#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2218541.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_2218541_Fobs loop_ _publ_author_name 'Choi, Hong Dae' 'Seo, Pil Ja' 'Son, Byeng Wha' 'Lee, Uk' _publ_section_title ; 2-(4-Iodophenyl)-5-methyl-3-methylsulfinyl-1-benzofuran ; _journal_coeditor_code SJ2496 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1061 _journal_volume 64 _journal_year 2008 _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 103.471 _cell_angle_gamma 90.000 _cell_length_a 9.2580 _cell_length_b 15.9390 _cell_length_c 10.2990 _exptl_crystal_F_000 776.00 _reflns_d_resolution_high 0.7828 _[local]_cod_data_source_file sj2496Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 08US IN P2(1)/N' _shelx_refln_list_code 4 _shelx_F_calc_maximum 284.58 _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 4 0 0 23857.98 24758.86 970.63 o 6 0 0 2486.87 2400.34 101.42 o 8 0 0 16565.82 14438.89 573.46 o 10 0 0 265.50 269.67 25.84 o 1 1 0 912.50 693.78 28.58 o 2 1 0 6877.31 6678.95 186.08 o 3 1 0 22134.55 22182.85 1792.68 o 4 1 0 2735.41 2790.35 80.49 o 5 1 0 4401.32 4308.36 130.23 o 6 1 0 4338.02 4416.93 127.23 o 7 1 0 5358.44 5542.20 257.14 o 8 1 0 258.11 312.46 17.68 o 9 1 0 78.14 68.68 13.51 o 10 1 0 914.22 899.21 35.75 o 11 1 0 2208.91 2223.10 73.15 o 0 2 0 6245.05 5648.34 225.72 o 1 2 0 20400.30 20078.81 453.35 o 2 2 0 2169.94 1972.00 50.71 o 3 2 0 10141.88 9943.82 276.86 o 4 2 0 12.56 10.85 6.95 o 5 2 0 7511.58 7292.91 205.48 o 6 2 0 67.84 65.60 10.38 o 7 2 0 4099.86 3865.47 113.23 o 8 2 0 383.15 329.56 17.49 o 9 2 0 5270.82 5414.37 158.30 o 10 2 0 4.63 6.86 11.39 o 11 2 0 321.36 332.43 21.47 o 1 3 0 18877.14 18607.39 419.29 o 2 3 0 11320.90 10850.01 245.35 o 3 3 0 796.86 825.85 20.82 o 4 3 0 2714.10 2815.10 81.34 o 5 3 0 5.22 11.01 4.97 o 6 3 0 7906.51 7733.98 218.62 o 7 3 0 4261.13 4319.69 197.41 o 8 3 0 793.97 809.18 86.19 o 9 3 0 210.39 231.28 16.06 o 10 3 0 1183.40 1161.24 42.75 o 11 3 0 238.34 265.08 33.10 o 0 4 0 80983.28 75674.61 2500.39 o 1 4 0 689.65 585.48 14.69 o 2 4 0 223.56 188.57 6.48 o 3 4 0 1216.02 1157.28 24.58 o 4 4 0 19364.39 19059.54 1034.22 o 5 4 0 786.11 786.68 26.60 o 6 4 0 347.18 368.36 16.31 o 7 4 0 285.84 301.75 15.51 o 8 4 0 5798.10 