#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:40:01 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181271 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/49/2234925.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_2234925_Fobs loop_ _publ_author_name 'Choi, Hong Dae' 'Seo, Pil Ja' 'Lee, Uk' _publ_section_title ; 2-(3-Fluorophenyl)-5-iodo-7-methyl-3-methylsulfinyl-1-benzofuran ; _journal_coeditor_code BT5901 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1612 _journal_volume 68 _journal_year 2012 _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 99.748 _cell_angle_gamma 90.000 _cell_length_a 7.8169 _cell_length_b 23.9721 _cell_length_c 8.0559 _exptl_crystal_F_000 808.00 _reflns_d_resolution_high 0.7690 _cod_data_source_file bt5901Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1163 IN P2(1)/C' _shelx_refln_list_code 4 _shelx_f_calc_maximum 285.00 _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 16.18 36.36 1.85 o 2 0 0 23500.55 21744.23 685.34 o 3 0 0 13398.11 13241.67 163.06 o 4 0 0 15617.30 17162.22 211.67 o 5 0 0 9.64 21.38 4.31 o 6 0 0 10767.24 10961.01 155.23 o 7 0 0 6227.76 6103.02 198.82 o 8 0 0 4158.38 4065.41 146.54 o 9 0 0 2855.33 2733.75 113.11 o 10 0 0 60.30 73.98 22.05 o 1 1 0 4723.47 4958.25 39.62 o 2 1 0 3175.50 3283.80 30.06 o 3 1 0 595.91 630.31 8.26 o 4 1 0 4970.99 4973.83 49.07 o 5 1 0 3753.35 3971.42 42.99 o 6 1 0 2063.53 2225.20 27.74 o 7 1 0 2156.54 2097.02 34.95 o 8 1 0 766.78 745.67 43.63 o 9 1 0 0.03 13.30 9.72 o 10 1 0 204.54 176.10 20.33 o 0 2 0 7595.91 7569.93 143.10 o 1 2 0 4028.47 4263.89 38.30 o 2 2 0 902.23 890.37 9.56 o 3 2 0 3928.20 4023.09 37.48 o 4 2 0 205.48 203.06 4.88 o 5 2 0 4434.29 4646.44 49.34 o 6 2 0 2866.17 3004.40 35.15 o 7 2 0 6.03 9.02 4.77 o 8 2 0 640.83 600.03 23.48 o 9 2 0 503.44 558.91 31.43 o 1 3 0 16333.68 14893.88 278.48 o 2 3 0 17165.75 17107.08 157.11 o 3 3 0 670.18 843.23 10.13 o 4 3 0 8884.76 8528.97 80.47 o 5 3 0 11727.93 11947.41 111.86 o 6 3 0 102.26 109.28 4.86 o 7 3 0 4072.65 4119.58 55.19 o 8 3 0 2514.30 2583.80 58.86 o 9 3 0 65.87 63.69 13.83 o 0 4 0 11043.81 11255.82 298.06 o 1 4 0 2300.34 2442.46 25.72 o 2 4 0 3469.68 3519.11 34.62 o 3 4 0 8593.75 9150.87 91.36 o 4 4 0 129.26 116.57 4.21 o 5 4 0 439.10 485.57 