#------------------------------------------------------------------------------ #$Date: 2009-10-12 18:56:40 +0300 (Mon, 12 Oct 2009) $ #$Revision: 830 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2223251.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_2223251_Fobs loop_ _publ_author_name 'Choi, Hong Dae' 'Seo, Pil Ja' 'Son, Byeng Wha' 'Lee, Uk' _publ_section_title ; 5-(4-Bromophenyl)-2-methyl-3-methylsulfinyl-1-benzofuran ; _journal_coeditor_code ZL2233 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2269 _journal_volume 65 _journal_year 2009 _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 99.399 _cell_angle_gamma 90.000 _cell_length_a 11.4100 _cell_length_b 7.9508 _cell_length_c 15.7280 _exptl_crystal_F_000 704.00 _reflns_d_resolution_high 0.7701 _[local]_cod_data_source_file zl2233Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 09D IN P2(1)/C' _shelx_refln_list_code 4 _shelx_f_calc_maximum 257.40 _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 4481.03 4379.04 82.11 o 2 0 0 258.52 295.19 8.80 o 3 0 0 19341.44 18167.47 807.87 o 4 0 0 4812.28 4974.43 175.70 o 5 0 0 13.35 13.98 3.34 o 6 0 0 1708.62 1906.13 48.13 o 7 0 0 1448.26 1494.77 23.33 o 8 0 0 506.27 444.50 17.59 o 9 0 0 711.89 737.03 45.45 o 10 0 0 2454.72 2597.60 66.47 o 11 0 0 902.44 838.17 43.50 o 12 0 0 1021.55 1018.52 51.81 o 13 0 0 2168.42 2347.37 76.73 o 14 0 0 347.17 340.65 42.03 o 1 1 0 2241.50 2189.61 47.98 o 2 1 0 353.56 372.09 4.29 o 3 1 0 58.18 70.91 3.82 o 4 1 0 440.06 402.35 5.96 o 5 1 0 9.54 8.96 2.69 o 6 1 0 835.34 877.14 13.42 o 7 1 0 242.78 254.54 7.21 o 8 1 0 247.79 227.90 7.71 o 9 1 0 168.39 178.16 9.14 o 10 1 0 128.19 132.99 12.48 o 11 1 0 82.39 89.61 16.97 o 12 1 0 22.09 30.44 16.23 o 13 1 0 0.14 -6.25 16.54 o 14 1 0 4.00 -8.42 18.31 o 0 2 0 66255.02 58384.30 1174.87 o 1 2 0 3456.36 3448.22 51.29 o 2 2 0 63.46 78.71 3.01 o 3 2 0 7553.10 7637.58 109.21 o 4 2 0 2396.70 2256.71 23.46 o 5 2 0 65.71 69.63 7.65 o 6 2 0 64.86 114.91 8.47 o 7 2 0 17.46 19.30 4.80 o 8 2 0 5.11 19.53 9.24 o 9 2 0 3465.33 3380.65 86.19 o 10 2 0 1059.54 1101.38 26.20 o 11 2 0 368.42 325.67 18.46 o 12 2 0 1060.30 1075.23 29.61 o 13 2 0 2292.81 2493.40 55.98 o 14 2 0 323.30 331.95 30.24 o 1 3 0 1940.51 2150.36 20.18 o 2 3 0 615.43 639.19 