#------------------------------------------------------------------------------ #$Date: 2010-02-13 12:42:52 +0200 (Sat, 13 Feb 2010) $ #$Revision: 986 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2224695.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_2224695_Fobs loop_ _publ_author_name 'Choi, Hong Dae' 'Seo, Pil Ja' 'Son, Byeng Wha' 'Lee, Uk' _publ_section_title ; 5-Bromo-2-(4-fluorophenyl)-7-methyl-3-methylsulfinyl-1-benzofuran ; _journal_coeditor_code KP2245 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o215 _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 106.567 _cell_angle_beta 92.634 _cell_angle_gamma 109.526 _cell_length_a 7.5313 _cell_length_b 9.8089 _cell_length_c 10.9117 _exptl_crystal_F_000 368.00 _reflns_d_resolution_high 0.7828 _[local]_cod_data_source_file kp2245Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 09ZS IN P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 155.71 _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 2453.66 2425.02 24.75 o 2 0 0 2889.48 2865.19 29.14 o 3 0 0 274.45 277.48 3.99 o 4 0 0 18.78 29.88 1.60 o 5 0 0 593.83 582.55 7.85 o 6 0 0 5.82 8.09 2.24 o 7 0 0 82.13 88.23 3.90 o 8 0 0 104.67 117.48 6.20 o -9 1 0 106.16 111.74 6.59 o -8 1 0 0.48 -1.74 3.25 o -7 1 0 78.19 81.69 5.64 o -6 1 0 84.29 84.03 3.91 o -5 1 0 48.18 42.03 2.15 o -4 1 0 3420.91 3342.81 34.52 o -3 1 0 80.71 73.59 1.85 o -2 1 0 970.90 1057.32 11.24 o -1 1 0 1186.17 1308.91 23.24 o 0 1 0 1898.09 1852.42 20.23 o 1 1 0 3129.67 3163.25 43.06 o 2 1 0 5195.41 5173.84 64.79 o 3 1 0 728.13 675.87 9.54 o 4 1 0 4739.89 4774.74 52.67 o 5 1 0 297.09 311.68 5.68 o 6 1 0 119.20 120.81 4.01 o 7 1 0 73.21 84.24 3.93 o 8 1 0 68.57 73.83 4.28 o -9 2 0 79.03 84.71 5.82 o -8 2 0 296.86 302.18 10.83 o -7 2 0 146.69 144.81 4.85 o -6 2 0 20.26 25.21 2.38 o -5 2 0 976.70 979.81 11.79 o -4 2 0 60.24 62.78 2.76 o -3 2 0 3.73 4.29 0.85 o -2 2 0 19846.82 18710.84 186.43 o -1 2 0 681.46 770.18 9.97 o 0 2 0 12490.17 10887.51 108.47 o 1 2 0 24.09 33.89 1.91 o 2 2 0 370.98 390.90 4.35 o 3 2 0 1.14 8.80 2.25 o 4 2 0 3.92 1.49 1.52 o 5 2 0 168.23 182.20 10.87 o 6 2 0 21.35 22.28 2.65 o 7 2 0 337.13 326.40 8.23 o 8 2 0 238.47 236.99 10.83 o -8 3 0 3.74 4.74 3.84 o -7 3 0 70.61 72.55 4.51 o -6 3 0 33.04 35.31 2.52 o -5 3 0 277.83 271.40 5.66 o -4 3 0 1167.30 1105.58 12.55 o -3 3 0 