9.84 o 6 4 0 1799.33 1801.88 28.02 o 7 4 0 1328.84 1345.62 29.71 o 8 4 0 797.92 846.73 40.19 o 9 4 0 991.51 987.44 59.75 o 1 5 0 16304.82 15623.31 368.60 o 2 5 0 538.90 604.49 7.64 o 3 5 0 924.61 984.69 13.76 o 4 5 0 460.34 519.03 9.25 o 5 5 0 1592.02 1662.50 22.33 o 6 5 0 1275.47 1253.08 22.91 o 7 5 0 970.76 1037.69 23.71 o 8 5 0 1002.47 1046.22 32.64 o 9 5 0 119.00 91.17 12.04 o 0 6 0 10855.45 11181.13 297.35 o 1 6 0 6418.88 6444.47 82.39 o 2 6 0 869.09 829.45 10.49 o 3 6 0 36684.68 34964.27 683.24 o 4 6 0 2771.44 2635.46 30.71 o 5 6 0 9468.71 9535.83 98.17 o 6 6 0 8794.66 8755.87 127.09 o 7 6 0 39.76 58.16 6.16 o 8 6 0 1153.69 1135.14 28.28 o 9 6 0 1746.38 1825.07 49.35 o 1 7 0 27915.29 26011.57 908.98 o 2 7 0 6568.68 6648.20 68.30 o 3 7 0 1427.53 1504.54 17.07 o 4 7 0 2753.82 2741.05 31.80 o 5 7 0 3894.84 3925.63 44.56 o 6 7 0 158.80 184.03 7.71 o 7 7 0 2567.63 2494.98 42.35 o 8 7 0 1872.82 1915.79 40.33 o 9 7 0 294.93 304.27 19.09 o 0 8 0 12609.60 12982.29 346.43 o 1 8 0 42.44 62.74 4.24 o 2 8 0 929.23 910.21 12.52 o 3 8 0 1759.11 1759.88 20.69 o 4 8 0 20.50 27.95 2.55 o 5 8 0 32.90 23.87 3.18 o 6 8 0 1716.85 1671.35 33.50 o 7 8 0 161.93 204.18 10.24 o 8 8 0 362.29 409.67 17.68 o 9 8 0 586.38 692.89 28.27 o 1 9 0 20162.22 19431.42 376.81 o 2 9 0 13161.60 13296.84 152.85 o 3 9 0 141.31 159.95 4.00 o 4 9 0 7136.17 6974.52 72.72 o 5 9 0 4536.55 4534.78 57.49 o 6 9 0 168.36 181.29 9.08 o 7 9 0 3918.82 3816.93 59.19 o 8 9 0 2853.23 2836.84 57.70 o 9 9 0 200.22 187.97 22.09 o 0 10 0 388.36 335.05 17.78 o 1 10 0 3730.45 3738.77 49.72 o 2 10 0 102.41 152.97 6.74 o 3 10 0 11030.80 10651.10 100.02 o 4 10 0 1232.31 1278.35 17.73 o 5 10 0 6764.14 6581.52 79.91 o 6 10 0 632.18 635.15 18.03 o 7 10 0 16.42 19.03 4.89 o 8 10 0 449.29 445.74 16.76 o 9 10 0 979.13 1040.58 35.90 o 1 11 0 1452.05 1636.84 23.91 o 2 11 0 4259.62 4125.17 51.02 o 3 11 0 63.34 54.10 2.72 o 4 11 0 530.94 481.43 10.80 o 5 11 0 3797.87 3734.42 49.16 o 6 11 0 149.56 161.23 8.95 o 7 11 0 422.08 437.57 16.35 o 8 11 0 26.53 23.73 5.90 o 9 11 0 381.74 445.99 22.96 o 0 12 0 15619.31 15053.05 404.76 o 1 12 0 3214.54 3584.86 54.13 o 2 12 0 14411.32 14492.95 184.20 o 3 12 0 6890.19 6821.75 69.79 o 4 12 0 268.76 276.04 7.60 o 5 12 0 128.25 134.66 8.51 o 6 12 0 8910.67 