15.70 o 3 3 0 1576.46 1591.45 30.60 o 4 3 0 1106.64 1062.92 16.43 o 5 3 0 220.89 203.92 5.72 o 6 3 0 683.31 706.80 11.32 o 7 3 0 1485.21 1494.77 27.02 o 8 3 0 783.28 750.79 16.76 o 9 3 0 35.62 22.24 7.67 o 10 3 0 391.55 385.40 18.04 o 11 3 0 280.13 286.14 18.34 o 12 3 0 64.58 85.90 14.34 o 13 3 0 15.97 -10.87 13.53 o 0 4 0 13494.17 13559.16 244.26 o 1 4 0 6304.70 6263.40 57.60 o 2 4 0 941.73 930.27 22.55 o 3 4 0 2149.95 2131.43 40.13 o 4 4 0 4531.38 4387.85 76.97 o 5 4 0 141.20 144.82 7.12 o 6 4 0 69.43 52.96 7.13 o 7 4 0 177.48 179.01 10.45 o 8 4 0 113.08 130.29 11.57 o 9 4 0 833.49 842.63 19.80 o 10 4 0 540.53 549.56 21.03 o 11 4 0 265.60 271.87 18.99 o 12 4 0 451.65 427.99 22.42 o 13 4 0 850.64 921.33 31.30 o 1 5 0 8.37 13.69 3.79 o 2 5 0 150.53 180.10 7.19 o 3 5 0 2181.38 2240.48 44.10 o 4 5 0 585.57 546.58 19.80 o 5 5 0 219.70 214.91 12.93 o 6 5 0 1398.42 1367.26 25.66 o 7 5 0 1637.66 1611.57 24.46 o 8 5 0 618.14 659.15 21.50 o 9 5 0 52.94 54.80 11.84 o 10 5 0 201.15 226.92 17.18 o 11 5 0 206.66 223.60 22.80 o 12 5 0 53.37 51.56 19.69 o 0 6 0 460.94 453.17 18.62 o 1 6 0 877.10 841.41 16.44 o 2 6 0 280.60 270.65 10.89 o 3 6 0 795.53 781.47 19.86 o 4 6 0 2008.26 1948.56 48.84 o 5 6 0 11.39 16.54 10.56 o 6 6 0 318.17 300.13 20.73 o 7 6 0 0.45 -0.75 12.24 o 8 6 0 102.73 106.39 16.58 o 9 6 0 132.75 146.55 15.40 o 10 6 0 370.58 380.94 21.50 o 11 6 0 21.83 11.68 17.93 o 1 7 0 158.57 158.23 10.53 o 2 7 0 945.36 959.07 23.21 o 3 7 0 1810.89 1814.82 30.94 o 4 7 0 195.32 189.54 18.47 o 5 7 0 10.78 19.26 13.65 o 6 7 0 1012.74 1010.63 34.21 o 7 7 0 215.35 181.37 19.79 o 8 7 0 549.28 543.45 29.37 o 9 7 0 626.04 601.26 31.24 o 10 7 0 264.26 276.37 26.44 o 0 8 0 18.64 8.31 17.59 o 1 8 0 794.19 762.51 23.19 o 2 8 0 6.15 12.57 10.42 o 3 8 0 93.09 86.36 12.94 o 4 8 0 41.44 36.00 14.85 o 5 8 0 41.66 51.88 16.41 o 6 8 0 80.49 67.46 17.80 o 7 8 0 12.74 4.54 15.65 o 8 8 0 32.41 1.45 16.07 o 9 8 0 79.93 75.75 30.79 o 1 9 0 43.57 42.88 16.76 o 2 9 0 167.31 193.70 17.23 o 3 9 0 518.21 561.44 29.62 o 4 9 0 32.67 55.65 17.94 o 5 9 0 91.85 100.53 20.35 o 6 9 0 389.72 386.94 29.47 o 7 9 0 169.91 236.06 36.17 o 0 10 0 351.85 413.47 44.96 o 1 10 0 23.93 16.92 18.51 o 2 10 0 142.34 232.64 37.63 o 3 10 0 124.15 94.33 31.77 o -14 1 1 20.85 -8.61 17.61 o -13 1 1 622.17 692.42 33.68 o -12 1 1 273.67 265.00 15.23 o -11 1 1 72.38 65.20 12.37 o -10 1 1 2429.50 2399.00 35.75 o -9 1 1 4102.39 3966.29 30.52 o -8 1 1 3748.83 3733.04 37.10 o -7 1 1 5451.52 5391.13 67.72 o -6 1 1 6070.89 5690.01 83.86 o -5 1 1 13289.19 13002.84 103.09 o -4 1 1 3045.73 3077.08 46.97 o -3 1 1 28.03 37.75 2.76 o -2 1 1 2345.00 2443.38 44.30 o -1 1 1 3.81 34.99 2.18 o 0 1 1 129.72 196.73 6.35 o 1 1 1 22.65 59.79 3.23 o 2 1 1 128.38 141.50 2.66 o 3 1 1 17204.56 17060.33 256.49 o 4 1 1 14118.97 14188.95 222.49 o 5 1 1 18596.02 20327.06 364.99 o 6 1 1 1701.52 1647.61 23.07 o 7 1 1 2304.65 2070.13 36.75 o 8 1 1 7353.00 6785.89 96.32 o 9 1 1 2098.00 2104.50 36.40 o 10 1 1 449.19 462.53 18.66 o 11 1 1 1581.14 1676.62 32.47 o 12 1 1 473.41 548.05 51.81 o 13 1 1 39.78 38.85 18.66 o 14 1 1 13.70 19.55 19.35 o -14 2 1 138.28 141.10 22.96 o -13 2 1 80.64 92.11 20.54 o -12 2 1 128.47 141.89 16.90 o -11 2 1 361.91 318.71 18.67 o -10 2 1 138.70 145.62 13.43 o -9 2 1 227.92 212.79 13.63 o -8 2 1 724.22 728.20 13.28 o -7 2 1 52.47 54.42 5.39 o -6 2 1 352.93 407.03 9.09 o -5 2 1 16.68 24.67 4.11 o -4 2 1 575.73 554.89 6.51 o -3 2 1 2526.89 2572.62 40.65 o -2 2 1 2190.86 2169.31 18.72 o -1 2 1 891.64 957.07 11.96 o 0 2 1 366.35 403.40 4.84 o 1 2 1 2042.37 2032.22 35.06 o 2 2 1 369.72 358.52 8.04 o 3 2 1 61.68 82.04 3.36 o 4 2 1 927.51 1020.75 13.12 o 5 2 1 1875.73 2013.37 17.10 o 6 2 1 6.10 6.85 4.31 o 7 2 1 9.99 3.78 4.17 o 8 2 1 1.73 3.82 5.77 o 9 2 1 238.29 241.98 14.92 o 10 2 1 90.39 95.48 12.53 o 11 2 1 40.85 51.79 12.40 o 12 2 1 25.72 12.77 12.51 o 13 2 1 22.28 35.93 18.49 o 14 2 1 5.40 -9.77 24.93 o -14 3 1 1.60 -15.23 15.23 o -13 3 1 413.78 495.22 24.15 o -12 3 1 379.78 397.22 21.29 o -11 3 1 30.15 49.46 12.21 o -10 3 1 756.47 766.47 23.11 o -9 3 1 2367.82 2288.97 28.41 o -8 3 1 4360.99 4352.67 38.95 o -7 3 1 492.17 478.56 18.13 o -6 3 1 5492.62 5243.50 53.18 o -5 3 1 12707.38 13029.13 246.12 o -4 3 1 2955.06 3239.47 48.81 o -3 3 1 366.66 319.76 6.76 o -2 3 1 4942.19 4835.13 64.50 o -1 3 1 9.85 16.71 2.70 o 0 3 1 1188.32 1135.51 8.82 o 1 3 1 707.41 836.46 15.45 o 2 3 1 84.32 100.12 4.77 o 3 3 1 1733.79 1811.72 13.88 o 4 3 1 6282.49 5924.90 112.09 o 5 3 1 3745.31 3719.96 47.62 o 6 3 1 1633.10 1635.39 20.47 o 7 3 1 