5475.84 158.75 o 9 4 0 358.34 378.91 24.63 o 10 4 0 1329.55 1392.07 49.15 o 11 4 0 118.86 144.54 17.61 o 1 5 0 5335.70 5070.48 115.54 o 2 5 0 2597.79 2522.21 73.48 o 3 5 0 12248.67 11894.17 269.36 o 4 5 0 152.54 200.49 11.85 o 5 5 0 1209.76 1207.56 57.70 o 6 5 0 1862.29 1950.69 62.62 o 7 5 0 5080.85 4789.04 138.95 o 8 5 0 659.38 643.50 26.23 o 9 5 0 187.65 221.85 15.87 o 10 5 0 517.34 485.10 24.35 o 11 5 0 1558.08 1528.76 53.99 o 0 6 0 4922.71 5030.07 140.80 o 1 6 0 16662.70 16389.70 319.58 o 2 6 0 14.61 33.48 5.05 o 3 6 0 639.51 563.19 15.78 o 4 6 0 5448.29 5347.55 122.94 o 5 6 0 6036.08 6064.45 299.81 o 6 6 0 40.76 33.06 7.80 o 7 6 0 1188.23 1113.42 59.18 o 8 6 0 310.60 320.45 20.57 o 9 6 0 1984.09 1913.32 62.18 o 10 6 0 124.78 146.94 16.85 o 1 7 0 2336.18 2466.10 49.93 o 2 7 0 19934.44 19379.69 437.44 o 3 7 0 49.73 49.90 4.70 o 4 7 0 547.35 605.94 15.07 o 5 7 0 8.97 16.31 5.06 o 6 7 0 9289.57 9321.42 419.73 o 7 7 0 2.72 4.59 10.81 o 8 7 0 2704.06 2758.53 84.56 o 9 7 0 21.50 32.01 12.18 o 10 7 0 2884.53 2911.29 91.16 o 0 8 0 3475.59 3428.06 97.44 o 1 8 0 3685.64 3478.57 69.73 o 2 8 0 230.78 207.73 8.28 o 3 8 0 2129.36 2063.66 114.67 o 4 8 0 5894.63 5675.76 131.30 o 5 8 0 3133.10 3012.63 71.83 o 6 8 0 685.85 656.99 24.92 o 7 8 0 876.87 849.98 59.88 o 8 8 0 1508.24 1510.96 50.57 o 9 8 0 472.83 488.21 39.90 o 10 8 0 1300.95 1398.32 57.85 o 1 9 0 12731.07 12908.26 252.55 o 2 9 0 65.31 100.29 6.37 o 3 9 0 6370.37 6103.73 193.23 o 4 9 0 43.39 50.81 6.15 o 5 9 0 2050.69 2073.21 58.24 o 6 9 0 422.79 425.99 15.16 o 7 9 0 3548.25 3373.60 100.93 o 8 9 0 22.33 13.36 12.69 o 9 9 0 467.26 474.78 34.39 o 10 9 0 76.29 133.98 24.67 o 0 10 0 3282.27 3238.91 93.16 o 1 10 0 1370.31 1396.17 37.59 o 2 10 0 755.46 776.54 18.36 o 3 10 0 187.32 175.96 8.64 o 4 10 0 7910.99 7907.50 182.11 o 5 10 0 1157.38 1141.58 26.63 o 6 10 0 8.52 10.80 6.62 o 7 10 0 42.25 54.55 11.01 o 8 10 0 276.96 284.09 17.63 o 9 10 0 1423.01 1389.03 48.92 o 1 11 0 452.03 468.08 12.73 o 2 11 0 9964.57 9612.09 189.83 o 3 11 0 580.59 550.11 18.72 o 4 11 0 583.56 564.57 22.96 o 5 11 0 739.03 683.68 18.09 o 6 11 0 6072.23 5664.20 132.23 o 7 11 0 478.45 440.45 21.22 o 8 11 0 221.21 237.65 19.44 o 9 11 0 167.27 191.83 26.55 o 0 12 0 8835.03 8616.90 241.44 o 1 