#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:43:47 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181282 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/60/2236058.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_2236058_Fobs loop_ _publ_author_name 'Choi, Hong Dae' 'Seo, Pil Ja' 'Lee, Uk' _publ_section_title ; 3-Ethylsulfinyl-2-(3-fluorophenyl)-5-iodo-7-methyl-1-benzofuran ; _journal_coeditor_code AA2071 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2965 _journal_volume 68 _journal_year 2012 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 104.644 _cell_angle_beta 92.926 _cell_angle_gamma 102.035 _cell_length_a 7.3338 _cell_length_b 10.3610 _cell_length_c 10.9799 _exptl_crystal_F_000 420.00 _reflns_d_resolution_high 0.7484 _cod_data_source_file aa2071Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1203 IN P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 208.82 _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 6559.67 5890.44 213.35 o 2 0 0 7643.87 6778.63 186.52 o 3 0 0 3183.26 3083.09 81.90 o 4 0 0 4647.46 4458.34 118.77 o 5 0 0 603.83 520.04 13.43 o 6 0 0 595.79 567.05 11.66 o 7 0 0 653.23 607.69 12.59 o 8 0 0 320.45 320.34 8.87 o 9 0 0 43.59 46.82 4.82 o -9 1 0 153.40 162.00 13.27 o -8 1 0 164.79 170.55 8.97 o -7 1 0 101.92 97.69 2.95 o -6 1 0 0.58 5.08 3.44 o -5 1 0 466.56 474.31 11.15 o -4 1 0 277.32 269.89 6.63 o -3 1 0 47.07 45.84 2.21 o -2 1 0 10134.49 9371.16 218.82 o -1 1 0 1124.92 1126.58 57.38 o 0 1 0 3024.72 2776.36 86.12 o 1 1 0 626.53 658.70 23.97 o 2 1 0 892.24 874.40 20.11 o 3 1 0 8.18 20.56 2.03 o 4 1 0 407.81 384.13 9.47 o 5 1 0 607.21 548.80 13.31 o 6 1 0 53.14 56.30 2.52 o 7 1 0 52.17 47.04 2.23 o 8 1 0 76.53 83.26 3.45 o 9 1 0 118.13 121.42 8.00 o -9 2 0 50.31 48.79 7.03 o -8 2 0 404.42 387.60 11.92 o -7 2 0 734.91 741.03 18.67 o -6 2 0 721.16 725.71 18.56 o -5 2 0 251.47 246.83 7.09 o -4 2 0 3380.84 3473.53 81.59 o -3 2 0 1325.54 1360.63 39.06 o -2 2 0 28815.39 25900.08 900.75 o -1 2 0 4691.45 4481.30 89.33 o 0 2 0 17822.47 14593.39 525.23 o 1 2 0 9426.81 8273.98 461.23 o 2 2 0 5182.70 5287.86 136.01 o 3 2 0 4249.66 4218.11 94.28 o 4 2 0 5682.92 5823.18 130.07 o 5 2 0 978.27 949.82 22.46 o 6 2 0 480.61 460.15 11.79 o 7 2 0 466.99 445.77 15.18 o 8 2 0 135.24 146.89 6.54 o 9 2 0 59.35 66.18 6.07 o -9 3 0 116.23 116.33 6.64 o -8 3 0 125.76 129.92 8.20 o -7 3 0 113.60 121.35 6.90 o -6 3 0 16.94 12.10 2.21 o -5 3 0 1380.27 1378.28 49.27 o -4 3 0 176.52 231.88 9.65 o -3 3 0 246.56 263.70 10.33 o -2 3 0 535.65 582.99 13.98 