4170.45 4044.54 42.48 o 8 3 1 3134.49 2956.04 33.86 o 9 3 1 823.35 836.49 18.89 o 10 3 1 57.45 81.37 12.82 o 11 3 1 718.19 705.39 24.23 o 12 3 1 77.90 85.95 14.86 o 13 3 1 26.03 8.59 14.39 o -13 4 1 15.65 1.99 14.92 o -12 4 1 330.51 328.44 20.95 o -11 4 1 419.30 383.24 20.30 o -10 4 1 13.44 6.19 10.22 o -9 4 1 1008.41 967.34 20.67 o -8 4 1 1160.24 1165.41 21.20 o -7 4 1 14.76 24.98 6.82 o -6 4 1 400.47 434.26 14.46 o -5 4 1 672.47 779.42 14.56 o -4 4 1 535.69 494.24 11.45 o -3 4 1 1454.09 1414.93 27.36 o -2 4 1 4402.87 4648.93 60.52 o -1 4 1 489.54 491.05 8.30 o 0 4 1 764.26 682.75 8.24 o 1 4 1 2649.37 2619.16 36.85 o 2 4 1 333.97 251.08 7.05 o 3 4 1 1723.33 1882.50 48.25 o 4 4 1 944.69 992.58 16.32 o 5 4 1 575.22 546.29 10.85 o 6 4 1 319.26 382.58 12.06 o 7 4 1 691.82 681.29 16.00 o 8 4 1 276.99 290.44 13.05 o 9 4 1 177.24 168.26 11.96 o 10 4 1 136.28 123.09 13.99 o 11 4 1 166.41 183.93 16.84 o 12 4 1 77.01 93.95 15.69 o 13 4 1 229.92 275.97 21.45 o -12 5 1 60.52 53.06 18.97 o -11 5 1 15.74 2.02 15.01 o -10 5 1 12.41 20.03 10.21 o -9 5 1 1661.43 1695.55 27.62 o -8 5 1 262.12 269.23 13.73 o -7 5 1 74.98 78.82 10.89 o -6 5 1 3549.81 3306.87 81.01 o -5 5 1 3839.38 3757.92 63.92 o -4 5 1 64.31 71.11 7.50 o -3 5 1 529.65 511.71 10.33 o -2 5 1 2534.70 2464.29 24.94 o -1 5 1 473.83 516.99 10.13 o 0 5 1 1493.97 1469.91 15.73 o 1 5 1 645.03 600.76 10.81 o 2 5 1 193.71 223.28 7.88 o 3 5 1 183.47 188.20 7.44 o 4 5 1 6589.78 6307.38 160.13 o 5 5 1 1910.06 1832.74 52.18 o 6 5 1 81.24 88.23 10.67 o 7 5 1 4232.88 4120.64 100.37 o 8 5 1 2903.01 2854.81 48.58 o 9 5 1 8.08 1.67 11.45 o 10 5 1 53.72 57.70 13.62 o 11 5 1 219.67 255.63 24.32 o 12 5 1 191.54 207.40 24.69 o -11 6 1 299.62 314.74 39.10 o -10 6 1 1.58 -10.20 14.31 o -9 6 1 1.67 -1.62 13.46 o -8 6 1 478.38 481.55 29.57 o -7 6 1 129.34 125.83 29.81 o -6 6 1 26.24 32.16 12.77 o -5 6 1 117.76 129.27 14.81 o -4 6 1 331.42 354.03 15.15 o -3 6 1 2088.29 2103.83 40.28 o -2 6 1 765.14 756.61 16.74 o -1 6 1 748.89 750.13 15.81 o 0 6 1 760.99 754.58 15.87 o 1 6 1 2966.50 2934.59 51.07 o 2 6 1 745.86 732.64 19.16 o 3 6 1 218.03 240.03 13.58 o 4 6 1 431.52 459.52 31.24 o 5 6 1 719.32 702.75 20.57 o 6 6 1 57.89 63.78 11.28 o 7 6 1 62.08 57.32 11.91 o 8 6 1 36.19 40.56 11.81 o 9 6 1 8.20 10.29 11.94 