#------------------------------------------------------------------------------ #$Date: 2013-10-24 17:51:33 +0300 (Thu, 24 Oct 2013) $ #$Revision: 89414 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/85/2238565.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_2238565_Fobs loop_ _publ_author_name 'Choi, Hong Dae' 'Seo, Pil Ja' 'Lee, Uk' _publ_section_title ; 5-Cyclohexyl-3-ethylsulfinyl-2-(3-fluorophenyl)-1-benzofuran ; _journal_coeditor_code SU2636 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1462 _journal_volume 69 _journal_year 2013 _space_group_IT_number 9 _symmetry_space_group_name_Hall 'C -2yc' _symmetry_space_group_name_H-M 'C 1 c 1' _cell_angle_alpha 90.000 _cell_angle_beta 133.053 _cell_angle_gamma 90.000 _cell_length_a 15.1363 _cell_length_b 15.9252 _cell_length_c 10.6440 _exptl_crystal_F_000 784.00 _reflns_d_resolution_high 0.7828 _[local]_cod_data_source_file su2636Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1188 IN CC' _shelx_refln_list_code 4 _shelx_f_calc_maximum 280.39 _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+1/2' 'x+1/2, y+1/2, 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 16 4 -12 8.02 1.58 7.72 o 17 5 -12 80.73 99.56 22.89 o 16 6 -12 23.25 47.80 20.20 o 17 1 -11 278.66 296.24 26.26 o 14 2 -11 170.21 164.95 18.85 o 16 2 -11 145.74 136.00 18.18 o 18 2 -11 143.45 138.02 20.87 o 15 3 -11 48.38 53.92 10.82 o 17 3 -11 7.82 17.51 10.77 o 16 4 -11 100.47 104.80 14.32 o 18 4 -11 103.05 121.86 20.87 o 15 5 -11 42.83 61.94 20.20 o 17 5 -11 23.45 11.59 9.51 o 16 6 -11 148.35 182.12 18.55 o 15 7 -11 60.52 71.37 21.54 o 17 7 -11 74.30 41.07 13.44 o 16 8 -11 602.27 642.97 55.88 o 15 9 -11 226.95 191.88 32.32 o 14 10 -11 46.62 21.54 16.83 o 12 0 -10 365.25 372.32 22.89 o 14 0 -10 741.37 768.00 28.31 o 16 0 -10 159.64 156.20 19.52 o 18 0 -10 491.28 504.28 35.01 o 13 1 -10 269.19 247.09 20.20 o 15 1 -10 71.08 57.27 12.12 o 17 1 -10 4.85 2.57 6.41 o 19 1 -10 26.78 33.20 9.75 o 14 2 -10 87.69 94.81 16.50 o 16 2 -10 337.23 352.12 28.28 o 18 2 -10 216.14 198.62 24.24 o 15 3 -10 315.98 273.27 19.57 o 17 3 -10 42.34 31.64 12.79 o 19 3 -10 23.28 60.59 17.51 o 14 4 -10 210.92 232.28 27.60 o 16 4 -10 31.24 30.59 15.15 o 18 4 -10 40.76 38.38 14.81 o 15 5 -10 398.09 422.10 24.75 o 17 5 -10 128.81 94.55 15.29 o 14 