 1 -7 1 522.63 531.56 7.41 o 2 -7 1 13.56 13.86 0.49 o 3 -7 1 311.09 306.32 5.36 o 4 -7 1 61.53 64.90 1.22 o 5 -7 1 139.26 137.04 1.55 o 6 -7 1 311.49 313.11 3.22 o 7 -7 1 0.65 1.23 0.30 o 8 -7 1 15.98 20.15 0.72 o 9 -7 1 92.28 92.61 4.57 o -5 -6 1 75.39 76.32 2.28 o -4 -6 1 5.19 4.24 0.53 o -3 -6 1 123.01 116.03 4.60 o -2 -6 1 127.70 134.16 2.21 o -1 -6 1 501.71 506.67 7.07 o 0 -6 1 573.79 561.05 7.75 o 1 -6 1 3.53 6.33 0.30 o 2 -6 1 1244.65 1248.53 14.97 o 3 -6 1 51.72 48.90 0.83 o 4 -6 1 139.41 126.65 1.40 o 5 -6 1 872.65 872.69 8.31 o 6 -6 1 451.67 431.33 12.78 o 7 -6 1 206.98 201.77 3.67 o 8 -6 1 317.43 323.75 4.83 o 9 -6 1 317.70 319.59 4.85 o -6 -5 1 73.39 76.80 2.27 o -5 -5 1 15.45 10.52 0.72 o -4 -5 1 52.78 49.05 1.07 o -3 -5 1 51.18 50.21 1.44 o -2 -5 1 232.24 228.84 3.40 o -1 -5 1 53.58 65.18 0.92 o 0 -5 1 119.94 113.45 1.44 o 1 -5 1 95.28 92.76 1.20 o 2 -5 1 711.09 743.32 11.15 o 3 -5 1 661.22 669.01 7.41 o 4 -5 1 333.37 330.87 2.92 o 5 -5 1 21.61 21.65 0.57 o 6 -5 1 875.87 843.14 14.86 o 7 -5 1 51.60 54.62 1.14 o 8 -5 1 582.66 569.61 9.33 o 9 -5 1 0.67 0.31 0.32 o -6 -4 1 7.16 8.47 0.69 o -5 -4 1 17.21 14.73 0.54 o -4 -4 1 61.15 53.05 1.33 o -3 -4 1 136.15 142.61 1.79 o -2 -4 1 6.69 10.40 0.58 o -1 -4 1 28.47 24.55 0.47 o 0 -4 1 537.25 585.38 6.49 o 1 -4 1 43.81 40.98 0.74 o 2 -4 1 838.50 858.89 18.03 o 3 -4 1 2362.77 2386.35 39.32 o 4 -4 1 497.64 524.23 4.50 o 5 -4 1 0.63 1.91 0.22 o 6 -4 1 16.35 16.77 0.53 o 7 -4 1 231.84 236.48 3.57 o 8 -4 1 20.46 20.85 0.72 o 9 -4 1 44.49 42.49 1.09 o -6 -3 1 38.83 34.27 1.73 o -5 -3 1 7.92 8.97 0.98 o -4 -3 1 302.77 290.96 3.40 o -3 -3 1 56.41 70.66 0.97 o -2 -3 1 566.75 553.41 7.57 o -1 -3 1 5.88 3.97 0.38 o 0 -3 1 26.52 30.51 0.68 o 1 -3 1 6711.83 5692.75 106.92 o 2 -3 1 246.65 268.30 3.02 o 3 -3 1 58.24 52.64 0.54 o 4 -3 1 1029.64 1066.93 25.43 o 5 -3 1 419.53 459.42 15.13 o 6 -3 1 100.93 95.84 1.63 o 7 -3 1 113.98 110.96 2.53 o 8 -3 1 299.04 301.85 4.52 o 9 -3 1 7.49 7.73 0.96 o -7 -2 1 73.02 70.89 1.93 o -6 -2 1 233.26 247.97 3.00 o -5 -2 1 621.84 592.05 6.65 o -4 -2 1 114.76 105.36 1.36 o -3 -2 1 1889.59 1795.94 63.05 o -2 -2 1 149.81 179.56 2.57 o -1 -2 1 2133.23 1990.17 60.27 o 0 -2 1 3221.52 2904.67 38.93 o 1 -2 1 23313.17 13009.63 339.11 o 2 -2 1 145.96 132.02 1.18 o 3 -2 1 162.55 159.27 2.29 o 4 -2 1 543.82 543.28 7.40 o 5 -2 1 16.58 19.20 0.52 o 6 -2 1 183.65 171.12 2.64 o 7 -2 1 0.60 2.37 0.49 o 8 -2 1 28.70 28.26 0.82 o 9 -2 1 279.23 290.21 4.45 o -8 -1 1 49.17 49.29 1.30 o -7 -1 1 470.72 488.01 6.89 o -6 -1 1 7.41 9.41 0.33 o -5 -1 1 2018.10 1934.07 21.06 o -4 -1 1 202.35 198.94 2.35 o -3 -1 1 623.54 619.75 8.42 o -2 -1 1 2264.83 2124.69 92.04 o -1 -1 1 2030.48 1902.74 42.47 o 0 -1 1 1112.92 1055.47 11.80 o 1 -1 1 195.31 210.73 2.40 o 2 -1 1 3993.12 3565.27 67.68 o 3 -1 1 1947.60 1893.48 20.76 o 4 -1 1 93.72 117.18 1.43 o 5 -1 1 1597.78 1673.05 18.26 o 6 -1 1 2.22 3.39 0.34 o 7 -1 1 73.98 72.61 1.39 o 8 -1 1 75.17 82.88 1.60 o 9 -1 1 44.44 52.15 1.47 o -9 0 1 0.35 0.22 0.32 o -8 0 1 81.27 82.42 1.57 o -7 0 1 406.46 402.01 5.75 o -6 0 1 79.96 93.77 1.28 o -5 0 1 424.60 449.80 5.07 o -4 0 1 311.29 304.44 3.46 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282.43 2.44 o -2 2 1 1616.97 1455.17 30.97 o -1 2 1 39.59 47.59 0.60 o 0 2 1 963.44 942.54 12.57 o 1 2 1 885.94 882.24 11.72 o 2 2 1 245.13 273.66 3.10 o 3 2 1 935.43 904.03 11.55 o 4 2 1 1.09 1.70 0.16 o 5 2 1 26.54 23.44 0.74 o 6 2 1 186.52 180.32 3.97 o 7 2 1 130.39 134.48 3.23 o 8 2 1 57.92 61.09 1.91 o -9 3 1 28.86 26.96 0.85 o -8 3 1 3.30 4.79 0.45 o -7 3 1 90.35 85.03 1.52 o -6 3 1 147.66 149.98 2.33 o -5 3 1 864.16 844.44 11.41 o -4 3 1 1.06 0.87 0.07 o -3 3 1 2574.77 2388.99 25.94 o -2 3 1 198.59 221.72 3.10 o -1 3 1 493.47 487.08 5.40 o 0 3 1 160.51 173.03 2.02 o 1 3 1 1021.73 1077.10 11.83 o 2 3 1 89.42 74.19 0.97 o 3 3 1 76.95 84.80 1.53 o 4 3 1 215.10 221.20 3.49 o 5 3 1 117.54 108.60 4.05 o 6 3 1 86.98 83.25 1.55 o 7 3 1 90.08 80.01 2.25 o -10 4 1 34.80 34.83 1.03 o -9 4 1 82.85 84.53 1.66 o -8 4 1 5.48 5.33 0.40 o -7 4 1 109.71 107.46 1.83 o -6 4 1 0.47 0.45 0.19 o -5 4 1 676.09 708.69 6.76 o -4 4 1 281.73 303.05 3.65 o -3 4 1 0.36 3.38 0.16 o -2 4 1 37.32 31.52 0.51 o 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