#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/67/2226762.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_2226762_Fobs loop_ _publ_author_name 'Choi, Hong Dae' 'Seo, Pil Ja' 'Son, Byeng Wha' 'Lee, Uk' _publ_section_title ; 3-Ethylsulfinyl-2-(4-iodophenyl)-5-methyl-1-benzofuran ; _journal_coeditor_code BG2357 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1985 _journal_volume 66 _journal_year 2010 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 92.634 _cell_angle_gamma 90.000 _cell_length_a 10.1034 _cell_length_b 13.1942 _cell_length_c 11.9933 _exptl_crystal_F_000 808.00 _reflns_d_resolution_high 0.7689 _[local]_cod_data_source_file bg2357Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1024 IN P2(1)/N' _shelx_refln_list_code 4 _shelx_f_calc_maximum 280.73 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 2 0 0 53275.87 45170.09 1339.84 o 4 0 0 3194.40 2551.08 53.57 o 6 0 0 17258.13 18158.87 354.72 o 8 0 0 3344.74 3240.90 79.75 o 10 0 0 396.76 405.13 20.49 o 12 0 0 530.08 564.46 36.83 o 1 1 0 14906.22 13724.87 217.84 o 2 1 0 32273.85 29087.62 545.27 o 3 1 0 78808.87 63716.38 2587.93 o 4 1 0 1648.42 1816.44 27.26 o 5 1 0 9169.19 9167.72 117.46 o 6 1 0 62.71 92.68 4.38 o 7 1 0 71.32 65.38 3.54 o 8 1 0 242.44 234.63 8.58 o 9 1 0 1394.83 1402.44 29.97 o 10 1 0 348.44 336.62 13.06 o 11 1 0 238.19 244.17 12.47 o 12 1 0 4.76 6.05 6.85 o 13 1 0 61.05 65.60 11.12 o 0 2 0 1728.56 2147.41 38.41 o 1 2 0 616.00 788.66 11.35 o 2 2 0 8126.84 8788.95 208.32 o 3 2 0 701.28 855.17 15.12 o 4 2 0 5.27 56.24 4.26 o 5 2 0 7403.74 7800.67 115.12 o 6 2 0 966.90 1117.86 17.58 o 7 2 0 3588.42 3706.88 58.82 o 8 2 0 210.45 235.75 13.56 o 9 2 0 3.49 20.01 5.02 o 10 2 0 204.54 188.12 12.47 o 11 2 0 112.78 122.96 8.88 o 12 2 0 1.07 -3.51 6.85 o 13 2 0 138.61 130.77 14.18 o 1 3 0 48875.03 43511.85 695.09 o 2 3 0 35.59 72.45 3.00 o 3 3 0 29642.67 28338.41 426.77 o 4 3 0 142.24 88.90 4.13 o 5 3 0 17648.29 18566.57 267.81 o 6 3 0 362.93 356.83 9.80 o 7 3 0 2223.19 2091.16 36.46 o 8 3 0 1165.78 1186.07 24.14 o 9 3 0 65.48 61.43 5.69 o 10 3 0 985.87 972.01 34.67 o 11 3 0 382.54 365.20 17.48 o 12 3 0 44.67 37.84 9.15 o 0 4 0 53200.60 49455.84 2643.18 o 1 4 0 1237.00 1423.54 18.19 o 2 4 0 47329.67 42638.79 