#------------------------------------------------------------------------------ #$Date: 2010-10-08 09:13:40 +0300 (Fri, 08 Oct 2010) $ #$Revision: 1452 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2226235.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_2226235_Fobs loop_ _publ_author_name 'Choi, Hong Dae' 'Seo, Pil Ja' 'Son, Byeng Wha' 'Lee, Uk' _publ_section_title ; 5-Bromo-3-(4-fluorophenylsulfinyl)-2-methyl-1-benzofuran ; _journal_coeditor_code NG2767 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1297 _journal_volume 66 _journal_year 2010 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 98.432 _cell_angle_gamma 90.000 _cell_length_a 11.4704 _cell_length_b 6.1776 _cell_length_c 19.6420 _exptl_crystal_F_000 704.00 _reflns_d_resolution_high 0.7690 _[local]_cod_data_source_file ng2767Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1015 IN P2(1)/C' _shelx_refln_list_code 4 _shelx_f_calc_maximum 228.11 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' 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 4842.99 4583.72 65.43 o 2 0 0 3649.14 3884.09 49.22 o 3 0 0 26422.17 23701.33 329.42 o 4 0 0 17578.66 16945.12 674.21 o 5 0 0 15397.10 15232.00 278.15 o 6 0 0 8975.75 9603.10 176.58 o 7 0 0 7354.26 7435.33 137.94 o 8 0 0 565.00 585.10 16.66 o 9 0 0 4335.87 4487.69 268.49 o 10 0 0 1137.70 1096.20 73.27 o 11 0 0 1800.41 1736.55 72.54 o 12 0 0 231.80 194.25 24.34 o 13 0 0 431.20 417.71 33.59 o 14 0 0 886.17 814.86 33.10 o 1 1 0 6843.60 6673.87 210.05 o 2 1 0 995.63 1061.54 13.79 o 3 1 0 2100.03 2207.64 24.60 o 4 1 0 2434.08 2504.72 26.09 o 5 1 0 22.95 19.23 1.37 o 6 1 0 409.24 395.12 6.15 o 7 1 0 487.98 519.22 7.67 o 8 1 0 147.60 139.85 4.29 o 9 1 0 74.02 73.92 4.06 o 10 1 0 179.06 178.56 8.22 o 11 1 0 117.65 111.16 7.26 o 12 1 0 51.31 54.92 9.73 o 13 1 0 335.96 304.94 14.98 o 14 1 0 20.17 20.97 10.22 o 0 2 0 5903.15 5710.84 130.24 o 1 2 0 2112.09 2187.18 32.52 o 2 2 0 19627.27 19089.97 428.29 o 3 2 0 12062.20 12044.01 218.64 o 4 2 0 823.35 710.22 11.36 o 5 2 0 5946.93 6217.95 71.37 o 6 2 0 3480.69 3691.05 38.50 o 7 2 0 3404.49 3339.24 59.04 o 8 2 0 2638.39 2628.22 53.92 o 9 2 0 2978.45 3032.26 59.87 o 10 2 0 531.57 544.21 13.76 o 11 2 0 454.77 503.46 13.91 o 12 2 0 248.44 275.00 12.67 o 13 2 0 113.19 118.79 