8736.32 117.38 o 7 12 0 2891.89 2924.95 49.28 o 8 12 0 1710.18 1767.01 36.22 o 9 12 0 2740.82 2652.85 62.86 o 1 13 0 5126.95 5124.13 75.36 o 2 13 0 16904.04 16850.34 213.35 o 3 13 0 1295.20 1280.46 18.39 o 4 13 0 14442.87 14152.63 182.69 o 5 13 0 3790.57 3762.33 56.18 o 6 13 0 256.37 256.44 15.68 o 7 13 0 510.78 505.44 16.57 o 8 13 0 477.98 484.52 19.69 o 9 13 0 4.02 3.33 6.76 o 0 14 0 32.12 39.84 7.82 o 1 14 0 3978.92 4270.66 64.35 o 2 14 0 103.99 150.47 7.58 o 3 14 0 1242.88 1164.75 18.48 o 4 14 0 54.29 70.93 4.75 o 5 14 0 796.24 779.10 18.63 o 6 14 0 338.41 372.14 14.71 o 7 14 0 11.60 18.40 7.08 o 8 14 0 60.16 46.79 9.43 o 1 15 0 5260.30 5070.99 75.56 o 2 15 0 8264.31 8153.41 119.89 o 3 15 0 0.04 5.46 1.85 o 4 15 0 11568.26 11065.22 128.50 o 5 15 0 2941.83 2976.51 47.24 o 6 15 0 288.54 293.57 12.13 o 7 15 0 4252.76 4157.19 101.96 o 8 15 0 1102.69 1194.06 74.01 o 0 16 0 15918.08 15802.82 429.66 o 1 16 0 1768.42 1825.30 35.32 o 2 16 0 5360.55 5356.37 81.61 o 3 16 0 2720.89 2706.07 37.59 o 4 16 0 1471.86 1426.52 33.74 o 5 16 0 391.48 365.28 12.55 o 6 16 0 2671.48 2628.19 51.06 o 7 16 0 767.65 799.85 26.18 o 8 16 0 777.88 720.79 28.53 o 1 17 0 1608.17 1601.65 33.14 o 2 17 0 32.73 44.13 5.23 o 3 17 0 3.40 4.74 2.48 o 4 17 0 47.79 41.22 4.97 o 5 17 0 99.08 113.17 7.67 o 6 17 0 496.69 507.56 18.78 o 7 17 0 107.14 105.23 12.09 o 8 17 0 739.46 768.08 50.34 o 0 18 0 3926.05 3810.03 120.93 o 1 18 0 4699.10 4690.45 83.47 o 2 18 0 565.95 586.51 18.38 o 3 18 0 8055.55 8062.00 161.20 o 4 18 0 3617.30 3675.72 83.03 o 5 18 0 3408.32 3294.81 67.87 o 6 18 0 2445.05 2453.44 49.63 o 7 18 0 11.86 20.27 7.52 o 8 18 0 27.10 21.84 8.50 o 1 19 0 6108.74 6160.39 107.46 o 2 19 0 1907.56 1950.35 34.83 o 3 19 0 323.53 312.69 11.51 o 4 19 0 1688.15 1657.56 34.85 o 5 19 0 1369.57 1383.49 48.15 o 6 19 0 45.71 48.86 13.36 o 7 19 0 2759.30 2777.03 65.18 o 0 20 0 348.07 362.08 25.61 o 2 20 0 84.65 105.21 5.52 o 3 20 0 318.09 314.89 11.75 o 4 20 0 34.51 49.85 7.31 o 5 20 0 32.05 29.27 6.39 o 6 20 0 74.63 82.68 12.11 o 7 20 0 1.45 12.11 9.22 o 1 21 0 5037.06 5023.82 109.86 o 2 21 0 3305.32 3408.04 56.26 o 3 21 0 91.32 96.85 10.25 o 4 21 0 3310.45 3308.03 67.42 o 5 21 0 1483.90 1468.67 62.10 o 6 21 0 149.95 147.06 13.90 o 7 21 0 1413.45 1432.10 66.37 o 0 22 