756.65 o 3 4 0 13.13 27.96 3.20 o 4 4 0 25477.55 24506.07 435.30 o 5 4 0 11.50 5.21 2.18 o 6 4 0 6878.60 6988.83 105.58 o 7 4 0 1.38 4.14 2.85 o 8 4 0 3273.26 3223.30 53.84 o 9 4 0 241.34 237.24 11.32 o 10 4 0 401.93 425.14 17.77 o 11 4 0 150.06 135.77 11.59 o 12 4 0 3.15 8.91 7.70 o 1 5 0 15811.66 16281.19 334.62 o 2 5 0 97.02 166.00 4.67 o 3 5 0 6104.10 6086.06 73.77 o 4 5 0 413.44 472.44 8.97 o 5 5 0 3471.26 3306.73 52.98 o 6 5 0 1060.21 1151.14 33.27 o 7 5 0 263.27 236.18 10.05 o 8 5 0 280.53 266.01 11.89 o 9 5 0 351.24 357.52 14.39 o 10 5 0 234.64 223.74 10.57 o 11 5 0 414.12 400.67 18.72 o 12 5 0 162.65 147.11 13.82 o 0 6 0 1.06 8.17 11.38 o 1 6 0 488.45 502.98 11.71 o 2 6 0 2593.53 2967.26 41.95 o 3 6 0 1087.93 1216.06 17.92 o 4 6 0 2387.92 2697.43 37.80 o 5 6 0 1253.47 1320.31 20.65 o 6 6 0 351.51 327.20 10.84 o 7 6 0 743.49 751.33 17.79 o 8 6 0 167.07 158.88 11.35 o 9 6 0 371.86 354.59 12.92 o 10 6 0 82.07 79.03 7.21 o 11 6 0 88.16 58.25 14.06 o 12 6 0 4.69 -5.36 9.37 o 1 7 0 23694.74 24080.41 315.05 o 2 7 0 1823.10 1887.18 28.67 o 3 7 0 10499.92 11095.01 187.65 o 4 7 0 361.42 332.36 8.71 o 5 7 0 4905.07 4931.36 76.40 o 6 7 0 580.29 542.76 14.12 o 7 7 0 2219.52 2204.41 39.79 o 8 7 0 216.98 203.38 11.62 o 9 7 0 301.32 334.62 15.61 o 10 7 0 14.31 16.04 6.30 o 11 7 0 197.08 183.47 22.10 o 0 8 0 23791.74 24059.47 492.90 o 1 8 0 40.92 61.68 3.69 o 2 8 0 16070.10 15984.38 207.65 o 3 8 0 29.58 51.32 4.00 o 4 8 0 6578.16 6395.85 87.27 o 5 8 0 124.90 96.63 7.12 o 6 8 0 2322.60 2233.24 47.03 o 7 8 0 34.76 42.97 8.18 o 8 8 0 535.32 539.95 19.34 o 9 8 0 1.07 -4.77 4.77 o 10 8 0 386.11 440.47 22.77 o 11 8 0 71.30 77.26 10.46 o 1 9 0 3184.56 2926.20 52.91 o 2 9 0 255.76 282.20 9.00 o 3 9 0 2613.04 2632.63 42.84 o 4 9 0 985.36 1040.07 19.30 o 5 9 0 552.87 464.62 15.97 o 6 9 0 116.21 131.22 9.07 o 7 9 0 178.96 157.36 11.36 o 8 9 0 47.09 50.47 7.31 o 9 9 0 203.07 211.09 13.67 o 10 9 0 79.02 66.66 9.91 o 11 9 0 4.94 -2.99 6.10 o 0 10 0 1003.05 984.35 30.32 o 1 10 0 110.81 91.24 6.04 o 2 10 0 1331.93 1323.54 31.41 o 3 10 0 531.04 496.25 11.90 o 4 10 0 127.88 128.32 6.34 o 5 10 0 456.75 454.81 15.98 o 6 10 0 35.99 40.45 6.71 o 7 10 0 506.85 526.59 19.01 o 8 10 0 350.79 308.20 16.21 o 9 10 0 271.04 276.52 16.80 o 