#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/59/2225936.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_2225936_Fobs loop_ _publ_author_name 'Choi, Hong Dae' 'Seo, Pil Ja' 'Son, Byeng Wha' 'Lee, Uk' _publ_section_title ; 5-Bromo-3-ethylsulfinyl-2-(4-fluorophenyl)-7-methyl-1-benzofuran ; _journal_coeditor_code NG2754 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1042 _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 111.555 _cell_angle_beta 94.643 _cell_angle_gamma 108.900 _cell_length_a 7.3446 _cell_length_b 10.6107 _cell_length_c 11.3132 _exptl_crystal_F_000 384.00 _reflns_d_resolution_high 0.7671 _[local]_cod_data_source_file ng2754Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1003 IN P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 160.72 _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 2751.83 2519.58 75.30 o 2 0 0 25215.25 20421.80 1327.23 o 3 0 0 2010.58 2103.17 31.69 o 4 0 0 2589.02 2755.69 50.46 o 5 0 0 1171.50 1212.41 22.26 o 6 0 0 252.82 287.89 8.59 o 7 0 0 547.18 523.48 13.67 o 8 0 0 136.77 138.23 4.97 o -9 1 0 11.87 14.83 2.95 o -8 1 0 93.97 97.70 6.18 o -7 1 0 8.31 6.48 1.46 o -6 1 0 10.28 13.72 1.20 o -5 1 0 4.17 3.33 0.72 o -4 1 0 116.73 168.30 3.72 o -3 1 0 2538.98 2599.81 54.90 o -2 1 0 4413.54 4244.33 92.03 o -1 1 0 1042.55 1089.31 23.60 o 0 1 0 1162.24 1226.74 22.90 o 1 1 0 117.29 128.27 2.13 o 2 1 0 2105.64 2127.01 33.87 o 3 1 0 52.39 42.98 1.60 o 4 1 0 1181.37 1160.00 18.73 o 5 1 0 371.57 381.87 8.22 o 6 1 0 5.38 4.53 1.25 o 7 1 0 0.71 2.07 1.94 o 8 1 0 106.68 106.03 8.18 o -9 2 0 13.97 11.13 4.29 o -8 2 0 177.22 188.26 5.68 o -7 2 0 367.61 388.81 14.69 o -6 2 0 446.17 423.86 9.10 o -5 2 0 56.11 58.46 1.97 o -4 2 0 830.13 846.55 15.04 o -3 2 0 8.04 15.64 0.64 o -2 2 0 3032.35 3033.93 50.23 o -1 2 0 12.00 12.61 0.41 o 0 2 0 12326.14 10886.23 202.53 o 1 2 0 3821.09 3617.72 116.38 o 2 2 0 354.65 386.44 6.66 o 3 2 0 819.90 772.64 14.07 o 4 2 0 132.13 137.64 3.44 o 5 2 0 930.17 941.11 37.88 o 6 2 0 6.95 8.84 1.75 o 7 2 0 125.05 127.88 5.35 o 8 2 0 30.71 32.75 3.12 o -9 3 0 1.56 2.30 3.97 o -8 3 0 33.35 42.70 4.11 o -7 3 0 16.72 18.63 1.09 o -6 3 0 454.66 448.05 9.05 o -5 3 0 71.03 64.43 2.08 o -4 3 0 1080.33 1027.80 17.06 o -3 3 0 2597.26 2662.03 43.99 o -2 3 0 417.08 425.72 7.87 o -1 3 0 1596.49 1672.80 27.44 o 0 3 0 2910.48 3106.37 57.73 o 1 3 0 3675.91 3757.28 72.10 o 2 3 0 1521.92 1486.40 24.80 o 3 3 0 