12 0 3319.08 3187.62 65.49 o 2 12 0 125.72 126.61 11.43 o 3 12 0 1823.30 1806.86 39.21 o 4 12 0 347.67 319.04 24.79 o 5 12 0 1530.44 1550.75 41.11 o 6 12 0 2047.77 1899.82 50.07 o 7 12 0 801.85 767.72 30.56 o 8 12 0 1417.78 1491.08 74.64 o 9 12 0 1051.75 1040.82 58.71 o 1 13 0 2292.63 2312.17 48.94 o 2 13 0 38.27 43.59 5.60 o 3 13 0 6435.93 6247.96 125.62 o 4 13 0 13.53 10.71 5.50 o 5 13 0 3625.75 3338.66 137.00 o 6 13 0 107.67 119.85 10.17 o 7 13 0 1321.06 1220.00 63.79 o 8 13 0 211.69 224.93 27.09 o 0 14 0 7603.46 7218.55 204.09 o 1 14 0 79.17 85.99 7.59 o 2 14 0 11.43 17.82 5.15 o 3 14 0 44.33 59.24 18.47 o 4 14 0 1289.26 1249.49 29.66 o 5 14 0 239.07 244.48 16.91 o 6 14 0 499.86 503.98 24.10 o 7 14 0 16.91 6.40 20.46 o 8 14 0 1848.49 1606.94 81.28 o 1 15 0 3.56 -7.42 5.03 o 2 15 0 2302.10 2289.70 66.84 o 3 15 0 598.88 566.30 16.45 o 4 15 0 241.32 246.10 13.22 o 5 15 0 131.82 151.57 11.69 o 6 15 0 1311.52 1364.52 48.52 o 7 15 0 0.41 -4.92 19.60 o 0 16 0 1413.97 1378.62 45.23 o 1 16 0 1530.93 1567.53 36.81 o 2 16 0 28.88 31.12 6.40 o 3 16 0 373.88 368.44 13.06 o 4 16 0 425.80 390.49 32.79 o 5 16 0 717.03 739.59 31.07 o 6 16 0 141.44 138.17 17.08 o 7 16 0 60.31 45.91 24.67 o 1 17 0 793.93 781.49 23.42 o 2 17 0 196.66 194.92 10.06 o 3 17 0 506.09 489.37 23.12 o 4 17 0 28.99 51.42 12.75 o 5 17 0 129.51 129.89 16.68 o 6 17 0 173.61 198.42 17.86 o 0 18 0 1720.42 1716.86 55.63 o 1 18 0 0.20 7.01 6.36 o 2 18 0 163.64 161.68 14.11 o 3 18 0 51.30 64.25 20.46 o 4 18 0 825.70 880.47 35.65 o 5 18 0 48.21 56.23 14.22 o 1 19 0 126.11 148.44 14.55 o 2 19 0 505.06 468.83 23.68 o 3 19 0 423.80 435.14 23.12 o 4 19 0 8.25 20.90 28.34 o 1 20 0 672.04 644.35 37.79 o 2 20 0 29.76 47.08 12.62 o -11 0 1 466.20 463.44 23.21 o -9 0 1 2677.05 2713.81 117.82 o -7 0 1 1047.49 991.79 47.86 o -5 0 1 19773.34 19751.44 775.29 o -3 0 1 12308.02 12829.06 503.66 o 1 0 1 1531.44 1579.95 35.85 o 3 0 1 866.32 990.85 43.41 o 5 0 1 16040.81 15778.35 621.63 o 7 0 1 5.02 15.54 10.70 o 9 0 1 4115.62 3746.98 159.90 o 11 0 1 194.74 193.00 25.45 o -11 1 1 854.77 845.67 27.48 o -10 1 1 1546.20 1526.69 52.06 o -9 1 1 50.49 46.06 11.00 o -8 1 1 706.14 668.97 29.94 o -7 1 1 3803.85 3751.98 109.56 o -6 1 1 5278.04 5015.00 143.24 o -5 1 1 4503.14 