10 10 0 47.56 50.09 9.81 o 1 11 0 5652.03 5576.72 88.79 o 2 11 0 33.28 46.14 5.08 o 3 11 0 4248.13 4272.40 70.71 o 4 11 0 385.29 406.92 13.65 o 5 11 0 1930.19 1983.98 44.10 o 6 11 0 553.88 506.27 18.32 o 7 11 0 810.75 788.88 24.67 o 8 11 0 135.70 132.19 11.90 o 9 11 0 158.09 150.56 13.16 o 10 11 0 73.95 79.12 11.06 o 0 12 0 3733.70 3764.08 184.47 o 1 12 0 294.64 271.73 11.07 o 2 12 0 4890.24 4908.11 80.41 o 3 12 0 11.01 11.68 4.13 o 4 12 0 3115.53 3030.49 66.80 o 5 12 0 15.92 22.99 7.30 o 6 12 0 1092.36 1011.18 36.75 o 7 12 0 69.98 52.87 7.42 o 8 12 0 201.05 196.90 14.91 o 9 12 0 6.70 5.98 10.04 o 1 13 0 1439.32 1487.99 31.81 o 2 13 0 48.87 51.56 5.66 o 3 13 0 559.58 557.44 16.97 o 4 13 0 0.59 -1.66 4.97 o 5 13 0 133.30 106.09 10.87 o 6 13 0 199.87 239.46 17.82 o 7 13 0 24.19 17.41 10.04 o 8 13 0 323.91 301.98 26.11 o 0 14 0 31.81 46.32 12.72 o 1 14 0 3.57 5.03 4.10 o 2 14 0 166.53 167.28 9.90 o 3 14 0 516.53 516.63 21.69 o 4 14 0 303.83 272.81 16.23 o 5 14 0 492.84 444.60 29.46 o 6 14 0 193.89 152.66 18.75 o 7 14 0 22.82 33.48 12.05 o 1 15 0 2279.95 2319.12 46.11 o 2 15 0 310.12 318.98 13.78 o 3 15 0 994.15 966.21 45.53 o 4 15 0 160.23 152.00 18.08 o 5 15 0 490.62 518.26 33.48 o 6 15 0 165.16 169.40 20.09 o 0 16 0 1286.73 1377.33 56.24 o 1 16 0 34.35 40.02 7.53 o 2 16 0 2024.08 2167.44 80.35 o 3 16 0 5.81 -7.37 8.03 o 4 16 0 794.91 836.31 44.19 o 1 17 0 415.77 482.92 22.01 o -13 0 1 40.01 30.80 12.05 o -11 0 1 63.77 41.95 8.67 o -9 0 1 266.10 216.63 14.18 o -7 0 1 10.33 15.76 3.04 o -5 0 1 574.82 617.65 16.25 o -3 0 1 10948.92 11684.45 228.42 o -1 0 1 111.19 105.12 2.65 o 1 0 1 3721.10 4519.69 130.57 o 3 0 1 4745.79 5306.29 105.27 o 5 0 1 6895.69 7406.28 147.21 o 7 0 1 6067.54 6083.21 105.95 o 9 0 1 4155.88 4005.41 97.73 o 11 0 1 2340.59 2377.89 94.08 o 13 0 1 669.79 718.46 45.53 o -13 1 1 348.69 381.89 31.14 o -12 1 1 77.37 73.64 10.86 o -11 1 1 299.17 316.48 15.65 o -10 1 1 85.01 73.75 6.93 o -9 1 1 1996.17 1990.21 38.97 o -8 1 1 209.31 275.93 9.29 o -7 1 1 6871.05 6956.85 128.68 o -6 1 1 976.46 1145.76 21.26 o -5 1 1 10699.56 11014.33 140.52 o -4 1 1 612.70 724.78 12.00 o -3 1 1 6535.99 6602.97 84.22 o -2 1 1 5.16 18.21 1.93 o -1 1 1 719.49 704.00 11.19 o 0 1 1 3697.73 3956.54 49.63 o 1 1 1 8396.21 