6 -10 81.66 82.81 20.20 o 16 6 -10 108.70 142.60 43.09 o 18 6 -10 9.23 18.75 12.79 o 15 7 -10 213.35 249.78 35.01 o 17 7 -10 467.55 462.62 46.79 o 14 8 -10 6.53 -13.47 10.77 o 16 8 -10 91.76 95.02 16.07 o 13 9 -10 177.04 183.80 28.95 o 15 9 -10 29.00 32.99 19.52 o 14 10 -10 76.40 44.44 19.52 o 16 10 -10 43.61 43.40 13.56 o 13 11 -10 6.54 0.00 13.47 o 15 11 -10 313.43 296.24 43.09 o 12 12 -10 277.04 288.83 37.03 o 14 12 -10 202.05 183.80 35.68 o 11 1 -9 803.03 778.97 32.99 o 13 1 -9 90.85 88.47 7.31 o 15 1 -9 310.04 338.48 15.90 o 17 1 -9 194.56 186.19 15.94 o 19 1 -9 200.81 215.78 34.67 o 10 2 -9 535.21 480.72 19.52 o 12 2 -9 155.82 193.23 16.16 o 14 2 -9 71.65 70.56 8.44 o 16 2 -9 204.95 195.30 13.59 o 18 2 -9 401.24 366.12 22.36 o 11 3 -9 123.62 117.15 7.41 o 13 3 -9 353.56 360.25 19.55 o 15 3 -9 314.29 344.63 16.61 o 17 3 -9 26.48 13.74 6.76 o 19 3 -9 106.45 93.47 13.81 o 14 4 -9 251.90 279.38 26.59 o 16 4 -9 97.16 97.25 14.37 o 18 4 -9 220.30 196.60 26.26 o 13 5 -9 1.38 -2.69 9.43 o 15 5 -9 10.81 10.85 7.95 o 17 5 -9 243.58 241.52 43.43 o 14 6 -9 245.70 249.11 32.32 o 16 6 -9 466.81 483.45 28.77 o 18 6 -9 220.55 239.56 32.65 o 13 7 -9 500.74 502.26 40.40 o 15 7 -9 91.25 62.96 13.15 o 17 7 -9 39.09 18.87 10.81 o 14 8 -9 663.75 651.05 52.52 o 16 8 -9 316.04 331.15 26.15 o 13 9 -9 412.25 412.72 41.07 o 15 9 -9 84.10 107.90 16.81 o 17 9 -9 5.17 -5.13 9.19 o 12 10 -9 743.35 745.98 52.52 o 14 10 -9 129.73 129.94 30.30 o 16 10 -9 179.98 233.71 24.03 o 13 11 -9 168.04 234.30 35.01 o 15 11 -9 126.30 125.90 33.66 o 12 12 -9 210.25 220.83 33.66 o 14 12 -9 20.77 13.47 18.18 o 11 13 -9 222.04 265.27 34.34 o 13 13 -9 181.90 154.85 32.99 o 12 14 -9 19.73 40.40 20.87 o 12 0 -8 486.16 535.68 34.67 o 14 0 -8 831.10 837.71 90.55 o 16 0 -8 396.89 372.99 28.28 o 18 0 -8 129.22 104.36 19.52 o 11 1 -8 229.17 222.10 12.13 o 13 1 -8 36.02 27.06 5.02 o 15 1 -8 32.77 24.60 6.41 o 17 1 -8 67.51 52.18 10.47 o 19 1 -8 39.10 37.37 10.47 o 8 2 -8 1148.76 1173.51 35.01 o 10 2 -8 345.34 336.27 10.46 o 12 2 -8 276.89 279.05 10.83 o 14 2 -8 256.99 259.12 17.79 o 16 2 -8 244.23 282.72 26.51 o 18 2 -8 288.93 269.82 25.25 o 9 3 -8 224.40 218.81 13.47 o 11 3 -8 740.17 722.80 38.04 o 13 3 -8 17.28 15.30 6.71 o 15 3 -8 599.64 650.34 29.84 o 17 3 -8 554.97 488.82 22.14 o 19 3 -8 130.48 134.15 