4881.87 180.31 o -4 1 1 238.01 262.32 10.76 o -3 1 1 7330.59 7334.68 204.60 o -2 1 1 11691.51 11522.49 254.29 o -1 1 1 9676.03 9272.53 352.51 o 0 1 1 93.58 95.02 4.92 o 1 1 1 2531.33 2590.50 59.76 o 2 1 1 35605.77 33186.09 753.61 o 3 1 1 8705.65 8948.09 323.66 o 4 1 1 357.31 323.71 19.25 o 5 1 1 653.12 622.99 45.67 o 6 1 1 1436.37 1251.70 40.58 o 7 1 1 1719.64 1669.19 53.25 o 8 1 1 1757.05 1894.20 60.61 o 9 1 1 10.07 -1.95 10.21 o 10 1 1 1732.11 1720.91 63.01 o 11 1 1 730.07 726.68 33.04 o -11 2 1 1.89 11.83 9.65 o -10 2 1 1228.59 1358.12 52.23 o -9 2 1 81.25 86.65 12.02 o -8 2 1 1209.55 1253.92 50.55 o -7 2 1 84.31 98.11 9.87 o -6 2 1 0.62 12.41 5.66 o -5 2 1 1359.15 1347.53 41.46 o -4 2 1 23151.04 20901.40 1269.97 o -3 2 1 13.96 36.97 3.92 o -2 2 1 463.56 488.60 12.35 o -1 2 1 3167.93 3192.49 60.98 o 0 2 1 4968.30 4724.16 94.09 o 1 2 1 259.01 265.67 5.60 o 2 2 1 5255.43 5165.49 109.61 o 3 2 1 1040.80 1115.00 34.01 o 4 2 1 33542.77 31074.11 859.88 o 5 2 1 1050.12 1017.84 33.23 o 6 2 1 2372.51 2449.48 91.89 o 7 2 1 185.35 192.47 13.39 o 8 2 1 704.62 754.02 36.97 o 9 2 1 3.95 1.49 10.34 o 10 2 1 1969.72 1940.25 115.75 o 11 2 1 172.33 260.90 20.04 o -11 3 1 489.64 511.53 26.08 o -10 3 1 1353.38 1332.18 36.83 o -9 3 1 1835.56 1676.11 55.01 o -8 3 1 659.49 624.12 55.75 o -7 3 1 2678.50 2623.66 91.78 o -6 3 1 2821.51 2814.84 82.81 o -5 3 1 3168.16 3355.08 96.80 o -4 3 1 272.82 332.37 31.19 o -3 3 1 753.08 707.68 17.35 o -2 3 1 10195.84 10121.92 247.40 o -1 3 1 35892.54 34100.00 904.72 o 0 3 1 7204.78 7538.55 117.45 o 1 3 1 6790.73 6832.62 129.79 o 2 3 1 2681.24 2725.05 81.76 o 3 3 1 13521.58 14002.29 273.10 o 4 3 1 1328.82 1294.57 116.14 o 5 3 1 235.03 244.81 12.47 o 6 3 1 2204.51 2295.25 69.53 o 7 3 1 8764.96 8534.24 242.30 o 8 3 1 89.67 115.24 12.91 o 9 3 1 99.48 109.78 14.35 o 10 3 1 142.47 161.12 17.12 o 11 3 1 1171.45 1177.57 70.58 o -11 4 1 542.36 581.77 27.96 o -10 4 1 279.96 306.41 20.38 o -9 4 1 2783.89 2685.43 65.21 o -8 4 1 284.25 305.81 16.18 o -7 4 1 3092.11 3045.81 166.57 o -6 4 1 322.24 281.42 13.53 o -5 4 1 11333.13 10696.36 298.86 o -4 4 1 3470.35 3351.15 77.86 o -3 4 1 11892.70 11572.18 221.62 o -2 4 1 94.03 76.21 5.03 o -1 4 1 152.71 138.45 6.64 o 0 4 1 1108.03 1066.81 17.61 o 1 4 1 28969.65 