8154.15 99.76 o 2 1 1 748.73 742.45 11.40 o 3 1 1 20055.19 19351.03 750.55 o 4 1 1 115.49 69.62 3.16 o 5 1 1 11971.04 12155.12 155.15 o 6 1 1 4417.79 4342.24 58.18 o 7 1 1 2557.22 2589.84 42.74 o 8 1 1 3154.02 3023.72 49.84 o 9 1 1 1278.86 1277.32 28.07 o 10 1 1 1019.82 1044.86 28.41 o 11 1 1 640.49 640.26 32.96 o 12 1 1 846.81 775.59 56.58 o 13 1 1 28.74 35.09 9.22 o -13 2 1 117.35 87.92 12.31 o -12 2 1 1217.03 1232.26 43.52 o -11 2 1 24.14 25.16 5.63 o -10 2 1 3809.33 3830.60 117.56 o -9 2 1 627.99 672.95 31.25 o -8 2 1 8286.67 8083.38 121.32 o -7 2 1 6.53 10.53 3.11 o -6 2 1 4332.71 4016.02 89.64 o -5 2 1 828.66 945.51 14.91 o -4 2 1 11328.09 11535.22 146.06 o -3 2 1 113.00 136.21 2.89 o -2 2 1 31729.55 28474.90 329.78 o -1 2 1 8319.58 8738.54 86.46 o 0 2 1 24876.31 21826.03 283.88 o 1 2 1 110.73 156.49 2.77 o 2 2 1 11535.98 11444.65 139.04 o 3 2 1 5811.27 6639.96 97.20 o 4 2 1 13510.10 13381.92 193.04 o 5 2 1 1896.66 2004.39 33.17 o 6 2 1 18850.66 18986.11 274.72 o 7 2 1 784.54 864.00 18.21 o 8 2 1 4905.81 4945.83 77.63 o 9 2 1 121.72 117.79 8.94 o 10 2 1 991.69 1048.64 25.67 o 11 2 1 3.80 7.58 5.02 o 12 2 1 369.25 376.89 21.54 o -12 3 1 348.68 315.98 19.34 o -11 3 1 2264.51 2222.68 52.08 o -10 3 1 2.74 3.21 5.38 o -9 3 1 1286.44 1322.68 27.04 o -8 3 1 362.38 408.02 12.23 o -7 3 1 1373.73 1321.38 25.20 o -6 3 1 16.16 23.72 4.65 o -5 3 1 6922.14 7311.38 94.76 o -4 3 1 161.48 180.94 3.75 o -3 3 1 3941.53 4066.71 57.88 o -2 3 1 140.14 136.97 3.29 o -1 3 1 2775.49 2809.67 30.74 o 0 3 1 137.51 161.35 3.04 o 1 3 1 42611.29 37239.67 436.37 o 2 3 1 11345.24 12374.54 137.49 o 3 3 1 8947.19 9042.26 132.46 o 4 3 1 669.06 739.31 14.62 o 5 3 1 1952.93 1612.02 29.28 o 6 3 1 393.38 424.71 16.33 o 7 3 1 3163.64 3220.56 52.61 o 8 3 1 5390.58 5443.81 85.25 o 9 3 1 2244.12 2256.84 40.66 o 10 3 1 2055.58 2009.50 51.15 o 11 3 1 464.41 470.78 19.69 o 12 3 1 154.47 168.07 14.65 o -12 4 1 96.42 78.80 11.53 o -11 4 1 12.08 1.19 6.15 o -10 4 1 47.61 57.75 8.15 o -9 4 1 132.54 144.90 10.15 o -8 4 1 132.31 150.57 12.29 o -7 4 1 285.28 318.60 10.20 o -6 4 1 118.17 110.94 8.16 o -5 4 1 55.85 105.12 3.99 o -4 4 1 102.38 49.58 4.48 o -3 4 1 46.58 32.38 2.30 o -2 4 1 58.72 59.04 2.41 o -1 4 1 37.30 78.61 3.58 o 0 4 1 1598.96 