0 293.37 329.36 25.61 o 1 22 0 1980.17 2027.36 31.70 o 2 22 0 317.13 351.55 12.22 o 3 22 0 7149.11 6918.89 121.88 o 4 22 0 474.43 535.95 20.64 o 5 22 0 3090.21 3030.68 80.52 o 6 22 0 1829.46 1758.33 47.95 o 7 22 0 71.65 75.10 14.16 o 1 23 0 162.60 222.43 6.65 o 2 23 0 267.15 274.73 12.62 o 3 23 0 872.22 888.66 27.54 o 4 23 0 502.05 523.42 20.52 o 5 23 0 7.54 16.11 8.37 o 6 23 0 27.04 29.65 13.52 o 0 24 0 3334.53 3479.70 80.47 o 1 24 0 2399.18 2427.25 41.97 o 2 24 0 2057.38 2120.24 46.70 o 3 24 0 2527.91 2457.69 53.53 o 4 24 0 462.22 500.21 26.63 o 5 24 0 152.76 148.74 17.09 o 6 24 0 1832.33 1964.76 118.09 o 1 25 0 591.73 711.74 17.64 o 2 25 0 4271.31 4382.74 82.48 o 3 25 0 42.36 53.52 13.52 o 4 25 0 2477.92 2421.70 79.67 o 5 25 0 1049.14 1146.22 44.66 o 0 26 0 32.26 37.31 8.51 o 1 26 0 9.80 30.38 5.13 o 2 26 0 1.08 24.23 6.19 o 3 26 0 150.30 161.87 16.07 o 4 26 0 98.09 113.05 23.83 o 5 26 0 0.81 17.91 9.80 o 1 27 0 1335.30 1427.86 33.88 o 2 27 0 2142.26 2190.68 62.58 o 3 27 0 278.29 282.68 21.27 o 4 27 0 1249.84 1288.90 47.70 o 5 27 0 1703.08 1739.56 59.15 o 0 28 0 6015.91 5925.61 174.28 o 1 28 0 356.61 400.76 22.99 o 2 28 0 2055.18 2217.61 130.89 o 3 28 0 1270.45 1265.75 46.36 o 4 28 0 23.50 30.29 10.81 o 1 29 0 0.64 8.22 7.28 o 2 29 0 260.29 313.48 22.28 o 3 29 0 101.03 128.81 27.39 o 0 30 0 422.82 471.63 33.43 o 1 30 0 436.91 506.09 53.71 o 2 30 0 67.44 73.65 13.47 o 1 31 0 1572.84 1655.33 72.56 o -10 1 1 38.48 28.81 12.04 o -9 1 1 2973.14 3051.92 85.00 o -8 1 1 626.17 680.93 20.90 o -7 1 1 69.03 93.16 8.02 o -6 1 1 3306.08 3357.10 38.23 o -5 1 1 5520.40 5531.22 57.28 o -4 1 1 452.51 550.21 11.64 o -3 1 1 18324.88 18384.58 183.26 o -2 1 1 13524.02 13872.83 138.08 o -1 1 1 10620.64 11244.86 182.08 o 0 1 1 6294.29 6596.49 59.06 o 1 1 1 4559.25 4651.14 37.94 o 2 1 1 1441.10 1463.74 16.17 o 3 1 1 14099.94 14143.39 123.55 o 4 1 1 4906.32 4826.10 47.89 o 5 1 1 629.61 649.23 16.99 o 6 1 1 12862.87 12932.42 128.49 o 7 1 1 346.15 385.80 14.11 o 8 1 1 623.18 664.47 32.92 o 9 1 1 1310.05 1231.24 96.74 o -10 2 1 1078.59 1033.97 44.51 o -9 2 1 50.79 60.64 10.25 o -8 2 1 224.67 250.80 12.93 o -7 2 1 10041.91 10238.56 121.11 o -6 2 1 76.62 81.01 4.36 o -5 2 1 9219.18 9040.29 85.89 o -4 2 1 15579.92 16019.37 157.12 o -3 2 1 3.43 22.87 