10.33 o 14 2 0 336.02 389.09 16.37 o 1 3 0 91.61 113.26 5.32 o 2 3 0 51.34 69.22 3.68 o 3 3 0 28.79 44.13 5.83 o 4 3 0 1135.89 1162.77 24.22 o 5 3 0 0.56 4.70 2.84 o 6 3 0 151.48 149.91 4.54 o 7 3 0 23.50 32.73 4.84 o 8 3 0 31.67 22.15 4.98 o 9 3 0 35.54 40.56 6.04 o 10 3 0 279.55 288.99 13.12 o 11 3 0 9.80 -2.24 10.55 o 12 3 0 1.84 0.52 4.58 o 13 3 0 0.09 -3.06 14.26 o 0 4 0 3184.45 3171.35 61.68 o 1 4 0 6666.82 6791.45 99.48 o 2 4 0 148.28 121.97 5.12 o 3 4 0 1358.68 1320.80 24.10 o 4 4 0 1771.92 1794.45 31.63 o 5 4 0 2659.27 2561.49 60.15 o 6 4 0 1471.04 1498.58 27.35 o 7 4 0 66.20 73.12 7.36 o 8 4 0 470.50 488.13 16.32 o 9 4 0 239.12 264.97 17.59 o 10 4 0 705.62 677.11 41.87 o 11 4 0 99.12 107.92 23.12 o 12 4 0 74.84 60.06 13.96 o 1 5 0 8.14 10.07 3.35 o 2 5 0 380.61 374.72 10.31 o 3 5 0 452.09 489.54 17.57 o 4 5 0 16.79 13.82 4.75 o 5 5 0 52.65 55.04 9.35 o 6 5 0 394.67 330.64 17.20 o 7 5 0 0.46 7.65 10.29 o 8 5 0 24.90 11.82 10.95 o 9 5 0 126.33 109.49 14.39 o 10 5 0 38.82 45.42 12.88 o 11 5 0 146.09 158.70 17.37 o 0 6 0 10.80 29.21 11.20 o 1 6 0 219.26 211.62 9.53 o 2 6 0 6.09 12.19 6.58 o 3 6 0 356.57 334.19 15.20 o 4 6 0 136.27 116.56 11.30 o 5 6 0 1.95 4.73 9.47 o 6 6 0 334.02 345.23 18.36 o 7 6 0 47.79 55.97 12.14 o 8 6 0 195.13 188.65 29.94 o 9 6 0 0.95 6.51 16.55 o 1 7 0 2.64 1.25 8.59 o 2 7 0 0.71 -6.82 13.63 o 3 7 0 8.20 7.79 14.61 o 4 7 0 366.43 370.48 26.78 o 5 7 0 2.23 4.87 15.09 o 6 7 0 253.83 293.56 24.83 o 7 7 0 86.46 82.21 15.59 o 0 8 0 15.51 19.47 16.07 o 1 8 0 34.59 20.93 16.55 o -14 1 1 248.83 240.42 13.93 o -13 1 1 46.07 43.00 9.83 o -12 1 1 135.87 122.81 18.67 o -11 1 1 161.84 159.23 8.31 o -10 1 1 369.21 333.61 13.16 o -9 1 1 12.42 7.17 5.78 o -8 1 1 227.96 224.20 5.89 o -7 1 1 2171.39 2206.60 27.73 o -6 1 1 93.10 115.69 4.58 o -5 1 1 491.34 649.56 8.43 o -4 1 1 545.51 559.28 7.04 o -3 1 1 7081.00 7444.90 76.79 o -2 1 1 5968.79 6548.90 104.71 o -1 1 1 444.28 458.50 9.98 o 0 1 1 5786.93 5417.18 88.76 o 1 1 1 1260.67 1279.87 19.04 o 2 1 1 542.21 661.01 8.19 o 3 1 1 917.07 1093.89 12.61 o 4 1 1 524.95 512.55 6.70 o 5 1 1 981.87 982.39 11.81 o 6 1 1 18.38 28.23 2.88 o 7 1 1 206.21 203.63 5.35 o 8 1 1 54.03 46.40 2.53 o 9 1 1 1319.07 1265.61 28.63 o 10 1 1 15.61 16.41 5.41 o 11 1 1 0.72 -6.18 7.17 o 12 1 1 