261.36 266.01 5.23 o 4 3 0 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3.13 o -9 6 0 31.29 33.52 3.97 o -8 6 0 35.91 29.71 3.02 o -7 6 0 135.89 160.80 7.96 o -6 6 0 735.58 767.07 16.94 o -5 6 0 82.66 84.15 2.76 o -4 6 0 1017.94 1091.71 23.61 o -3 6 0 111.53 146.25 3.76 o -2 6 0 2348.20 2423.57 41.74 o -1 6 0 2381.61 2604.77 42.93 o 0 6 0 53.98 86.66 2.12 o 1 6 0 991.49 1090.99 21.25 o 2 6 0 1.41 3.43 1.68 o 3 6 0 209.49 216.53 7.33 o 4 6 0 65.22 61.90 3.62 o 5 6 0 147.87 147.26 8.49 o 6 6 0 443.58 439.92 16.37 o -9 7 0 39.34 33.75 4.41 o -8 7 0 19.27 18.72 3.53 o -7 7 0 29.17 32.58 2.23 o -6 7 0 170.55 183.89 6.14 o -5 7 0 1298.64 1246.98 29.64 o -4 7 0 228.76 229.83 6.28 o -3 7 0 463.08 459.83 11.55 o -2 7 0 806.16 823.17 14.59 o -1 7 0 184.32 175.71 4.10 o 0 7 0 109.24 120.88 3.21 o 1 7 0 477.73 486.81 13.97 o 2 7 0 440.85 427.14 12.62 o 3 7 0 189.80 191.07 7.01 o 4 7 0 15.93 12.66 2.78 o 5 7 0 31.26 26.02 3.89 o -9 8 0 22.06 27.13 4.63 o -8 8 0 48.37 42.68 3.66 o -7 8 0 18.01 20.68 3.02 o -6 8 0 10.45 11.37 2.06 o -5 8 0 12.27 12.66 1.98 o -4 8 0 108.74 107.63 4.04 o -3 8 0 1.11 1.25 1.78 o -2 8 0 1050.02 1028.96 24.81 o -1 8 0 626.92 603.46 12.08 o 0 8 0 33.58 37.41 2.66 o 1 8 0 48.86 41.78 2.91 o 2 8 0 1.58 1.19 2.32 o 3 8 0 315.18 311.73 10.22 o 4 8 0 87.79 94.15 5.17 o -8 9 0 23.08 27.66 3.71 o -7 9 0 3.29 5.37 2.76 o -6 9 0 197.61 200.82 12.57 o -5 9 0 798.54 766.01 21.90 o -4 9 0 89.88 83.41 4.13 o -3 9 0 276.57 276.24 7.76 o -2 9 0 37.61 45.82 3.50 o -1 9 0 181.02 172.95 16.87 o 0 9 0 200.24 227.78 7.64 o 1 9 0 1.83 2.06 2.38 o 2 9 0 221.29 227.68 8.19 o 3 9 0 229.74 238.40 8.70 o -8 10 0 276.18 275.58 15.22 o -7 10 0 3.15 1.44 2.97 o -6 10 0 183.41 182.23 14.23 o -5 10 0 3.94 6.26 2.29 o -4 10 0 657.17 633.40 18.71 o -3 10 0 131.63 132.95 5.82 o -2 10 0 549.21 516.78 20.18 o -1 10 0 570.14 546.34 20.34 o 0 10 0 120.27 132.76 8.38 o 1 10 0 23.94 19.61 2.56 o 2 10 0 30.28 34.92 3.18 o -7 11 0 2.11 2.80 3.33 o -6 11 0 12.15 10.90 3.49 o -5 11 0 159.93 153.26 8.07 o -4 11 0 152.87 147.03 7.15 o -3 11 0 8.34 13.45 5.29 o -2 11 0 3.87 -1.10 5.51 o -1 11 0 19.83 27.13 6.62 o 0 11 0 311.00 297.10 12.97 o 1 11 0 116.15 116.65 7.82 o -6 12 0 33.60 35.14 4.65 o -5 12 0 49.02 52.15 5.12 o -4 12 0 193.75 174.46 13.90 o -3 12 0 68.68 62.42 8.82 o -2 12 0 0.46 0.22 5.51 o -1 12 0 132.94 113.81 11.25 o 3 -13 1 4.54 8.38 6.40 o 4 -13 1 63.14 77.20 9.70 o 0 -12 1 