275.89 271.06 3.89 o -2 3 0 4861.34 5120.32 60.27 o -1 3 0 2412.84 2480.06 25.49 o 0 3 0 2584.26 2746.10 28.32 o 1 3 0 541.27 501.91 6.31 o 2 3 0 3064.65 3223.27 34.96 o 3 3 0 1507.28 1493.86 20.98 o 4 3 0 1194.61 1157.40 23.81 o 5 3 0 4.64 4.85 3.95 o 6 3 0 0.78 1.01 3.09 o 7 3 0 176.54 168.78 11.40 o -9 4 0 106.46 111.93 7.67 o -8 4 0 279.79 289.54 10.38 o -7 4 0 109.74 103.31 4.72 o -6 4 0 65.15 74.27 4.51 o -5 4 0 2031.56 2030.53 28.38 o -4 4 0 999.70 1062.28 12.27 o -3 4 0 16.49 17.49 2.63 o -2 4 0 1162.99 1216.06 26.04 o -1 4 0 2392.23 2515.80 26.18 o 0 4 0 6912.59 7090.71 73.04 o 1 4 0 79.90 117.33 2.75 o 2 4 0 740.22 805.80 9.91 o 3 4 0 441.02 446.24 11.74 o 4 4 0 251.24 258.65 7.10 o 5 4 0 363.89 360.90 8.92 o 6 4 0 74.50 80.53 5.40 o 7 4 0 18.24 17.51 4.53 o -9 5 0 84.60 78.76 7.00 o -8 5 0 24.53 22.97 3.58 o -7 5 0 255.77 256.10 7.05 o -6 5 0 40.96 44.23 3.30 o -5 5 0 429.52 422.53 6.32 o -4 5 0 2664.36 2750.26 30.90 o -3 5 0 399.89 401.89 7.06 o -2 5 0 419.22 425.80 5.87 o -1 5 0 2094.63 2279.27 24.32 o 0 5 0 2204.92 2355.30 25.27 o 1 5 0 1276.93 1335.76 15.39 o 2 5 0 323.18 325.96 7.58 o 3 5 0 460.70 432.98 11.51 o 4 5 0 478.76 464.76 12.19 o 5 5 0 140.08 127.88 6.22 o 6 5 0 15.41 17.33 4.33 o -9 6 0 97.95 91.85 9.48 o -8 6 0 162.92 167.44 6.29 o -7 6 0 323.36 309.40 9.93 o -6 6 0 200.00 194.97 8.35 o -5 6 0 1043.38 1036.04 12.83 o -4 6 0 214.61 218.72 4.18 o -3 6 0 385.84 400.29 5.97 o -2 6 0 1021.43 1038.37 12.35 o -1 6 0 844.98 797.49 10.20 o 0 6 0 2508.64 2568.89 33.08 o 1 6 0 31.51 37.73 3.27 o 2 6 0 9.75 6.78 2.95 o 3 6 0 8.45 5.72 4.63 o 4 6 0 493.46 441.20 10.60 o 5 6 0 28.21 39.33 4.55 o 6 6 0 34.80 31.79 5.08 o -9 7 0 1.28 4.06 5.87 o -8 7 0 125.60 117.58 9.70 o -7 7 0 46.24 46.71 6.77 o -6 7 0 11.18 10.61 4.96 o -5 7 0 661.18 638.92 13.52 o -4 7 0 1221.68 1191.24 18.01 o -3 7 0 1182.22 1177.67 14.06 o -2 7 0 876.04 863.36 11.01 o -1 7 0 494.72 482.90 7.83 o 0 7 0 618.95 630.71 9.15 o 1 7 0 276.05 269.90 7.34 o 2 7 0 95.73 109.67 5.50 o 3 7 0 662.02 634.03 15.35 o 4 7 0 197.48 193.94 7.65 o 5 7 0 1.59 -5.86 3.90 o -9 8 0 367.53 322.94 15.57 o -8 8 0 336.24 331.52 14.89 o -7 8 0 122.10 136.53 9.93 o -6 8 0 237.16 241.70 11.28 o -5 8 0 157.52 160.91 9.03 o -4 8 0 606.12 612.73 11.34 o -3 8 0 88.57 88.39 4.55 o -2 8 0 169.71 172.76 5.66 o -1 8 0 836.72 849.01 11.46 o 0 8 0 418.96 