17.17 o 10 4 -8 220.88 224.87 12.79 o 12 4 -8 273.91 267.06 24.24 o 14 4 -8 151.94 149.89 11.41 o 16 4 -8 61.78 60.01 9.55 o 18 4 -8 308.43 244.45 38.04 o 13 5 -8 287.60 318.39 20.38 o 15 5 -8 272.87 290.26 17.47 o 17 5 -8 401.20 359.85 19.46 o 12 6 -8 467.36 450.42 35.68 o 14 6 -8 5.41 8.08 7.44 o 16 6 -8 73.37 52.86 18.51 o 18 6 -8 303.06 248.31 34.67 o 13 7 -8 991.82 1003.85 61.94 o 15 7 -8 568.95 574.22 68.34 o 17 7 -8 271.49 244.33 23.64 o 12 8 -8 265.88 255.17 30.30 o 14 8 -8 0.34 12.12 7.34 o 16 8 -8 22.23 14.26 21.21 o 11 9 -8 450.00 410.70 37.03 o 13 9 -8 76.80 91.56 24.91 o 15 9 -8 110.17 136.52 18.05 o 17 9 -8 106.68 98.35 18.15 o 12 10 -8 463.56 420.12 41.07 o 14 10 -8 34.16 4.04 18.18 o 16 10 -8 47.22 33.37 19.86 o 11 11 -8 142.22 162.93 26.93 o 13 11 -8 3.11 -6.73 13.47 o 15 11 -8 125.18 137.44 38.71 o 10 12 -8 213.83 207.37 28.95 o 12 12 -8 948.58 985.67 66.65 o 14 12 -8 206.97 222.85 40.40 o 11 13 -8 61.45 63.29 21.54 o 13 13 -8 97.08 71.37 27.60 o 10 14 -8 511.07 481.39 45.78 o 12 14 -8 27.88 21.54 20.20 o 9 15 -8 313.53 343.37 39.05 o 11 15 -8 52.97 42.74 14.95 o 8 16 -8 45.01 42.82 14.37 o 10 16 -8 259.30 271.33 35.01 o 7 1 -7 1601.18 1462.35 43.09 o 9 1 -7 440.85 431.57 21.54 o 11 1 -7 567.93 587.48 15.33 o 13 1 -7 676.26 659.00 24.20 o 15 1 -7 837.22 887.83 27.62 o 17 1 -7 50.00 39.61 10.16 o 6 2 -7 48.40 51.17 6.06 o 8 2 -7 25.05 11.45 4.71 o 10 2 -7 185.49 188.52 14.14 o 12 2 -7 32.16 45.44 7.39 o 14 2 -7 798.59 746.30 31.81 o 16 2 -7 220.08 152.98 13.00 o 18 2 -7 16.75 4.65 7.28 o 5 3 -7 276.05 251.80 14.81 o 7 3 -7 2096.91 1997.60 58.57 o 9 3 -7 2411.67 2364.36 48.08 o 11 3 -7 562.09 588.12 17.65 o 13 3 -7 981.29 939.76 26.39 o 15 3 -7 86.16 92.61 10.10 o 17 3 -7 115.76 113.21 12.19 o 4 4 -7 1422.32 1343.85 47.13 o 6 4 -7 2656.87 2703.86 78.10 o 8 4 -7 1820.37 1883.14 51.17 o 10 4 -7 117.55 119.07 14.14 o 12 4 -7 1142.69 1127.42 28.48 o 14 4 -7 60.68 49.14 8.07 o 16 4 -7 299.30 285.53 17.14 o 18 4 -7 101.62 120.71 23.69 o 5 5 -7 443.80 454.46 22.22 o 9 5 -7 645.19 603.92 26.26 o 11 5 -7 367.49 374.21 17.19 o 13 5 -7 389.84 387.06 16.75 o 15 5 -7 229.07 263.70 15.54 o 17 5 -7 64.73 59.06 10.15 o 12 6 -7 197.29 232.79 29.62 o 14 6 -7 601.08 615.82 22.20 o 16 6 -7 703.08 658.13 25.60 o 18 6 -7 162.44 183.23 16.01 o 11 7 -7 119.60 