1844.14 18.53 o 1 4 1 461.23 509.27 10.23 o 2 4 1 98.59 99.66 5.27 o 3 4 1 2867.37 3268.60 43.87 o 4 4 1 170.81 159.43 10.59 o 5 4 1 7215.36 7695.89 114.75 o 6 4 1 10.20 17.51 3.92 o 7 4 1 1999.00 1973.40 35.30 o 8 4 1 336.07 319.30 11.29 o 9 4 1 1214.04 1221.61 26.09 o 10 4 1 2.05 13.66 10.48 o 11 4 1 3432.60 3305.55 131.04 o 12 4 1 0.14 -3.68 5.68 o -12 5 1 0.39 3.12 6.27 o -11 5 1 1483.05 1505.67 46.12 o -10 5 1 84.64 80.63 6.74 o -9 5 1 2127.55 2054.03 38.69 o -8 5 1 71.80 87.75 6.29 o -7 5 1 2025.19 2000.75 35.83 o -6 5 1 297.32 279.29 9.33 o -5 5 1 5054.52 4938.00 65.95 o -4 5 1 128.17 106.49 3.99 o -3 5 1 6592.70 6267.64 76.07 o -2 5 1 233.44 301.83 5.73 o -1 5 1 5333.05 5531.78 79.95 o 0 5 1 2720.12 3080.58 35.26 o 1 5 1 17044.64 17866.30 275.65 o 2 5 1 68.38 85.14 2.76 o 3 5 1 13714.27 13910.34 164.61 o 4 5 1 40.22 44.85 4.83 o 5 5 1 2924.39 2888.59 47.17 o 6 5 1 578.41 645.99 16.24 o 7 5 1 2550.55 2651.74 50.02 o 8 5 1 3184.73 3100.72 52.80 o 9 5 1 2407.79 2423.99 44.26 o 10 5 1 696.88 642.06 22.83 o 11 5 1 1021.08 953.33 30.17 o 12 5 1 247.60 218.17 19.08 o -12 6 1 1186.02 1114.86 57.58 o -11 6 1 17.82 28.79 11.38 o -10 6 1 1260.63 1234.00 27.71 o -9 6 1 37.58 38.33 5.32 o -8 6 1 5870.32 5784.06 91.16 o -7 6 1 15.09 12.66 3.43 o -6 6 1 7066.22 7084.44 107.66 o -5 6 1 237.33 259.43 6.76 o -4 6 1 3863.61 3822.52 51.92 o -3 6 1 189.12 221.79 7.31 o -2 6 1 10704.89 11229.55 146.71 o -1 6 1 418.52 515.93 10.56 o 0 6 1 15321.90 15813.25 209.66 o 1 6 1 855.34 1021.47 17.89 o 2 6 1 9536.81 8993.74 136.08 o 3 6 1 3823.17 4126.42 53.07 o 4 6 1 15575.35 15526.11 197.38 o 5 6 1 107.75 100.26 6.42 o 6 6 1 10846.62 10845.88 160.73 o 7 6 1 38.08 32.38 4.36 o 8 6 1 3511.10 3472.92 58.78 o 9 6 1 25.04 30.80 5.28 o 10 6 1 920.44 1002.53 24.50 o 11 6 1 16.78 2.68 8.70 o 12 6 1 98.53 116.51 19.42 o -11 7 1 972.15 953.74 32.89 o -10 7 1 22.77 33.64 7.20 o -9 7 1 1843.23 1787.42 47.42 o -8 7 1 6.61 3.76 4.18 o -7 7 1 398.75 365.00 11.96 o -6 7 1 355.97 366.74 11.10 o -5 7 1 2659.39 2834.66 59.09 o -4 7 1 52.23 71.00 3.50 o -3 7 1 6107.70 6646.59 81.43 o -2 7 1 27.71 29.50 2.59 o -1 7 1 311.56 274.75 6.84 o 0 7 1 640.98 759.40 13.96 o 1 7 1 2447.88 2125.78 42.44 o 2 7 1 222.32 275.52 8.07 o 3 7 1 5780.23 5626.83 74.39 