60.21 58.40 9.19 o 13 1 1 0.97 -1.95 9.19 o 14 1 1 2.19 1.99 9.82 o -14 2 1 0.74 -3.81 9.56 o -13 2 1 151.17 154.36 10.83 o -12 2 1 92.91 95.81 10.19 o -11 2 1 74.47 78.92 7.06 o -10 2 1 512.20 514.02 13.20 o -9 2 1 338.79 301.45 9.54 o -8 2 1 598.43 580.71 20.90 o -7 2 1 390.36 419.66 7.15 o -6 2 1 349.72 393.16 5.83 o -5 2 1 578.50 546.41 11.36 o -4 2 1 195.66 240.00 8.85 o -3 2 1 1672.31 1616.82 31.94 o -2 2 1 30.04 35.71 2.56 o -1 2 1 522.02 503.08 10.85 o 0 2 1 53.06 54.90 2.93 o 1 2 1 734.07 702.32 11.25 o 2 2 1 1555.27 1732.96 28.96 o 3 2 1 175.78 228.78 5.10 o 4 2 1 2367.79 2466.47 32.92 o 5 2 1 248.86 292.54 4.65 o 6 2 1 1036.72 1070.87 13.07 o 7 2 1 14.08 24.37 2.77 o 8 2 1 816.42 819.71 13.28 o 9 2 1 133.24 135.66 6.63 o 10 2 1 33.00 31.20 5.65 o 11 2 1 811.96 840.16 18.84 o 12 2 1 20.78 14.01 7.93 o 13 2 1 679.45 702.04 21.15 o 14 2 1 47.40 39.54 9.95 o -13 3 1 3.36 3.66 5.75 o -12 3 1 356.71 391.03 11.66 o -11 3 1 12.70 10.41 5.20 o -10 3 1 342.96 349.14 9.60 o -9 3 1 1489.06 1462.68 28.34 o -8 3 1 155.02 168.57 7.62 o -7 3 1 2141.47 2070.29 36.73 o -6 3 1 242.18 240.07 5.71 o -5 3 1 3241.65 3195.04 42.83 o -4 3 1 293.29 246.84 8.00 o -3 3 1 5714.69 6015.60 97.97 o -2 3 1 3007.66 3002.40 49.88 o -1 3 1 3703.05 3759.01 55.53 o 0 3 1 7255.90 7340.94 106.78 o 1 3 1 248.64 231.46 5.57 o 2 3 1 8101.23 7904.93 115.15 o 3 3 1 315.81 294.44 7.27 o 4 3 1 1543.60 1353.77 20.98 o 5 3 1 994.42 1032.48 16.30 o 6 3 1 768.60 742.35 13.33 o 7 3 1 3576.18 3547.00 60.17 o 8 3 1 9.85 18.48 4.95 o 9 3 1 554.83 556.74 16.09 o 10 3 1 76.08 75.80 8.98 o 11 3 1 979.64 964.84 26.95 o 12 3 1 177.92 195.00 12.74 o 13 3 1 192.39 149.46 30.67 o -12 4 1 4.13 -1.43 13.04 o -11 4 1 212.83 208.91 16.49 o -10 4 1 270.54 268.92 16.45 o -9 4 1 314.88 333.43 13.95 o -8 4 1 78.64 80.68 8.33 o -7 4 1 95.64 105.11 8.25 o -6 4 1 425.72 433.87 16.33 o -5 4 1 252.42 218.75 7.76 o -4 4 1 236.90 217.29 7.56 o -3 4 1 1217.50 1196.76 22.17 o -2 4 1 3.38 5.10 3.39 o -1 4 1 1224.06 1231.16 22.38 o 0 4 1 40.95 47.26 3.06 o 1 4 1 384.65 340.45 7.03 o 2 4 1 825.47 856.63 14.91 o 3 4 1 346.29 344.77 9.01 o 4 4 1 1509.53 1539.07 27.53 o 5 4 1 335.58 343.58 11.56 o 6 4 1 2208.80 2284.37 39.70 o 7 4 1 336.42 308.57 12.26 o 8 4 1 400.53 394.21 14.52 o 9 4 1 229.54 232.96 14.97 o 10 