4.68 o -2 2 1 15900.91 16234.67 161.18 o -1 2 1 6174.40 6490.07 74.35 o 0 2 1 5899.43 6107.54 59.76 o 1 2 1 11955.37 12161.04 110.07 o 2 2 1 45065.71 38559.87 358.58 o 3 2 1 457.37 492.20 6.86 o 4 2 1 14661.58 15000.30 138.04 o 5 2 1 3812.47 3778.68 41.80 o 6 2 1 275.25 248.24 7.41 o 7 2 1 412.96 394.90 14.44 o 8 2 1 3197.70 3159.42 164.32 o 9 2 1 44.29 52.44 14.23 o -10 3 1 28.64 33.43 12.07 o -9 3 1 260.62 286.03 19.46 o -8 3 1 88.77 82.31 10.02 o -7 3 1 22.16 30.95 4.63 o -6 3 1 185.09 184.87 6.89 o -5 3 1 911.62 938.75 14.24 o -4 3 1 2304.36 2566.58 29.18 o -3 3 1 38.35 47.48 2.87 o -2 3 1 1996.60 2034.88 22.80 o -1 3 1 7450.04 7960.37 147.21 o 0 3 1 3254.44 3549.79 37.75 o 1 3 1 8611.51 8817.82 82.43 o 2 3 1 39.68 51.35 2.62 o 3 3 1 120.88 184.61 4.29 o 4 3 1 70.23 64.93 4.25 o 5 3 1 186.50 190.14 7.08 o 6 3 1 664.86 665.42 14.63 o 7 3 1 115.92 107.42 7.83 o 8 3 1 515.86 499.85 28.92 o 9 3 1 39.37 25.64 11.81 o -10 4 1 1961.65 1992.49 66.37 o -9 4 1 13.61 20.66 8.19 o -8 4 1 976.33 1071.96 32.67 o -7 4 1 6219.63 6041.84 76.08 o -6 4 1 136.99 128.50 6.36 o -5 4 1 2140.84 2173.60 24.64 o -4 4 1 21652.84 21927.96 213.70 o -3 4 1 743.20 743.43 11.00 o -2 4 1 23763.97 21925.87 450.28 o -1 4 1 32133.38 27845.17 380.50 o 0 4 1 1120.26 1201.63 28.13 o 1 4 1 16899.29 16678.78 300.64 o 2 4 1 6858.98 6815.38 61.65 o 3 4 1 1287.32 1417.44 16.59 o 4 4 1 4140.70 3942.15 43.42 o 5 4 1 11205.85 11191.56 114.11 o 6 4 1 1012.69 1006.88 18.93 o 7 4 1 2181.58 2217.52 38.77 o 8 4 1 2589.41 2566.26 59.42 o 9 4 1 53.91 51.73 14.06 o -10 5 1 25.37 30.24 12.32 o -9 5 1 1423.66 1481.04 42.52 o -8 5 1 2383.49 2351.81 54.98 o -7 5 1 12.35 17.93 4.15 o -6 5 1 6400.19 6365.24 78.00 o -5 5 1 4136.84 4231.38 47.25 o -4 5 1 5701.39 6250.02 71.05 o -3 5 1 13382.99 13247.97 142.06 o -2 5 1 2213.10 2279.58 29.01 o -1 5 1 2843.59 2981.15 35.15 o 0 5 1 28657.32 24946.63 299.04 o 1 5 1 25777.44 24104.88 392.09 o 2 5 1 4824.76 4891.43 47.89 o 3 5 1 32507.03 31808.00 343.99 o 4 5 1 2022.02 1864.03 23.23 o 5 5 1 2219.99 2085.51 31.29 o 6 5 1 6205.87 5973.45 82.77 o 7 5 1 2590.51 2677.70 44.71 o 8 5 1 87.75 83.80 8.72 o 9 5 1 3540.11 3401.14 96.30 o -9 6 1 142.25 117.10 12.68 o -8 6 1 505.88 516.56 18.79 o -7 6 1 56.60 49.98 5.05 o -6 6 1 29.85 34.39 4.30 o -5 6 1 96.76 115.11 4.93 o -4 6 1 1414.73 1568.79 19.97 o -3 6 1 925.44 984.63 14.48 o -2 6 1 78.71 104.59 4.20 o -1 6 1 1405.27 1451.97 18.29 o 0 6 1 12517.60 12668.23 217.08 o 1 6 1 198.96 222.26 4.93 o 2 6 1 100.75 110.33 4.31 o 3 6 1 92.16 114.20 4.09 o 4 6 1 545.14 577.89 9.28 o 5 6 1 575.75 544.42 10.58 o 6 6 1 45.60 36.58 5.11 o 7 6 1 673.65 657.81 18.16 o 8 6 1 8.16 1.85 4.88 o 9 6 1 84.94 118.33 17.85 o -9 7 1 1238.60 1253.88 38.64 o -8 7 1 666.28 659.41 20.47 o -7 7 1 272.80 262.08 9.71 o -6 7 1 12093.12 11959.35 138.81 o -5 7 1 5319.90 5449.67 59.09 o -4 7 1 3599.76 3796.35 49.09 o -3 7 1 9905.26 9866.11 126.49 o -2 7 1 10252.54 10525.26 118.81 o -1 7 1 494.67 516.20 7.70 o 0 7 1 11056.93 11190.78 145.66 o 1 7 1 18210.28 18099.81 165.35 o 2 7 1 5.06 39.25 3.20 o 3 7 1 18117.73 18598.36 171.32 o 4 7 1 730.02 721.24 12.38 o 5 7 1 566.92 552.48 12.18 o 6 7 1 846.61 826.98 19.56 o 7 7 1 1117.58 1180.78 27.18 o 8 7 1 117.56 121.75 10.27 o 9 7 1 1826.95 1780.68 62.59 o -9 8 1 150.98 139.33 17.58 o -8 8 1 2591.13 2567.44 44.84 o -7 8 1 1406.66 1479.44 29.10 o -6 8 1 275.32 262.39 9.16 o -5 8 1 846.89 839.97 14.95 o -4 8 1 11858.63 11932.45 130.23 o -3 8 1 1741.61 1775.29 24.97 o -2 8 1 20970.94 20703.12 213.82 o -1 8 1 19647.11 18961.21 449.72 o 0 8 1 3577.90 3624.24 58.72 o 1 8 1 23277.39 23627.48 321.46 o 2 8 1 11507.01 11567.35 114.95 o 3 8 1 549.63 492.45 10.82 o 4 8 1 7070.86 7020.42 68.78 o 5 8 1 17999.36 17310.47 215.87 o 6 8 1 1288.14 1230.47 25.41 o 7 8 1 8934.18 8604.41 117.20 o 8 8 1 1505.91 1553.77 35.86 o 9 8 1 59.71 34.97 27.39 o -9 9 1 0.53 -1.58 7.69 o -8 9 1 1332.88 1355.94 29.20 o -7 9 1 329.71 332.58 12.68 o -6 9 1 3310.73 3312.24 45.58 o -5 9 1 9.67 7.24 2.50 o -4 9 1 383.03 373.71 8.60 o -3 9 1 306.93 355.82 8.14 o -2 9 1 2076.20 2236.93 26.22 o -1 9 1 119.50 85.45 3.53 o 0 9 1 1791.29 1794.88 27.95 o 1 9 1 4130.36 4093.57 45.11 o 2 9 1 4280.88 4696.59 49.38 o 3 9 1 456.06 431.66 7.58 o 4 9 1 220.68 220.85 7.28 o 5 9 1 10.85 28.00 5.57 o 6 9 1 161.90 166.09 8.93 o 7 9 1 8.06 17.57 5.09 o 8 9 1 5.38 0.27 4.61 o 9 9 1 270.41 287.60 27.71 o -9 10 1 249.23 241.24 21.88 o -8 10 1 1360.22 1377.77 39.53 o -7 10 1 2161.96 2263.85 39.81 o -6 10 1 1320.63 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