141.86 138.13 10.04 o 1 -12 1 189.67 184.39 14.56 o 2 -12 1 17.85 11.25 6.18 o 3 -12 1 108.85 97.71 10.37 o 4 -12 1 43.83 41.47 7.50 o 5 -12 1 250.50 235.64 10.86 o 6 -12 1 132.02 125.88 11.14 o -1 -11 1 35.77 36.79 5.40 o 0 -11 1 14.77 16.66 4.18 o 1 -11 1 369.91 339.90 32.75 o 2 -11 1 509.99 576.26 44.00 o 3 -11 1 6.84 2.65 5.29 o 4 -11 1 3.65 4.01 2.43 o 5 -11 1 65.50 63.95 6.95 o 6 -11 1 20.09 18.20 3.76 o 7 -11 1 86.39 78.91 5.51 o -3 -10 1 5.78 6.60 2.77 o -2 -10 1 365.94 351.98 9.69 o -1 -10 1 819.64 834.13 20.03 o 0 -10 1 42.34 32.83 4.23 o 1 -10 1 265.90 265.19 11.37 o 2 -10 1 43.89 39.88 3.96 o 3 -10 1 180.00 166.98 5.60 o 4 -10 1 52.10 56.91 3.55 o 5 -10 1 217.52 216.21 8.07 o 6 -10 1 380.07 384.48 27.90 o 7 -10 1 44.23 50.73 5.62 o 8 -10 1 1.94 0.99 3.13 o -4 -9 1 143.79 142.74 5.75 o -3 -9 1 62.58 56.75 3.41 o -2 -9 1 169.90 173.61 5.78 o -1 -9 1 106.66 109.21 4.19 o 0 -9 1 75.72 73.83 3.46 o 1 -9 1 135.78 130.30 11.45 o 2 -9 1 469.96 466.61 12.16 o 3 -9 1 202.42 185.71 5.75 o 4 -9 1 3.21 3.31 1.63 o 5 -9 1 23.82 28.39 4.09 o 6 -9 1 62.66 53.20 4.64 o 7 -9 1 179.49 176.53 13.01 o 8 -9 1 2.85 1.15 2.70 o -4 -8 1 150.49 151.23 5.55 o -3 -8 1 2.55 5.28 2.06 o -2 -8 1 582.40 582.26 16.80 o -1 -8 1 672.56 670.01 16.03 o 0 -8 1 0.85 0.58 1.18 o 1 -8 1 14.66 19.47 1.21 o 2 -8 1 87.54 85.35 3.38 o 3 -8 1 507.61 517.58 13.01 o 4 -8 1 474.84 465.69 11.82 o 5 -8 1 376.96 370.71 9.70 o 6 -8 1 831.17 824.95 20.63 o 7 -8 1 2.75 8.16 2.65 o 8 -8 1 48.96 38.06 6.51 o 9 -8 1 3.22 0.00 3.97 o -5 -7 1 751.89 740.78 18.12 o -4 -7 1 188.05 180.14 6.74 o -3 -7 1 628.22 625.93 17.84 o -2 -7 1 255.59 241.96 7.87 o -1 -7 1 1109.72 1128.07 30.33 o 0 -7 1 769.37 774.08 14.01 o 1 -7 1 83.46 87.74 2.11 o 2 -7 1 489.44 446.63 8.17 o 3 -7 1 1451.41 1446.93 34.19 o 4 -7 1 8.75 9.69 1.26 o 5 -7 1 310.52 320.90 7.69 o 6 -7 1 4.73 5.57 1.52 o 7 -7 1 674.81 724.28 24.78 o 8 -7 1 355.36 399.20 33.64 o 9 -7 1 29.08 23.60 4.19 o -6 -6 1 87.30 83.95 4.48 o -5 -6 1 87.82 87.00 4.35 o -4 -6 1 1243.79 1214.82 32.98 o -3 -6 1 781.30 742.86 20.56 o -2 -6 1 1095.55 1110.78 29.92 o -1 -6 1 1834.29 1776.14 34.61 o 0 -6 1 84.38 74.75 2.16 o 1 -6 1 172.26 153.30 3.00 o 2 -6 1 197.03 231.46 4.86 o 3 -6 1 876.08 878.64 19.10 o 4 -6 1 365.99 341.32 7.96 o 5 -6 1 6.91 6.26 0.99 o 6 -6 1 334.40 338.00 9.01 o 7 -6 1 3.96 6.75 1.43 o 8 -6 1 53.75 52.49 4.85 o 9 -6 1 2.07 -1.10 3.09 o -6 -5 1 153.43 149.32 5.20 o -5 -5 1 531.26 518.33 15.24 o -4 -5 1 919.32 924.14 25.19 o -3 -5 1 98.70 101.63 4.03 o -2 -5 1 1160.13 1189.10 27.65 o -1 -5 1 191.77 188.05 3.78 o 0 -5 1 4530.47 4641.77 87.33 o 1 -5 1 2808.62 2844.98 49.41 o 2 -5 1 180.37 188.53 3.51 o 3 -5 1 2023.46 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216.96 222.08 3.58 o 4 -1 1 2180.82 2206.03 34.83 o 5 -1 1 150.37 144.62 2.95 o 6 -1 1 402.73 413.00 13.09 o 7 -1 1 43.71 38.28 3.56 o 8 -1 1 67.17 77.56 5.63 o -8 0 1 82.12 84.17 4.12 o -7 0 1 148.39 149.84 4.93 o -6 0 1 234.22 247.40 5.14 o -5 0 1 707.76 709.83 13.29 o -4 0 1 61.16 49.70 1.75 o -3 0 1 2546.34 2533.90 48.69 o -2 0 1 617.31 656.94 12.81 o -1 0 1 22.39 27.30 0.89 o 0 0 1 32.46 35.91 0.68 o 1 0 1 90.22 99.01 1.85 o 2 0 1 11221.10 9355.33 168.47 o 3 0 1 246.63 242.73 3.90 o 4 0 1 2511.19 2572.71 40.63 o 5 0 1 561.69 558.19 12.65 o 6 0 1 19.05 23.79 2.38 o 7 0 1 27.50 25.59 2.61 o 8 0 1 143.71 123.98 6.72 o -9 1 1 32.14 39.19 3.65 o -8 1 1 13.16 10.88 2.33 o -7 1 1 192.11 205.89 4.69 o -6 1 1 1298.52 1301.24 29.03 o -5 1 1 148.97 156.73 4.07 o -4 1 1 402.34 403.10 9.98 o -3 1 1 197.59 222.69 5.07 o -2 1 1 106.69 98.65 1.93 o -1 1 1 1058.23 1059.37 24.39 o 0 1 1 103.86 112.47 2.13 o 1 1 1 5233.13 4668.83 82.94 o 2 1 1 2.14 3.14 0.61 o 3 1 1 543.43 572.37 9.52 o 4 1 1 21.60 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15.28 o 6 3 1 353.58 366.18 11.35 o 7 3 1 20.80 27.47 3.07 o -9 4 1 52.23 48.30 8.16 o -8 4 1 0.51 1.37 2.21 o -7 4 1 28.22 31.39 4.22 o -6 4 1 428.63 449.18 7.73 o -5 4 1 1283.64 1270.28 20.86 o -4 4 1 815.71 830.72 14.89 o -3 4 1 6.81 8.89 0.90 o -2 4 1 4785.89 4973.20 81.23 o -1 4 1 436.42 516.19 10.03 o 0 4 1 1933.62 2120.80 37.30 o 1 4 1 287.52 334.11 5.94 o 2 4 1 2268.76 2288.98 40.45 o 3 4 1 2543.63 2589.67 54.33 o 4 4 1 18.47 21.39 1.99 o 5 4 1 365.94 364.88 9.74 o 6 4 1 11.58 11.00 2.71 o 7 4 1 46.81 39.92 7.28 o -9 5 1 119.79 133.88 7.50 o -8 5 1 184.48 202.60 20.40 o -7 5 1 6.69 9.01 1.16 o -6 5 1 72.28 77.71 5.25 o -5 5 1 273.31 265.17 6.94 o -4 5 1 63.12 51.19 1.92 o -3 5 1 1282.36 1278.15 30.05 o -2 5 1 99.81 74.34 2.44 o -1 5 1 3062.48 3003.32 56.07 o 0 5 1 1902.16 1973.69 34.89 o 1 5 1 144.49 141.31 3.19 o 2 5 1 154.86 149.52 4.54 o 3 5 1 281.82 272.30 8.48 o 4 5 1 139.02 142.85 5.43 o 5 5 1 29.29 34.84 4.52 o 6 5 1 124.78 126.74 6.93 o -9 6 1 49.69 54.14 5.18 o -8 6 1 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