o 4 7 1 348.78 311.80 7.32 o 5 7 1 5565.29 5561.06 85.37 o 6 7 1 2445.91 2515.41 43.54 o 7 7 1 2280.87 2133.98 38.91 o 8 7 1 1265.95 1358.27 33.92 o 9 7 1 266.70 272.35 14.14 o 10 7 1 1307.58 1367.91 42.60 o 11 7 1 86.21 99.10 17.41 o -11 8 1 135.84 118.86 12.20 o -10 8 1 368.29 390.86 30.13 o -9 8 1 96.42 88.22 12.35 o -8 8 1 82.60 74.85 10.94 o -7 8 1 426.40 428.07 21.89 o -6 8 1 3.48 -3.80 3.80 o -5 8 1 10.76 8.96 3.92 o -4 8 1 1796.50 1797.54 28.88 o -3 8 1 67.93 63.73 3.90 o -2 8 1 421.68 372.44 9.11 o -1 8 1 2.25 6.68 1.94 o 0 8 1 133.36 177.22 7.02 o 1 8 1 578.82 593.34 11.80 o 2 8 1 362.52 377.16 12.20 o 3 8 1 161.98 168.18 7.91 o 4 8 1 1040.51 1172.97 20.50 o 5 8 1 710.38 831.92 23.76 o 6 8 1 187.49 253.80 13.44 o 7 8 1 2761.58 2747.06 57.12 o 8 8 1 147.56 139.92 10.38 o 9 8 1 2030.49 2024.26 47.32 o 10 8 1 15.25 11.57 6.58 o 11 8 1 877.00 1004.32 34.99 o -11 9 1 306.07 361.67 19.73 o -10 9 1 0.27 0.00 6.70 o -9 9 1 1323.81 1279.65 34.57 o -8 9 1 28.84 26.55 6.02 o -7 9 1 4218.96 4251.87 82.49 o -6 9 1 283.94 291.52 16.97 o -5 9 1 1300.42 1282.21 30.53 o -4 9 1 239.24 225.94 8.20 o -3 9 1 1725.15 1654.61 27.17 o -2 9 1 1216.17 1380.85 23.14 o -1 9 1 7492.94 7726.84 156.20 o 0 9 1 1073.60 1144.21 23.12 o 1 9 1 2773.32 2788.54 41.07 o 2 9 1 318.38 360.13 9.41 o 3 9 1 5099.50 5032.48 80.07 o 4 9 1 18.93 29.72 3.31 o 5 9 1 7124.22 6863.46 123.45 o 6 9 1 13.91 23.20 5.19 o 7 9 1 2847.98 2784.48 58.41 o 8 9 1 708.38 678.85 22.68 o 9 9 1 1260.41 1277.39 39.50 o 10 9 1 681.69 685.16 27.45 o 11 9 1 288.23 300.33 18.59 o -10 10 1 1695.91 1623.85 48.04 o -9 10 1 78.55 69.77 9.47 o -8 10 1 1081.42 1045.19 29.59 o -7 10 1 0.61 6.21 4.69 o -6 10 1 2541.90 2550.97 53.66 o -5 10 1 1015.76 1018.64 26.58 o -4 10 1 3272.71 3316.02 83.89 o -3 10 1 1.12 3.26 2.44 o -2 10 1 1261.53 1253.18 27.89 o -1 10 1 206.73 180.00 12.34 o 0 10 1 5766.84 5746.71 119.65 o 1 10 1 433.87 437.41 13.98 o 2 10 1 9162.73 8844.65 119.03 o 3 10 1 70.37 72.99 4.65 o 4 10 1 3362.55 3035.20 109.38 o 5 10 1 44.81 42.31 5.85 o 6 10 1 3557.55 3474.30 69.34 o 7 10 1 10.49 17.07 5.36 o 8 10 1 2863.47 2777.89 60.15 o 9 10 1 138.44 165.77 13.96 o 10 10 1 430.62 463.53 23.77 o -10 11 1 72.99 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