398.28 17.49 o 1 8 0 10.33 10.42 4.63 o 2 8 0 2.88 5.13 3.66 o 3 8 0 37.23 35.57 5.75 o 4 8 0 169.40 143.92 7.41 o -7 9 0 62.95 59.35 8.12 o -6 9 0 41.51 42.43 7.00 o -5 9 0 1801.49 1757.55 38.82 o -4 9 0 2045.48 2084.52 29.95 o -3 9 0 824.56 841.00 14.75 o -2 9 0 516.46 566.91 11.33 o -1 9 0 55.06 58.90 6.32 o 0 9 0 309.61 346.41 13.09 o 1 9 0 73.50 76.05 7.67 o 2 9 0 33.07 33.17 6.54 o 3 9 0 219.74 197.69 11.28 o -7 10 0 20.07 6.54 6.32 o -6 10 0 1.95 -0.90 5.64 o -5 10 0 10.87 8.58 5.19 o -4 10 0 147.34 160.84 6.45 o -3 10 0 68.95 71.28 5.75 o -2 10 0 279.67 290.38 8.21 o -1 10 0 1487.50 1554.22 34.75 o 0 10 0 283.88 317.52 13.31 o 1 10 0 64.73 73.80 8.12 o 2 10 0 110.35 109.45 9.70 o -6 11 0 239.98 234.02 13.09 o -5 11 0 1008.38 1046.90 27.53 o -4 11 0 229.76 221.39 11.06 o -3 11 0 5.24 1.41 3.57 o -2 11 0 111.42 114.19 9.48 o -1 11 0 3.79 0.23 6.09 o 0 11 0 297.78 287.06 13.77 o 2 -12 1 202.42 227.71 12.19 o 4 -12 1 69.21 78.76 8.58 o 5 -12 1 19.18 15.57 6.77 o 0 -11 1 1.60 1.81 5.64 o 1 -11 1 7.51 -3.39 5.87 o 2 -11 1 9.25 -2.93 5.19 o 3 -11 1 785.74 837.48 22.57 o 4 -11 1 599.27 630.31 19.41 o 5 -11 1 16.65 21.66 5.64 o 6 -11 1 71.40 80.79 9.03 o -2 -10 1 20.88 18.05 6.32 o -1 -10 1 574.95 592.62 18.51 o 0 -10 1 734.65 715.39 20.31 o 1 -10 1 16.40 26.18 5.87 o 2 -10 1 342.53 341.09 8.62 o 3 -10 1 406.75 433.98 10.05 o 4 -10 1 2.65 6.32 4.51 o 5 -10 1 2.40 -2.93 4.06 o 6 -10 1 13.89 13.99 5.87 o -3 -9 1 76.00 76.91 5.90 o -2 -9 1 520.28 520.98 12.05 o -1 -9 1 506.00 489.35 11.25 o 0 -9 1 94.70 103.02 5.66 o 1 -9 1 493.07 490.18 10.28 o 2 -9 1 537.03 542.38 10.77 o 3 -9 1 1021.21 1033.54 16.81 o 4 -9 1 256.10 286.38 11.51 o 5 -9 1 7.63 -6.77 4.51 o 6 -9 1 244.87 250.50 12.19 o 8 -9 1 31.70 32.27 6.77 o -4 -8 1 69.44 77.89 6.06 o -3 -8 1 38.96 44.90 4.79 o -2 -8 1 160.68 153.64 6.88 o -1 -8 1 994.81 982.21 16.83 o 0 -8 1 1443.42 1486.99 22.50 o 1 -8 1 806.47 781.11 12.17 o 2 -8 1 2507.37 2481.41 36.14 o 3 -8 1 492.20 513.02 11.82 o 4 -8 1 60.34 60.67 2.95 o 5 -8 1 41.41 43.56 3.38 o 6 -8 1 100.29 90.95 8.12 o 7 -8 1 433.18 424.04 15.80 o 8 -8 1 72.81 78.99 8.80 o 9 -8 1 2.96 -2.26 6.32 o -5 -7 1 182.45 158.10 8.24 o -4 -7 1 100.28 118.61 6.17 o -3 -7 1 95.74 93.48 5.49 o -2 -7 1 368.32 362.80 11.51 o -1 -7 1 21.60 20.58 3.19 o 0 -7 1 1395.54 1428.38 17.06 o 1 -7 1 764.45 806.40 14.99 o 2 -7 