o -1 3 0 1455.83 1497.02 30.61 o 0 3 0 639.91 716.31 20.11 o 1 3 0 2117.48 2155.72 59.73 o 2 3 0 699.34 750.63 19.29 o 3 3 0 778.92 816.77 19.19 o 4 3 0 7.86 5.14 1.01 o 5 3 0 357.51 328.75 9.41 o 6 3 0 2.56 3.70 1.31 o 7 3 0 112.73 104.72 6.19 o 8 3 0 151.41 174.10 14.05 o -9 4 0 48.71 46.84 4.29 o -8 4 0 373.25 383.72 23.81 o -7 4 0 1050.45 1071.96 39.74 o -6 4 0 701.12 725.32 27.46 o -5 4 0 296.34 310.41 12.82 o -4 4 0 5640.36 5849.32 161.21 o -3 4 0 3739.96 3693.10 84.68 o -2 4 0 2070.64 2074.61 39.77 o -1 4 0 6760.62 6768.75 124.80 o 0 4 0 11141.51 10195.76 349.41 o 1 4 0 2535.91 2471.29 74.81 o 2 4 0 5903.40 6136.42 177.15 o 3 4 0 2989.22 2949.89 72.74 o 4 4 0 2330.31 2365.25 59.27 o 5 4 0 219.35 226.03 7.19 o 6 4 0 227.72 222.63 10.93 o 7 4 0 711.94 685.86 39.43 o 8 4 0 133.47 156.53 13.66 o -9 5 0 62.52 57.07 4.29 o -8 5 0 62.41 74.11 5.61 o -7 5 0 303.83 305.65 19.91 o -6 5 0 44.81 43.55 3.06 o -5 5 0 594.58 647.15 17.20 o -4 5 0 433.28 447.41 11.47 o -3 5 0 9.47 11.21 0.85 o -2 5 0 41.48 39.50 1.65 o -1 5 0 649.56 732.25 14.34 o 0 5 0 8.64 28.05 1.74 o 1 5 0 2689.83 2796.44 55.92 o 2 5 0 31.15 49.74 2.95 o 3 5 0 0.54 2.70 1.81 o 4 5 0 343.26 350.47 13.11 o 5 5 0 736.95 706.31 19.33 o 6 5 0 25.05 25.37 5.07 o 7 5 0 6.15 12.88 4.68 o 8 5 0 182.95 189.71 16.00 o -9 6 0 186.07 160.69 9.17 o -8 6 0 409.71 403.92 24.59 o -7 6 0 637.64 614.60 20.37 o -6 6 0 419.26 419.39 14.55 o -5 6 0 352.76 361.04 10.67 o -4 6 0 2341.27 2347.19 54.82 o -3 6 0 3471.17 3606.86 78.30 o -2 6 0 2873.10 2904.16 54.76 o -1 6 0 1125.81 1067.63 21.58 o 0 6 0 11667.66 11794.01 254.31 o 1 6 0 2757.09 2660.73 51.98 o 2 6 0 1263.83 1220.49 29.73 o 3 6 0 879.84 839.41 22.09 o 4 6 0 1325.93 1312.88 33.90 o 5 6 0 560.43 559.54 23.32 o 6 6 0 74.99 99.15 10.15 o 7 6 0 106.37 101.49 10.93 o -9 7 0 158.66 166.04 9.89 o -8 7 0 186.77 188.25 10.22 o -7 7 0 109.51 111.20 9.37 o -6 7 0 0.24 3.18 4.61 o -5 7 0 147.24 140.75 6.54 o -4 7 0 337.21 312.00 10.19 o -3 7 0 122.23 123.42 3.18 o -2 7 0 0.37 4.30 0.78 o -1 7 0 96.33 86.90 2.93 o 0 7 0 2.81 7.70 3.91 o 1 7 0 433.79 406.83 9.20 o 2 7 0 276.26 293.43 7.81 o 3 7 0 109.10 106.17 4.67 o 4 7 0 164.75 175.10 7.04 o 5 7 0 118.43 125.31 11.32 o 6 7 0 34.40 32.01 6.25 o -8 8 0 251.89 228.00 11.89 o -7 8 0 524.32 512.71 25.96 o -6 8 0 505.83 515.15 20.53 o -5 8 0 580.48 593.73 22.59 o -4 8 0 2450.83 2481.14 57.87 o -3 8 0 930.00 894.42 19.44 o -2 8 0 1185.01 1206.46 24.70 o -1 8 0 837.31 854.22 18.18 o 0 8 0 2877.66 2791.80 55.12 o 1 8 0 1290.87 1255.51 25.59 o 2 8 0 564.41 558.65 13.80 