4 1 61.65 63.35 11.93 o 11 4 1 413.54 413.00 22.09 o 12 4 1 29.54 26.88 12.77 o -11 5 1 201.58 188.34 21.66 o -10 5 1 194.53 244.33 28.72 o -9 5 1 859.77 876.35 31.05 o -8 5 1 463.91 481.30 22.39 o -7 5 1 1691.22 1650.85 46.34 o -6 5 1 295.20 313.60 12.67 o -5 5 1 1112.82 1189.59 27.67 o -4 5 1 1152.12 1198.66 23.13 o -3 5 1 967.65 940.21 18.95 o -2 5 1 2204.51 2180.39 38.24 o -1 5 1 2285.48 2248.91 35.15 o 0 5 1 1609.59 1518.59 22.61 o 1 5 1 542.66 530.23 10.03 o 2 5 1 3552.63 3412.38 57.44 o 3 5 1 94.22 98.18 7.14 o 4 5 1 2479.33 2314.26 58.60 o 5 5 1 1151.92 1095.22 32.57 o 6 5 1 1061.97 942.52 44.30 o 7 5 1 1084.53 1012.40 31.88 o 8 5 1 155.39 162.72 36.27 o 9 5 1 554.67 510.01 41.62 o 10 5 1 321.46 294.88 23.86 o 11 5 1 98.00 101.84 18.01 o -9 6 1 16.76 14.19 23.37 o -8 6 1 26.49 -8.16 12.52 o -7 6 1 62.75 50.74 12.16 o -6 6 1 3.07 -1.07 10.17 o -5 6 1 592.08 560.05 34.81 o -4 6 1 264.41 258.07 14.80 o -3 6 1 234.30 214.73 10.09 o -2 6 1 106.63 104.73 10.15 o -1 6 1 16.76 18.00 6.02 o 0 6 1 618.59 638.40 21.22 o 1 6 1 350.64 344.42 13.08 o 2 6 1 17.33 16.23 6.36 o 3 6 1 697.37 699.56 24.41 o 4 6 1 229.48 252.36 24.34 o 5 6 1 8.76 22.95 9.94 o 6 6 1 549.01 526.93 22.79 o 7 6 1 362.62 359.35 29.21 o 8 6 1 56.54 97.27 13.80 o 9 6 1 100.57 88.19 14.50 o -7 7 1 64.58 70.10 18.50 o -6 7 1 501.54 522.38 34.57 o -5 7 1 56.82 92.50 18.99 o -4 7 1 669.45 775.04 39.92 o -3 7 1 565.94 556.45 32.62 o -2 7 1 444.15 426.14 39.92 o -1 7 1 370.18 425.93 19.27 o 0 7 1 91.89 85.23 11.00 o 1 7 1 1265.32 1337.26 37.50 o 2 7 1 365.27 312.55 23.37 o 3 7 1 400.12 381.68 26.29 o 4 7 1 349.11 337.87 25.80 o 5 7 1 199.21 194.25 22.39 o 6 7 1 229.46 207.36 17.47 o 7 7 1 487.66 408.60 59.15 o -1 8 1 23.35 35.54 15.09 o 0 8 1 149.47 154.33 20.45 o 1 8 1 108.27 106.13 19.47 o -14 0 2 640.01 521.84 28.24 o -13 0 2 6.92 2.81 15.82 o -12 0 2 1145.89 1100.74 55.01 o -11 0 2 846.66 778.94 42.35 o -10 0 2 832.68 857.51 27.25 o -9 0 2 431.65 392.72 15.79 o -8 0 2 2376.68 2474.28 48.61 o -7 0 2 12246.81 12500.75 197.72 o -6 0 2 1063.24 1104.41 27.12 o -5 0 2 3962.85 3907.92 71.11 o -4 0 2 733.73 864.60 15.09 o -3 0 2 52035.76 46261.50 729.82 o -2 0 2 13324.85 12497.84 229.77 o -1 0 2 4558.85 4788.51 74.12 o 0 0 2 6452.47 5952.00 196.89 o 1 0 2 1404.88 1544.09 19.34 o 