26509.14 506.16 o 2 4 1 164.73 150.98 4.75 o 3 4 1 1980.65 1863.18 38.43 o 4 4 1 1054.49 892.75 23.48 o 5 4 1 14102.75 14507.49 920.51 o 6 4 1 0.59 -6.81 6.51 o 7 4 1 1293.34 1215.86 71.36 o 8 4 1 152.07 155.04 13.23 o 9 4 1 5551.98 5217.50 177.15 o 10 4 1 149.26 164.86 16.86 o 11 4 1 0.92 -20.08 13.39 o -11 5 1 1100.19 1162.25 43.69 o -10 5 1 1193.45 1227.05 43.92 o -9 5 1 577.65 555.28 24.36 o -8 5 1 152.77 160.31 9.67 o -7 5 1 169.23 170.27 15.51 o -6 5 1 8213.57 7911.86 177.00 o -5 5 1 4443.72 4589.55 103.75 o -4 5 1 694.49 689.57 16.99 o -3 5 1 7082.67 6636.44 114.64 o -2 5 1 30045.24 28395.56 1139.40 o -1 5 1 2332.49 2378.99 46.75 o 0 5 1 9323.82 9609.57 238.88 o 1 5 1 1742.70 1743.46 82.53 o 2 5 1 16361.11 15927.27 305.14 o 3 5 1 5725.57 5769.39 161.19 o 4 5 1 6085.02 6038.14 168.56 o 5 5 1 1298.11 1250.33 54.38 o 6 5 1 6781.57 6624.48 329.75 o 7 5 1 38.39 37.39 9.76 o 8 5 1 1877.16 1864.78 60.05 o 9 5 1 9.14 11.08 11.53 o 10 5 1 1000.70 1023.14 39.26 o -11 6 1 69.81 108.21 24.05 o -10 6 1 2.42 -7.59 12.69 o -9 6 1 904.54 869.86 33.18 o -8 6 1 2533.45 2451.43 75.30 o -7 6 1 441.26 438.51 19.07 o -6 6 1 2706.77 2607.35 61.03 o -5 6 1 3422.87 3136.67 71.84 o -4 6 1 5338.88 5283.76 102.63 o -3 6 1 15.25 16.31 4.32 o -2 6 1 2621.64 2474.99 57.85 o -1 6 1 2200.33 2126.76 42.10 o 0 6 1 13823.07 12802.40 339.11 o 1 6 1 449.38 413.07 9.96 o 2 6 1 73.57 143.94 10.46 o 3 6 1 7.95 10.85 3.58 o 4 6 1 7404.20 7301.82 144.44 o 5 6 1 1098.73 980.79 26.44 o 6 6 1 1081.42 1071.01 36.23 o 7 6 1 6.56 8.19 8.21 o 8 6 1 3841.49 3924.23 230.17 o 9 6 1 608.77 600.51 26.67 o 10 6 1 677.58 660.90 52.31 o -10 7 1 385.51 376.95 30.76 o -9 7 1 125.24 127.80 14.20 o -8 7 1 488.52 469.65 21.37 o -7 7 1 134.49 162.37 12.45 o -6 7 1 1583.41 1593.24 49.99 o -5 7 1 7210.77 6645.44 128.57 o -4 7 1 466.49 472.32 10.42 o -3 7 1 4553.65 3999.15 92.67 o -2 7 1 2620.64 2619.20 71.68 o -1 7 1 7573.66 7524.10 130.18 o 0 7 1 78.09 106.95 6.50 o 1 7 1 2519.32 2737.29 55.21 o 2 7 1 15.67 32.65 4.01 o 3 7 1 17526.62 17360.80 392.43 o 4 7 1 665.04 694.79 17.05 o 5 7 1 1567.80 1453.12 32.23 o 6 7 1 269.54 274.90 22.80 o 7 7 1 4258.11 4040.37 127.26 o 8 7 1 333.64 323.85 18.56 o 9 7 1 4.37 18.07 11.24 o 10 7 1 185.54 194.94 17.35 o -10 8 