o 10 6 1 186.56 188.66 17.07 o 11 6 1 188.35 204.45 25.66 o -10 7 1 29.67 27.37 17.62 o -9 7 1 755.65 741.05 41.79 o -8 7 1 208.96 211.73 22.63 o -7 7 1 76.47 78.28 16.23 o -6 7 1 1214.13 1056.15 47.90 o -5 7 1 1746.62 1707.96 40.77 o -4 7 1 28.68 24.99 12.77 o -3 7 1 160.39 165.01 13.75 o -2 7 1 1331.78 1288.04 26.18 o -1 7 1 8.09 1.42 6.74 o 0 7 1 1079.18 1110.77 20.67 o 1 7 1 22.64 28.16 9.25 o 2 7 1 124.70 132.69 12.16 o 3 7 1 6.98 1.17 8.61 o 4 7 1 637.60 601.01 28.35 o 5 7 1 5.14 9.85 12.93 o 6 7 1 135.80 122.91 18.32 o 7 7 1 1306.18 1266.82 38.87 o 8 7 1 278.59 281.67 24.87 o 9 7 1 55.89 39.80 18.14 o 10 7 1 68.27 40.32 19.35 o -9 8 1 43.19 34.33 19.00 o -8 8 1 134.59 86.76 19.87 o -7 8 1 75.87 47.81 17.80 o -6 8 1 419.75 473.02 51.56 o -5 8 1 382.61 400.40 28.59 o -4 8 1 154.81 159.98 19.52 o -3 8 1 404.01 429.09 19.34 o -2 8 1 187.14 220.82 16.35 o -1 8 1 314.56 300.71 16.75 o 0 8 1 724.43 728.81 23.04 o 1 8 1 1788.89 1835.56 33.74 o 2 8 1 411.86 441.74 20.01 o 3 8 1 351.56 349.10 18.46 o 4 8 1 241.67 253.79 21.94 o 5 8 1 12.38 7.82 14.51 o 6 8 1 6.84 -11.23 13.49 o 7 8 1 106.75 88.75 19.16 o 8 8 1 14.89 7.90 16.84 o 9 8 1 49.74 49.36 25.90 o -7 9 1 3.98 -22.48 22.48 o -6 9 1 371.20 317.91 27.62 o -5 9 1 31.89 16.50 18.08 o -4 9 1 266.97 267.79 24.49 o -3 9 1 47.08 58.40 16.84 o -2 9 1 281.65 288.85 25.16 o -1 9 1 81.23 79.74 17.08 o 0 9 1 779.60 803.47 33.52 o 1 9 1 75.78 68.85 17.43 o 2 9 1 45.79 51.20 13.82 o 3 9 1 163.81 138.92 32.26 o 4 9 1 612.31 590.44 31.36 o 5 9 1 1.22 13.29 16.92 o 6 9 1 65.42 15.65 17.39 o -3 10 1 169.14 212.11 36.65 o -2 10 1 241.62 245.34 37.63 o -1 10 1 11.83 5.35 24.68 o 0 10 1 257.40 255.28 26.08 o 1 10 1 593.69 692.57 35.41 o 2 10 1 11.41 23.46 26.39 o 3 10 1 2.06 13.68 25.90 o -14 0 2 781.40 741.40 51.32 o -13 0 2 576.58 604.56 43.01 o -12 0 2 652.51 683.73 42.03 o -11 0 2 1859.91 1845.14 49.00 o -10 0 2 933.14 899.11 56.99 o -9 0 2 147.23 167.52 11.46 o -8 0 2 1173.79 1111.93 38.03 o -7 0 2 1086.76 1045.86 25.11 o -6 0 2 3570.82 3820.38 58.83 o -5 0 2 2791.23 2480.26 39.57 o -4 0 2 3575.14 3407.34 53.87 o -3 0 2 1415.35 1445.29 40.28 o -2 0 2 24397.02 24292.79 728.21 o -1 0 2 10388.42 10278.50 62.56 o 0 0 2 588.96 590.88 10.75 o 1 0 2 7771.26 8021.29 400.27 o 2 0 2 20432.56 19682.30 