2 0 2 8616.45 8480.49 163.54 o 3 0 2 161.10 175.92 5.47 o 4 0 2 11823.35 11971.61 165.40 o 5 0 2 152.54 157.88 6.54 o 6 0 2 4255.68 4011.68 64.71 o 7 0 2 42.37 64.92 3.42 o 8 0 2 1025.63 1027.39 16.91 o 9 0 2 2071.96 2061.60 70.49 o 10 0 2 7.78 12.66 8.38 o 11 0 2 1319.41 1222.94 56.47 o 12 0 2 236.52 250.72 26.29 o 13 0 2 793.25 788.19 48.68 o 14 0 2 18.30 31.16 24.83 o -14 1 2 23.77 20.56 10.05 o -13 1 2 101.70 113.06 14.14 o -12 1 2 574.38 528.77 18.01 o -11 1 2 128.56 142.64 9.73 o -10 1 2 253.79 241.87 11.21 o -9 1 2 146.94 169.73 8.38 o -8 1 2 1743.86 1687.54 22.01 o -7 1 2 37.79 50.73 2.73 o -6 1 2 5241.64 5360.95 64.29 o -5 1 2 163.21 139.88 4.94 o -4 1 2 212.42 198.38 5.08 o -3 1 2 26066.15 24019.92 381.63 o -2 1 2 1259.49 1290.13 17.10 o -1 1 2 10881.49 10498.00 278.55 o 0 1 2 368.66 412.36 9.20 o 1 1 2 6463.59 6746.19 75.23 o 2 1 2 12243.08 12065.63 140.16 o 3 1 2 6332.07 6550.19 67.04 o 4 1 2 3117.41 3131.29 34.62 o 5 1 2 2620.80 2753.01 29.34 o 6 1 2 2268.87 2201.62 22.74 o 7 1 2 624.87 633.24 8.33 o 8 1 2 4461.73 4581.15 52.34 o 9 1 2 128.50 142.87 6.93 o 10 1 2 1990.05 1964.89 42.90 o 11 1 2 593.66 555.34 17.80 o 12 1 2 241.48 229.46 12.36 o 13 1 2 836.81 803.94 23.82 o 14 1 2 21.41 32.66 10.64 o -14 2 2 283.77 311.55 23.07 o -13 2 2 60.78 70.17 9.49 o -12 2 2 989.22 1077.06 34.27 o -11 2 2 887.79 804.24 21.00 o -10 2 2 2840.57 2699.57 54.23 o -9 2 2 1829.48 1841.12 39.53 o -8 2 2 1068.14 1068.57 20.22 o -7 2 2 318.69 295.11 7.84 o -6 2 2 2147.34 2202.72 26.99 o -5 2 2 10237.26 10527.01 113.98 o -4 2 2 1986.36 1938.60 25.26 o -3 2 2 2172.92 2135.26 31.28 o -2 2 2 1108.47 1166.75 23.37 o -1 2 2 5455.50 5558.01 134.08 o 0 2 2 8086.74 8062.31 131.93 o 1 2 2 2096.06 2137.62 36.11 o 2 2 2 1027.61 956.91 20.23 o 3 2 2 2644.10 2840.17 37.46 o 4 2 2 8528.42 8974.36 128.25 o 5 2 2 845.95 859.26 12.54 o 6 2 2 1337.53 1337.76 15.90 o 7 2 2 1937.12 1985.30 25.19 o 8 2 2 483.21 460.36 9.99 o 9 2 2 716.93 727.11 15.84 o 10 2 2 113.68 118.96 6.85 o 11 2 2 463.58 450.03 13.23 o 12 2 2 3.90 0.98 7.60 o 13 2 2 326.40 337.98 14.90 o 14 2 2 115.72 118.67 26.02 o -13 3 2 330.21 328.66 23.33 o -12 3 2 209.61 211.04 8.97 o -11 3 2 333.76 320.08 10.04 o -10 3 2 213.82 213.19 7.94 o -9 3 2 282.15 282.63 8.96 o -8 3 2 400.48 403.27 13.40 o -7 3 