o 3 8 0 1285.08 1250.82 40.18 o 4 8 0 734.58 719.58 29.39 o 5 8 0 109.86 108.13 10.54 o 6 8 0 95.12 83.15 10.15 o -8 9 0 50.36 61.22 6.28 o -7 9 0 0.94 5.49 3.32 o -6 9 0 20.82 21.43 3.72 o -5 9 0 612.94 600.58 25.76 o -4 9 0 590.05 591.34 18.07 o -3 9 0 192.84 185.98 5.32 o -2 9 0 0.19 1.78 0.97 o -1 9 0 144.73 146.98 4.69 o 0 9 0 31.00 44.08 2.31 o 1 9 0 669.87 622.18 13.71 o 2 9 0 124.30 116.24 4.68 o 3 9 0 16.49 17.95 3.54 o 4 9 0 174.88 175.66 14.05 o 5 9 0 211.03 233.43 17.96 o -8 10 0 196.00 187.37 14.44 o -7 10 0 814.22 806.94 30.95 o -6 10 0 820.20 857.60 32.26 o -5 10 0 333.53 344.07 15.38 o -4 10 0 803.69 841.94 33.41 o -3 10 0 757.10 721.26 18.44 o -2 10 0 408.02 373.56 9.69 o -1 10 0 714.24 715.11 21.12 o 0 10 0 1237.68 1265.19 26.48 o 1 10 0 735.25 701.98 15.55 o 2 10 0 134.90 140.77 7.18 o 3 10 0 289.00 291.38 17.18 o 4 10 0 373.63 394.26 25.76 o -7 11 0 33.68 39.74 5.42 o -6 11 0 10.92 20.31 4.22 o -5 11 0 288.84 301.34 14.34 o -4 11 0 100.68 99.12 5.65 o -3 11 0 1.87 3.20 1.69 o -2 11 0 11.83 12.93 2.20 o -1 11 0 84.54 96.41 4.45 o 0 11 0 19.44 25.99 4.04 o 1 11 0 152.61 155.33 6.66 o 2 11 0 30.61 24.22 4.70 o 3 11 0 12.21 14.76 3.90 o -6 12 0 82.41 93.63 13.27 o -5 12 0 77.06 75.38 5.35 o -4 12 0 642.25 641.34 20.68 o -3 12 0 870.29 908.28 23.39 o -2 12 0 364.52 371.88 14.20 o -1 12 0 437.89 420.47 14.72 o 0 12 0 827.35 837.51 38.82 o 1 12 0 259.81 261.02 17.45 o 2 12 0 70.60 63.54 5.25 o -4 13 0 70.10 69.68 5.46 o -3 13 0 7.81 6.99 2.13 o -2 13 0 0.13 3.93 1.96 o -1 13 0 55.75 55.63 9.62 o 0 13 0 0.68 4.80 2.78 o 0 -13 1 56.19 60.60 5.09 o 1 -13 1 0.12 -0.07 2.25 o 2 -13 1 55.25 58.90 3.84 o 3 -13 1 87.50 82.08 5.95 o 4 -13 1 9.41 7.99 2.81 o -2 -12 1 528.86 514.51 22.82 o -1 -12 1 696.33 725.02 43.37 o 0 -12 1 225.13 229.91 11.49 o 1 -12 1 572.47 580.35 19.01 o 2 -12 1 860.10 846.76 22.88 o 3 -12 1 143.29 155.13 10.93 o 4 -12 1 52.70 48.02 4.23 o 5 -12 1 468.63 536.95 22.51 o 6 -12 1 426.57 464.17 20.54 o -3 -11 1 1.94 0.39 2.73 o -2 -11 1 3.44 9.76 2.65 o -1 -11 1 323.56 349.32 9.30 o 0 -11 1 187.24 179.66 5.79 o 1 -11 1 23.87 25.37 2.50 o 2 -11 1 113.10 110.10 4.92 o 3 -11 1 475.65 470.75 13.02 o 4 -11 1 223.36 224.98 9.01 o 5 -11 1 2.42 5.60 5.66 o 6 -11 1 94.01 104.13 7.78 o 7 -11 1 45.82 66.57 12.69 o -4 -10 1 154.85 160.05 13.66 o -3 -10 1 274.28 261.42 16.98 o -2 -10 1 1117.50 1143.37 37.41 o -1 -10 1 1161.31 1151.35 24.19 o 0 -10 1 574.95 549.07 12.62 o 1 -10 1 529.36 534.52 15.94 o 2 -10 1 1190.05 1191.75 28.99 o 3 -10 1 1241.80 1263.19 34.03 o 4 