1 520.61 512.65 7.55 o 3 -7 1 1496.15 1484.51 17.07 o 4 -7 1 648.81 634.28 8.69 o 5 -7 1 293.43 291.13 11.74 o 6 -7 1 1274.83 1259.32 19.57 o 7 -7 1 146.96 146.90 5.67 o 8 -7 1 67.81 77.93 8.69 o 9 -7 1 51.57 54.16 8.12 o -6 -6 1 158.60 157.60 7.80 o -5 -6 1 151.67 137.44 8.12 o -4 -6 1 24.81 21.50 3.50 o -3 -6 1 10.52 7.32 3.02 o -2 -6 1 302.84 290.54 7.49 o -1 -6 1 2275.84 2202.47 30.31 o 0 -6 1 2532.59 2539.64 27.53 o 1 -6 1 503.79 518.87 7.38 o 2 -6 1 1254.70 1261.54 15.91 o 3 -6 1 83.30 86.05 2.75 o 4 -6 1 1023.07 1039.76 12.43 o 5 -6 1 151.63 166.49 5.20 o 6 -6 1 105.11 105.84 5.87 o 7 -6 1 556.54 540.94 11.85 o 8 -6 1 163.39 164.01 6.29 o 9 -6 1 23.22 21.63 3.79 o -6 -5 1 4.01 4.15 5.30 o -5 -5 1 412.42 388.41 9.72 o -4 -5 1 200.39 206.80 6.62 o -3 -5 1 276.02 291.91 7.41 o -2 -5 1 1389.97 1392.14 35.77 o -1 -5 1 54.13 67.14 2.51 o 0 -5 1 672.71 687.57 14.24 o 1 -5 1 169.03 170.63 3.47 o 2 -5 1 724.01 745.43 14.95 o 3 -5 1 2332.72 2427.92 34.97 o 4 -5 1 1516.92 1570.12 25.24 o 5 -5 1 375.82 408.21 6.15 o 6 -5 1 485.35 469.82 16.47 o 7 -5 1 27.01 30.89 3.30 o 8 -5 1 135.50 145.08 5.91 o 9 -5 1 74.22 77.86 7.00 o -7 -4 1 126.31 115.51 11.74 o -6 -4 1 264.03 267.45 8.28 o -5 -4 1 44.57 40.47 8.01 o -4 -4 1 110.71 112.32 5.01 o -3 -4 1 29.15 34.01 3.02 o -2 -4 1 1206.96 1184.25 14.82 o -1 -4 1 4897.37 5038.75 56.84 o 0 -4 1 2014.30 2022.37 21.54 o 1 -4 1 65.69 51.55 2.32 o 2 -4 1 1067.65 1118.04 15.07 o 3 -4 1 362.71 408.71 7.98 o 4 -4 1 89.28 81.73 2.36 o 5 -4 1 5.67 5.84 1.45 o 6 -4 1 375.58 374.82 8.69 o 7 -4 1 621.68 598.17 11.41 o 8 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12.44 o 7 0 1 324.26 329.06 6.65 o 8 0 1 52.10 50.66 4.85 o -9 1 1 40.36 41.91 6.43 o -8 1 1 85.03 86.24 4.20 o -7 1 1 1.42 5.52 2.11 o -6 1 1 1298.20 1345.47 27.08 o -5 1 1 1129.00 1114.95 14.49 o -4 1 1 625.53 577.40 10.40 o -3 1 1 4516.12 4632.69 46.77 o -2 1 1 24244.23 21746.69 394.74 o -1 1 1 341.58 365.13 5.75 o 0 1 1 175.72 192.95 1.99 o 1 1 1 27.42 32.65 1.19 o 2 1 1 3331.03 3267.54 33.31 o 3 1 1 1108.18 1067.10 12.05 o 4 1 1 176.56 160.89 3.35 o 5 1 1 200.79 197.59 4.45 o 6 1 1 7.99 7.86 2.34 o 7 1 1 110.97 138.58 5.63 o 8 1 1 160.12 171.23 7.25 o -9 2 1 83.55 90.16 5.72 o -8 2 1 19.52 28.61 3.84 o -7 2 1 92.16 101.56 4.31 o -6 2 1 687.27 660.37 9.10 o -5 2 1 731.25 725.36 9.23 o -4 2 1 6535.58 