2 1006.18 1021.14 23.41 o -6 3 2 2452.09 2526.12 40.84 o -5 3 2 326.63 330.69 11.73 o -4 3 2 1769.53 1884.15 55.45 o -3 3 2 1122.44 1110.86 23.26 o -2 3 2 1207.02 1235.04 25.34 o -1 3 2 782.08 742.54 16.28 o 0 3 2 3996.01 4041.10 59.49 o 1 3 2 27.42 61.80 4.96 o 2 3 2 4385.98 4603.28 67.80 o 3 3 2 2739.70 3006.12 58.12 o 4 3 2 469.21 413.60 8.88 o 5 3 2 884.69 920.59 13.64 o 6 3 2 2432.62 2560.98 52.26 o 7 3 2 1214.08 1169.59 22.79 o 8 3 2 826.70 829.59 17.99 o 9 3 2 836.04 797.58 21.63 o 10 3 2 217.03 246.91 14.94 o 11 3 2 446.27 438.19 20.66 o 12 3 2 459.46 452.59 22.43 o 13 3 2 243.15 240.98 35.05 o -12 4 2 159.20 163.17 38.70 o -11 4 2 111.96 147.35 13.73 o -10 4 2 3.23 4.54 8.76 o -9 4 2 105.92 116.34 9.89 o -8 4 2 787.16 793.38 32.28 o -7 4 2 212.39 207.22 11.63 o -6 4 2 1401.45 1395.64 29.87 o -5 4 2 52.16 76.91 3.72 o -4 4 2 476.48 472.78 11.45 o -3 4 2 200.73 194.64 7.14 o -2 4 2 4493.37 4799.08 79.17 o -1 4 2 628.12 619.23 12.77 o 0 4 2 49.09 57.25 3.78 o 1 4 2 1360.93 1282.94 18.92 o 2 4 2 145.89 110.76 4.31 o 3 4 2 1861.39 1858.76 32.42 o 4 4 2 104.42 90.67 6.75 o 5 4 2 519.36 449.45 13.13 o 6 4 2 30.93 37.06 4.25 o 7 4 2 673.99 663.76 34.08 o 8 4 2 161.61 149.16 50.87 o 9 4 2 244.47 212.50 23.12 o 10 4 2 437.40 388.20 53.07 o 11 4 2 5.76 -0.24 11.62 o 12 4 2 172.09 173.27 24.34 o -11 5 2 38.16 40.15 14.97 o -10 5 2 4.19 22.48 12.28 o -9 5 2 259.04 289.95 18.13 o -8 5 2 2.34 19.03 13.14 o -7 5 2 453.99 422.38 18.86 o -6 5 2 75.29 91.45 7.91 o -5 5 2 60.17 78.44 7.70 o -4 5 2 260.26 256.66 9.30 o -3 5 2 267.78 258.10 9.03 o -2 5 2 379.76 369.77 10.32 o -1 5 2 206.25 217.75 7.22 o 0 5 2 1476.84 1450.48 23.84 o 1 5 2 130.38 133.21 5.38 o 2 5 2 98.28 96.48 6.11 o 3 5 2 513.65 530.51 16.72 o 4 5 2 2.20 9.74 7.35 o 5 5 2 4.55 -2.59 12.41 o 6 5 2 14.91 13.85 9.09 o 7 5 2 311.39 290.84 26.29 o 8 5 2 186.54 150.70 14.02 o 9 5 2 28.36 45.75 12.23 o 10 5 2 0.87 11.63 20.20 o 11 5 2 6.31 -6.69 13.21 o -9 6 2 26.74 19.75 13.39 o -8 6 2 52.14 39.45 12.98 o -7 6 2 24.61 28.37 12.13 o -6 6 2 400.50 396.38 20.81 o -5 6 2 48.08 50.29 10.61 o -4 6 2 4.48 1.88 9.28 o -3 6 2 25.35 36.05 11.20 o -2 6 2 11.74 11.98 5.46 o -1 6 2 62.79 74.46 6.38 o 0 6 2 348.30 310.96 13.70 o 1 6 2 275.34 263.95 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