125.90 21.54 o 13 7 -7 153.74 156.92 11.35 o 15 7 -7 110.38 108.44 11.39 o 17 7 -7 58.28 53.71 11.46 o 10 8 -7 1335.04 1170.82 59.92 o 12 8 -7 295.70 253.82 32.32 o 14 8 -7 282.73 315.06 35.68 o 16 8 -7 79.31 84.51 16.30 o 11 9 -7 362.50 351.45 35.68 o 13 9 -7 223.04 297.59 39.05 o 15 9 -7 153.28 130.98 18.18 o 17 9 -7 45.49 35.08 30.63 o 10 10 -7 33.32 31.64 14.14 o 12 10 -7 91.24 110.42 26.26 o 14 10 -7 151.30 171.12 19.66 o 16 10 -7 268.02 216.10 24.91 o 9 11 -7 645.39 711.65 47.13 o 11 11 -7 29.23 53.19 19.52 o 13 11 -7 174.93 202.65 35.68 o 15 11 -7 321.99 329.36 42.75 o 10 12 -7 169.45 204.00 29.62 o 12 12 -7 72.26 56.55 24.24 o 14 12 -7 23.64 7.44 9.27 o 9 13 -7 288.42 304.99 34.34 o 11 13 -7 275.98 277.44 23.76 o 13 13 -7 282.30 243.05 43.09 o 8 14 -7 246.21 284.79 33.66 o 10 14 -7 237.92 245.24 34.67 o 12 14 -7 120.24 129.27 33.66 o 14 14 -7 17.09 31.64 16.16 o 9 15 -7 45.92 5.16 9.96 o 11 15 -7 694.25 636.24 60.59 o 2 16 -7 6.26 0.67 16.16 o 4 16 -7 123.24 140.71 30.30 o 6 16 -7 99.90 138.69 27.60 o 8 16 -7 50.71 37.70 12.85 o 10 16 -7 182.85 224.94 54.53 o 5 17 -7 44.30 34.34 19.52 o 7 17 -7 92.31 101.00 18.57 o 9 17 -7 148.44 163.69 23.06 o 10 0 -6 373.53 390.61 16.48 o 12 0 -6 2928.82 3072.43 112.44 o 14 0 -6 473.11 522.03 25.02 o 16 0 -6 215.58 231.61 24.91 o 18 0 -6 12.65 14.14 11.45 o 9 1 -6 570.69 530.54 24.91 o 11 1 -6 74.98 69.00 6.18 o 13 1 -6 1573.93 1570.57 32.74 o 15 1 -6 122.91 144.48 11.95 o 17 1 -6 3.70 3.42 6.13 o 6 2 -6 1394.75 1287.29 38.38 o 8 2 -6 605.34 572.06 14.86 o 10 2 -6 185.80 159.36 7.83 o 12 2 -6 1048.26 1062.99 24.13 o 14 2 -6 200.35 181.52 14.98 o 16 2 -6 40.65 28.45 7.40 o 18 2 -6 92.07 88.44 13.78 o 3 3 -6 744.53 730.50 29.62 o 5 3 -6 547.51 538.62 21.54 o 7 3 -6 66.94 98.97 7.41 o 9 3 -6 37.63 37.87 3.98 o 11 3 -6 394.92 385.31 14.05 o 13 3 -6 935.63 944.80 40.74 o 15 3 -6 60.02 73.76 12.47 o 17 3 -6 163.40 159.09 13.99 o 0 4 -6 1166.06 1125.04 46.46 o 2 4 -6 230.12 206.69 14.81 o 4 4 -6 427.65 402.62 19.52 o 6 4 -6 2528.47 2514.90 52.85 o 8 4 -6 517.84 517.78 14.74 o 10 4 -6 408.05 391.52 10.77 o 12 4 -6 817.77 767.43 30.97 o 14 4 -6 2035.77 1958.12 60.36 o 16 4 -6 55.66 59.33 13.35 o 18 4 -6 29.14 27.59 8.73 o 1 5 -6 1020.67 965.47 41.74 o 3 5 -6 531.45 536.60 25.58 o 5 5 -6 956.52 942.58 33.66 o 7 5 -6 