1 3.91 -7.57 17.64 o -9 8 1 1427.96 1363.19 67.77 o -8 8 1 2286.31 2184.54 107.55 o -7 8 1 3316.99 3130.35 147.52 o -6 8 1 1917.63 2000.63 61.48 o -5 8 1 5196.77 5159.17 119.41 o -4 8 1 297.10 262.05 10.09 o -3 8 1 6480.67 6475.12 148.49 o -2 8 1 316.89 314.75 10.36 o -1 8 1 1200.59 1145.23 29.41 o 0 8 1 7949.98 7916.12 136.82 o 1 8 1 20867.14 20460.10 497.94 o 2 8 1 388.07 456.79 19.00 o 3 8 1 2390.72 2399.82 87.42 o 4 8 1 152.31 141.08 8.02 o 5 8 1 7566.41 7340.75 146.18 o 6 8 1 1042.97 1049.66 29.12 o 7 8 1 743.97 740.91 28.65 o 8 8 1 883.88 901.10 61.99 o 9 8 1 2221.10 2222.31 71.84 o 10 8 1 153.19 162.92 17.24 o -10 9 1 1640.29 1610.30 80.42 o -9 9 1 219.67 192.69 24.05 o -8 9 1 43.05 80.98 25.37 o -7 9 1 113.36 104.55 11.78 o -6 9 1 4891.61 4854.93 140.24 o -5 9 1 87.74 82.51 7.05 o -4 9 1 100.32 126.74 10.93 o -3 9 1 364.64 375.89 13.17 o -2 9 1 14701.48 14733.46 283.10 o -1 9 1 688.74 688.07 18.56 o 0 9 1 730.12 729.42 26.39 o 1 9 1 1343.04 1420.69 30.37 o 2 9 1 3943.42 3578.24 72.92 o 3 9 1 0.24 15.86 11.82 o 4 9 1 3778.69 3427.21 164.42 o 5 9 1 163.71 169.59 8.13 o 6 9 1 5503.06 5363.26 151.83 o 7 9 1 452.89 439.53 27.87 o 8 9 1 1677.22 1725.88 57.09 o 9 9 1 14.31 25.10 13.16 o 10 9 1 459.24 435.56 24.73 o -10 10 1 292.55 272.95 29.12 o -9 10 1 936.26 949.16 53.25 o -8 10 1 416.60 381.94 29.51 o -7 10 1 418.66 400.07 19.22 o -6 10 1 26.89 50.65 7.31 o -5 10 1 1481.36 1428.05 36.69 o -4 10 1 5452.35 5414.74 126.00 o -3 10 1 1467.18 1394.17 35.50 o -2 10 1 285.67 290.24 7.84 o -1 10 1 472.95 440.84 10.09 o 0 10 1 3286.50 3211.38 67.02 o 1 10 1 2887.37 2725.71 60.03 o 2 10 1 293.24 277.72 12.81 o 3 10 1 805.39 726.82 20.90 o 4 10 1 5975.68 5796.25 134.94 o 5 10 1 1272.14 1179.64 27.61 o 6 10 1 3.81 14.62 6.74 o 7 10 1 37.33 51.56 11.28 o 8 10 1 842.96 815.19 32.48 o 9 10 1 1387.03 1468.79 51.64 o -9 11 1 156.54 177.78 24.98 o -8 11 1 186.70 200.18 23.89 o -7 11 1 1909.51 1786.05 83.15 o -6 11 1 7.45 4.19 6.07 o -5 11 1 1246.40 1202.82 36.70 o -4 11 1 97.47 95.12 7.83 o -3 11 1 2240.89 2141.30 45.56 o -2 11 1 146.44 138.71 5.64 o -1 11 1 8569.37 8644.10 170.83 o 0 11 1 107.32 114.45 6.15 o 1 11 1 2157.34 2131.71 44.74 o 2 11 1 128.64 130.43 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