6519.65 80.55 o -3 2 1 653.53 653.52 7.66 o -2 2 1 6793.06 6660.49 127.38 o -1 2 1 6226.74 6179.14 125.87 o 0 2 1 1231.73 1272.65 13.42 o 1 2 1 1617.00 1642.29 14.70 o 2 2 1 2272.14 2507.23 22.20 o 3 2 1 5.32 9.54 1.16 o 4 2 1 150.33 137.77 3.64 o 5 2 1 69.49 66.45 3.32 o 6 2 1 921.97 929.46 12.75 o 7 2 1 44.86 50.89 3.68 o 8 2 1 38.14 32.82 4.87 o -9 3 1 0.49 -4.96 3.31 o -8 3 1 30.98 29.56 4.96 o -7 3 1 27.37 31.75 2.40 o -6 3 1 449.88 441.80 6.81 o -5 3 1 1273.65 1236.41 14.25 o -4 3 1 5751.09 6013.72 64.53 o -3 3 1 312.60 309.29 5.56 o -2 3 1 521.47 537.23 6.37 o -1 3 1 2240.50 2287.62 23.66 o 0 3 1 3708.87 3742.26 38.13 o 1 3 1 855.96 902.64 10.37 o 2 3 1 2054.14 1873.05 20.18 o 3 3 1 670.56 649.46 8.70 o 4 3 1 70.59 66.94 3.20 o 5 3 1 653.94 609.59 9.28 o 6 3 1 0.75 -0.88 2.39 o 7 3 1 299.06 308.58 10.27 o -8 4 1 84.29 85.98 6.32 o -7 4 1 201.92 201.05 5.34 o -6 4 1 2.76 2.57 2.21 o -5 4 1 60.21 59.79 2.53 o -4 4 1 129.82 128.50 2.88 o -3 4 1 766.44 870.94 35.60 o -2 4 1 4558.32 4517.50 62.54 o -1 4 1 828.24 834.86 9.72 o 0 4 1 1324.06 1518.91 16.68 o 1 4 1 1646.06 1743.27 19.10 o 2 4 1 32.77 39.64 2.08 o 3 4 1 509.78 489.36 9.57 o 4 4 1 473.24 454.02 10.72 o 5 4 1 5.61 -1.26 3.02 o 6 4 1 947.35 888.39 16.43 o 7 4 1 228.84 231.40 8.44 o -8 5 1 0.47 -0.59 3.61 o -7 5 1 5.18 2.99 2.49 o -6 5 1 2594.37 2541.73 27.74 o -5 5 1 281.72 269.28 4.80 o -4 5 1 767.77 763.05 9.51 o -3 5 1 1210.58 1222.52 15.27 o -2 5 1 15.02 23.58 1.48 o -1 5 1 1929.50 2068.45 22.28 o 0 5 1 38.17 30.36 3.39 o 1 5 1 33.99 35.51 2.87 o 2 5 1 1331.49 1358.51 22.00 o 3 5 1 1004.96 952.39 15.80 o 4 5 1 5.42 6.30 2.98 o 5 5 1 19.75 25.12 4.14 o 6 5 1 37.40 38.83 8.58 o -7 6 1 490.57 468.73 15.80 o -6 6 1 249.46 271.99 6.94 o -5 6 1 496.02 501.17 11.18 o -4 6 1 268.82 268.18 4.68 o -3 6 1 122.61 114.32 2.91 o -2 6 1 4618.80 4770.67 49.02 o -1 6 1 1166.65 1197.53 18.06 o 0 6 1 23.57 25.05 2.09 o 1 6 1 428.68 412.63 6.79 o 2 6 1 14.34 13.88 3.50 o 3 6 1 4.77 7.51 3.18 o 4 6 1 242.46 225.59 7.81 o 5 6 1 137.41 133.57 7.79 o -9 7 1 2.48 -4.29 5.87 o -8 7 1 24.22 14.67 6.32 o -7 7 1 25.60 11.74 5.64 o -6 7 1 1139.49 1123.41 27.76 o -5 7 1 829.75 838.62 14.07 o -4 7 1 259.62 259.32 6.71 o -3 7 1 201.22 188.32 5.49 o -2 7 1 24.66 34.51 7.45 o -1 7 1 697.92 717.62 9.81 o 0 7 1 170.80 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