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101.49 10.15 o -7 -7 1 5.46 7.81 4.29 o -6 -7 1 59.81 55.04 7.81 o -5 -7 1 98.35 98.31 5.90 o -4 -7 1 62.65 58.73 6.21 o -3 -7 1 143.36 115.46 6.03 o -2 -7 1 44.76 39.47 2.31 o -1 -7 1 996.79 917.14 18.99 o 0 -7 1 1338.85 1283.01 25.88 o 1 -7 1 644.91 644.75 13.70 o 2 -7 1 660.90 639.37 13.44 o 3 -7 1 834.99 830.82 16.31 o 4 -7 1 299.28 292.31 10.75 o 5 -7 1 165.50 175.28 7.46 o 6 -7 1 1098.55 1113.08 34.48 o 7 -7 1 460.45 436.13 17.89 o 8 -7 1 55.28 59.00 5.50 o 9 -7 1 17.79 26.18 4.49 o -7 -6 1 249.82 250.22 18.74 o -6 -6 1 330.71 344.30 22.64 o -5 -6 1 1183.29 1259.44 42.64 o -4 -6 1 493.16 477.03 13.64 o -3 -6 1 1912.48 1920.26 47.84 o -2 -6 1 3143.19 3064.83 65.90 o -1 -6 1 3240.56 3049.37 62.67 o 0 -6 1 1072.43 1052.55 21.27 o 1 -6 1 2773.01 2746.94 53.67 o 2 -6 1 3540.72 3506.73 65.87 o 3 -6 1 1276.94 1295.99 30.35 o 4 -6 1 208.25 211.74 6.93 o 5 -6 1 1735.46 1798.11 52.63 o 6 -6 1 1574.66 1568.17 46.80 o 7 -6 1 466.69 445.12 18.47 o 8 -6 1 64.51 59.20 5.24 o 9 -6 1 45.08 36.33 5.07 o -8 -5 1 2.63 5.07 3.51 o -7 -5 1 104.12 106.57 10.54 o -6 -5 1 66.77 67.66 3.93 o -5 -5 1 25.72 29.80 2.14 o -4 -5 1 119.69 124.79 4.68 o -3 -5 1 38.65 50.67 3.83 o -2 -5 1 20.63 29.66 3.44 o -1 -5 1 2653.50 2700.14 68.23 o 0 -5 1 962.37 926.48 19.11 o 1 -5 1 50.49 39.72 1.87 o 2 -5 1 522.10 497.08 13.31 o 3 -5 1 1868.80 1918.84 39.63 o 4 -5 1 1160.69 1165.91 27.75 o 5 -5 1 493.97 536.46 13.47 o 6 -5 1 546.20 552.21 20.50 o 7 -5 1 545.79 541.54 20.50 o 8 -5 1 138.47 133.34 7.67 o 9 -5 1 147.16 133.57 7.95 o -8 -4 1 58.79 60.67 7.42 o -7 -4 1 122.89 148.27 8.06 o -6 -4 1 481.54 486.51 13.17 o -5 -4 1 2760.88 2741.35 58.83 o -4 -4 1 2311.19 2316.06 50.01 o -3 -4 1 1356.10 1266.22 27.60 o -2 -4 1 7013.94 6868.77 143.55 o -1 -4 1 7091.14 7413.52 152.55 o 0 -4 1 1913.26 1894.08 40.51 o 1 -4 1 3881.03 3889.15 67.13 o 2 -4 1 3473.79 3502.53 71.57 o 3 -4 1 2180.46 2275.03 52.58 o 4 -4 1 1061.61 1129.55 31.33 o 5 -4 1 2133.78 2252.90 61.04 o 6 -4 1 1233.85 1267.69 45.81 o 7 -4 1 72.69 69.69 5.10 o 8 -4 1 76.24 64.02 7.42 o 9 -4 1 43.81 44.49 2.96 o -8 -3 1 7.22 8.88 2.18 o -7 -3 1 5.90 5.90 2.22 o -6 -3 1 103.46 91.32 4.10 o -5 -3 1 22.76 31.22 2.01 o -4 -3 1 0.13 4.40 0.86 o -3 -3 1 9.07 15.69 2.48 o -2 -3 1 0.74 7.98 1.11 o -1 -3 1 4199.83 4379.17 89.28 o 0 -3 1 3991.64 4062.24 72.43 o 1 -3 1 284.74 297.15 5.47 o 2 -3 1 333.75 307.19 8.27 o 3 -3 1 4114.73 4187.88 98.01 o 4 -3 1 246.15 234.55 7.95 o 5 -3 1 239.88 248.53 8.63 o 6 -3 1 755.85 756.46 23.21 o 7 -3 1 685.65 698.25 21.93 