1085.72 o 3 0 2 3531.66 3478.37 185.72 o 4 0 2 187.12 204.99 12.71 o 5 0 2 5647.76 6297.84 214.31 o 6 0 2 28.35 11.18 6.42 o 7 0 2 1015.10 1064.49 37.14 o 8 0 2 5068.38 4912.31 78.44 o 9 0 2 1066.22 1075.92 27.61 o 10 0 2 166.02 124.63 23.95 o 11 0 2 3164.79 2973.44 76.73 o 12 0 2 2894.88 2865.92 79.17 o 13 0 2 546.92 635.35 47.90 o 14 0 2 734.07 739.45 54.25 o -14 1 2 45.24 78.99 21.60 o -13 1 2 2.09 -15.72 15.72 o -12 1 2 5.76 6.45 9.39 o -11 1 2 67.11 63.46 9.79 o -10 1 2 574.37 533.94 18.63 o -9 1 2 437.13 449.73 14.28 o -8 1 2 384.44 396.50 10.62 o -7 1 2 6.68 9.61 4.39 o -6 1 2 266.66 333.81 8.08 o -5 1 2 1466.99 1549.78 17.79 o -4 1 2 1.10 4.72 2.71 o -3 1 2 2635.45 2681.95 48.16 o -2 1 2 1523.86 1614.87 31.90 o -1 1 2 4765.08 4950.26 126.60 o 0 1 2 1429.01 1535.99 14.46 o 1 1 2 2174.51 2186.13 27.26 o 2 1 2 320.89 318.97 6.77 o 3 1 2 487.02 530.62 10.41 o 4 1 2 4.38 6.66 2.90 o 5 1 2 25.29 29.43 4.59 o 6 1 2 41.69 56.15 5.54 o 7 1 2 19.16 22.44 5.28 o 8 1 2 171.24 170.14 12.09 o 9 1 2 349.49 354.23 16.00 o 10 1 2 200.70 222.82 14.94 o 11 1 2 0.71 -7.79 13.08 o 12 1 2 4.24 0.29 15.45 o 13 1 2 22.34 20.80 18.14 o 14 1 2 2.59 -17.54 18.12 o -14 2 2 639.65 631.54 34.70 o -13 2 2 330.35 317.72 23.28 o -12 2 2 532.70 537.36 27.82 o -11 2 2 3264.00 3196.81 44.08 o -10 2 2 777.69 813.66 23.18 o -9 2 2 401.12 381.32 13.56 o -8 2 2 151.11 154.52 8.18 o -7 2 2 47.13 42.09 5.21 o -6 2 2 2163.53 2241.15 30.69 o -5 2 2 3426.08 3327.19 26.84 o -4 2 2 1678.69 1718.10 20.60 o -3 2 2 4016.78 4161.95 83.12 o -2 2 2 12741.69 12450.07 185.95 o -1 2 2 24694.51 24072.62 301.22 o 0 2 2 30112.06 29759.00 310.29 o 1 2 2 7635.05 7585.60 100.44 o 2 2 2 17544.45 17198.08 249.08 o 3 2 2 3121.91 3155.54 49.03 o 4 2 2 105.07 111.40 7.69 o 5 2 2 2426.84 2569.67 31.18 o 6 2 2 2037.18 1991.15 27.02 o 7 2 2 272.05 285.32 13.14 o 8 2 2 1017.95 975.01 21.94 o 9 2 2 18.00 6.20 9.06 o 10 2 2 86.56 106.86 12.70 o 11 2 2 2747.04 2616.95 40.84 o 12 2 2 1730.34 1810.17 46.64 o 13 2 2 181.14 198.36 24.69 o 14 2 2 543.34 544.93 48.87 o -14 3 2 7.89 33.27 13.15 o -13 3 2 0.81 -6.34 12.88 o -12 3 2 68.59 58.92 14.84 o -11 3 2 170.60 168.38 15.69 o -10 3 2 12.54 5.18 9.61 o -9 3 2 847.17 885.28 19.00 o -8 3 2 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