1003.79 1006.54 28.95 o 9 5 -6 443.75 430.71 11.37 o 11 5 -6 685.74 689.79 20.69 o 13 5 -6 2105.72 2097.67 46.55 o 15 5 -6 762.14 732.30 34.07 o 17 5 -6 88.56 105.05 12.57 o 2 6 -6 22.19 19.52 7.41 o 4 6 -6 804.36 764.16 31.64 o 8 6 -6 2350.95 2309.23 51.17 o 10 6 -6 99.35 103.99 8.90 o 12 6 -6 186.47 268.10 13.65 o 14 6 -6 78.06 84.48 12.45 o 16 6 -6 51.18 54.98 10.06 o 3 7 -6 2115.18 2037.32 69.35 o 9 7 -6 613.81 603.18 34.67 o 11 7 -6 25.12 28.28 6.56 o 13 7 -6 274.25 299.59 15.73 o 15 7 -6 327.92 373.47 19.22 o 17 7 -6 111.38 116.22 13.34 o 10 8 -6 378.29 370.97 33.66 o 12 8 -6 18.83 9.55 5.37 o 14 8 -6 34.03 36.03 7.90 o 16 8 -6 135.96 131.76 21.53 o 9 9 -6 265.86 241.03 27.60 o 11 9 -6 142.03 156.87 27.60 o 13 9 -6 426.23 479.77 19.86 o 15 9 -6 68.94 91.82 11.08 o 10 10 -6 879.21 884.01 56.55 o 12 10 -6 362.60 296.91 39.72 o 14 10 -6 23.70 23.01 39.72 o 16 10 -6 14.85 -4.04 15.49 o 9 11 -6 103.45 115.80 22.22 o 11 11 -6 57.15 38.38 18.85 o 13 11 -6 7.57 4.97 8.66 o 15 11 -6 251.02 282.67 30.30 o 8 12 -6 104.42 108.40 21.54 o 10 12 -6 203.89 191.00 18.55 o 12 12 -6 111.72 108.40 30.97 o 14 12 -6 258.78 297.62 37.70 o -3 13 -6 1.27 -10.10 13.47 o 7 13 -6 119.68 170.34 25.58 o 9 13 -6 21.68 34.14 11.12 o 11 13 -6 217.64 269.98 39.72 o 13 13 -6 9.67 -1.36 8.97 o -2 14 -6 150.69 133.98 28.28 o 8 14 -6 266.63 271.79 22.43 o 10 14 -6 760.53 746.45 37.85 o 12 14 -6 133.67 125.23 33.66 o -1 15 -6 139.08 165.62 30.97 o 1 15 -6 108.30 86.85 24.91 o 3 15 -6 185.80 166.97 29.62 o 5 15 -6 55.49 40.40 18.18 o 7 15 -6 46.69 33.84 19.19 o 9 15 -6 421.58 449.64 33.66 o 11 15 -6 82.57 53.19 27.60 o 13 15 -6 37.84 22.89 14.14 o 0 16 -6 61.89 57.90 22.89 o 2 16 -6 66.77 63.96 22.89 o 4 16 -6 135.32 130.61 27.60 o 6 16 -6 200.83 258.58 23.80 o 8 16 -6 467.20 436.85 31.15 o 10 16 -6 15.32 30.97 22.89 o 3 17 -6 257.86 264.60 38.38 o 5 17 -6 292.78 267.11 25.59 o 7 17 -6 328.13 365.56 29.73 o 9 17 -6 300.86 293.10 27.79 o 4 18 -6 66.39 74.36 16.78 o 6 18 -6 27.99 9.99 11.65 o 7 1 -5 899.05 915.35 20.80 o 9 1 -5 521.71 595.54 14.82 o 11 1 -5 118.26 109.14 7.81 o 13 1 -5 635.87 624.18 18.62 o 15 1 -5 239.36 252.56 15.44 o 17 1 -5 19.21 0.87 10.44 o 4 2 -5 1400.98 1424.64 43.09 o 6 2 -5 3526.56 3655.19 92.24 o 8 2 -5 2439.81 2521.70 42.55 o 10 2 -5 1570.60 1526.48 42.17 o 12 2 -5 2459.75 2478.22 52.55 o 14 2 -5 89.71 97.64 10.25 o 16 2 -5 3.79 6.58 5.79 o 3 3 -5 1009.18 1113.59 38.38 o 5 3 -5 737.83 674.76 15.82 o 7 3 -5 1749.41 1691.75 35.67 o 9 3 -5 3534.13 3438.74 51.33 o 11 3 -5 1104.05 1055.21 23.05 o 13 3 -5 934.23 895.84 27.20 o 15 3 -5 4.17 0.44 5.12 o 17 3 -5 28.94 24.90 7.81 o -2 4 -5 228.15 211.41 18.18 o 0 4 -5 1020.43 970.18 39.72 o 2 4 -5 1225.22 1245.55 43.76 o 4 4 -5 474.19 424.16 18.85 o 6 4 -5 1803.32 1852.17 49.15 o 8 4 -5 2798.95 2901.14 38.09 o 10 4 -5 1009.51 1018.84 21.03 o 12 4 -5 1534.45 1547.46 36.90 o 14 4 -5 81.44 94.13 10.46 o 16 4 -5 203.72 207.49 15.54 o -3 5 -5 965.10 939.89 45.78 o -1 5 -5 242.21 231.61 18.18 o 1 5 -5 51.79 52.52 8.75 o 3 5 -5 2022.63 2165.91 65.31 o 7 5 -5 193.89 214.84 6.46 o 9 5 -5 15.47 29.78 2.27 o 11 5 -5 1186.16 1201.02 29.96 o 13 5 -5 14.11 12.70 5.28 o 15 5 -5 28.96 30.26 7.67 o 17 5 -5 0.46 7.36 7.03 o -2 6 -5 2356.39 2400.89 84.16 o 0 6 -5 1524.70 1428.01 55.88 o 2 6 -5 2346.03 2342.31 74.06 o 4 6 -5 4837.76 4913.53 138.02 o 6 6 -5 3969.37 4083.33 82.14 o 8 6 -5 147.45 152.62 7.36 o 10 6 -5 543.16 559.10 31.98 o 12 6 -5 1065.64 1049.47 42.08 o 14 6 -5 502.35 539.06 21.82 o 16 6 -5 319.43 303.21 19.14 o -1 7 -5 723.07 716.36 37.03 o 1 7 -5 313.33 307.68 20.20 o 3 7 -5 160.80 148.12 12.79 o 7 7 -5 291.57 308.89 15.15 o 9 7 -5 9.99 4.64 2.93 o 11 7 -5 24.23 39.46 6.57 o 13 7 -5 32.82 40.77 7.73 o 15 7 -5 1.30 1.87 6.38 o 17 7 -5 167.19 162.88 19.06 o 0 8 -5 419.35 407.33 26.26 o 2 8 -5 1177.45 1162.74 47.13 o 8 8 -5 396.11 397.47 15.68 o 10 8 -5 404.61 385.20 27.94 o 12 8 -5 152.03 153.13 11.61 o 14 8 -5 120.00 121.73 12.09 o 16 8 -5 107.57 115.09 13.20 o 7 9 -5 211.25 228.24 24.24 o 9 9 -5 846.53 843.68 27.19 o 11 9 -5 663.90 672.66 22.23 o 13 9 -5 38.12 20.67 8.84 o 15 9 -5 162.33 186.79 15.78 o -6 10 -5 114.08 107.72 23.56 o 8 10 -5 43.92 41.74 15.49 o 10 10 -5 229.82 222.79 11.97 o 12 10 -5 70.47 65.72 10.06 o 14 10 -5 46.02 34.77 8.29 o 16 10 -5 236.75 216.66 16.83 o -5 11 -5 80.50 41.07 18.18 o 7 11 -5 286.73 264.60 28.28 o 9 11 -5 273.87 270.63 19.67 o 11 11 -5 164.03 162.26 30.97 o 13 11 -5 258.41 279.95 16.68 o 15 11 -5 22.31 17.21 7.53 o -4 12 -5 124.47 142.73 26.26 o 6 12 -5 31.61 31.64 13.47 o 8 12 -5 4.75 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