o 8 -3 1 199.50 215.08 10.62 o -9 -2 1 176.20 195.96 11.04 o -8 -2 1 275.87 261.85 8.00 o -7 -2 1 435.28 421.49 11.31 o -6 -2 1 1937.54 1921.50 44.20 o -5 -2 1 1940.46 1857.23 42.48 o -4 -2 1 3581.34 3500.30 78.53 o -3 -2 1 2315.52 2329.06 52.52 o -2 -2 1 6166.71 5920.01 132.18 o -1 -2 1 11965.07 11339.54 366.33 o 0 -2 1 8393.60 7588.22 124.86 o 1 -2 1 1558.78 1624.07 33.08 o 2 -2 1 5813.05 5876.77 137.37 o 3 -2 1 2084.76 2089.01 51.23 o 4 -2 1 1248.98 1234.97 30.98 o 5 -2 1 1455.86 1457.43 36.64 o 6 -2 1 1323.26 1262.11 32.20 o 7 -2 1 98.67 98.03 4.24 o 8 -2 1 39.45 35.51 3.07 o -9 -1 1 1.38 -0.72 1.05 o -8 -1 1 39.59 34.35 2.42 o -7 -1 1 34.54 36.92 3.04 o -6 -1 1 163.28 157.38 4.12 o -5 -1 1 4.28 4.83 0.79 o -4 -1 1 16.25 11.23 1.13 o -3 -1 1 33.07 35.35 3.05 o -2 -1 1 1788.99 1836.49 41.33 o -1 -1 1 739.33 774.50 26.78 o 0 -1 1 370.36 392.30 6.60 o 1 -1 1 473.22 511.32 13.99 o 2 -1 1 746.87 761.61 22.08 o 3 -1 1 3388.99 3463.77 80.76 o 4 -1 1 983.09 958.87 23.24 o 5 -1 1 153.45 149.57 4.79 o 6 -1 1 1363.07 1284.96 28.32 o 7 -1 1 829.79 820.63 21.91 o 8 -1 1 166.22 161.46 6.00 o 9 -1 1 90.06 90.93 6.48 o -9 0 1 249.46 243.10 16.31 o -8 0 1 469.51 477.42 12.54 o -7 0 1 193.03 202.25 6.04 o -6 0 1 1929.42 1904.72 36.50 o -5 0 1 3395.23 3400.56 64.10 o -4 0 1 2109.64 2145.50 40.62 o -3 0 1 10274.43 9649.08 244.03 o -2 0 1 43606.68 35244.68 792.62 o -1 0 1 9470.88 7976.05 170.04 o 0 0 1 863.89 965.90 22.25 o 1 0 1 836.79 817.03 43.24 o 2 0 1 4072.96 3837.46 101.17 o 3 0 1 2329.32 2275.40 60.74 o 4 0 1 339.63 345.82 10.39 o 5 0 1 1216.98 1185.71 32.81 o 6 0 1 1070.66 1035.02 25.71 o 7 0 1 222.96 210.55 6.17 o 8 0 1 13.23 14.44 2.76 o 9 0 1 32.69 32.81 4.14 o -9 1 1 19.93 18.82 2.41 o -8 1 1 58.92 53.42 3.97 o -7 1 1 0.46 8.81 5.25 o -6 1 1 124.17 113.24 3.16 o -5 1 1 345.38 369.96 8.48 o -4 1 1 3494.90 3808.42 80.42 o -3 1 1 71.38 76.52 3.89 o -2 1 1 5108.60 5357.17 256.55 o -1 1 1 2298.41 2444.03 47.72 o 0 1 1 765.69 827.41 23.84 o 1 1 1 3.40 5.71 1.41 o 2 1 1 835.14 876.32 22.55 o 3 1 1 1311.97 1311.50 26.04 o 4 1 1 774.59 744.07 17.46 o 5 1 1 414.99 413.45 10.36 o 6 1 1 595.09 592.88 17.74 o 7 1 1 914.82 919.31 23.33 o 8 1 1 216.55 233.05 11.59 o 9 1 1 153.42 163.72 9.66 o -9 2 1 199.69 195.68 11.32 o -8 2 1 321.77 310.66 14.25 o -7 2 1 185.44 186.96 5.74 o -6 2 1 543.82 552.89 13.76 o -5 2 1 4996.76 5075.71 135.10 o -4 2 1 14389.71 14480.52 386.86 o -3 2 1 3452.18 3632.99 96.97 o -2 2 1 13039.27 11742.34 276.95 o -1 2 1 14457.60 12575.55 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