#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/43/2234332.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_2234332_Fobs loop_ _publ_author_name 'Choi, Hong Dae' 'Seo, Pil Ja' 'Lee, Uk' _publ_section_title ; 3-(3-Chlorophenylsulfinyl)-2,5,7-trimethyl-1-benzofuran ; _journal_coeditor_code LR2053 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o943 _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 112.965 _cell_angle_beta 99.114 _cell_angle_gamma 103.698 _cell_length_a 6.1701 _cell_length_b 11.6670 _cell_length_c 12.1123 _exptl_crystal_F_000 332.00 _reflns_d_resolution_high 0.7672 _[local]_cod_data_source_file lr2053Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1140 IN P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 165.40 _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, -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 7067.02 6316.98 83.37 o 2 0 0 2072.15 2057.38 24.30 o 3 0 0 36.20 50.30 1.22 o 4 0 0 4.00 3.67 0.39 o 5 0 0 54.27 49.97 2.00 o 6 0 0 132.02 125.55 2.25 o 7 0 0 71.18 73.90 2.69 o -7 1 0 16.15 15.84 1.41 o -6 1 0 7.33 9.34 0.62 o -5 1 0 76.37 79.56 1.51 o -4 1 0 24.89 30.45 0.91 o -3 1 0 1.73 3.41 0.32 o -2 1 0 184.46 179.36 2.54 o -1 1 0 839.07 853.50 13.23 o 0 1 0 2182.50 1961.05 25.49 o 1 1 0 215.64 189.66 2.52 o 2 1 0 851.11 941.29 12.31 o 3 1 0 17.63 42.78 1.11 o 4 1 0 395.22 397.22 5.01 o 5 1 0 24.96 22.48 0.88 o 6 1 0 1.35 1.41 0.47 o 7 1 0 80.92 95.86 7.10 o -7 2 0 4.14 2.77 1.06 o -6 2 0 1.52 2.49 0.81 o -5 2 0 3.21 4.51 0.31 o -4 2 0 566.65 546.92 5.28 o -3 2 0 84.64 61.20 0.85 o -2 2 0 624.74 643.44 9.10 o -1 2 0 308.81 287.72 2.60 o 0 2 0 199.48 213.57 2.30 o 1 2 0 1615.25 1724.96 16.47 o 2 2 0 43.88 60.20 2.40 o 3 2 0 228.22 234.29 3.21 o 4 2 0 4.29 2.51 0.48 o 5 2 0 195.46 183.09 3.99 o 6 2 0 54.91 51.52 1.47 o -7 3 0 15.37 20.84 1.79 o -6 3 0 167.80 157.55 5.53 o -5 3 0 131.65 122.86 2.72 o -4 3 0 553.66 574.91 6.54 o -3 3 0 266.07 286.22 3.80 o -2 3 0 6.55 6.61 0.22 o -1 3 0 2.37 4.19 0.34 o 0 3 0 4919.01 4377.99 43.14 o 1 3 0 202.62 194.69 3.53 o 2 3 0 639.69 646.87 6.46 o 3 3 0 458.08 481.55 5.22 o 4 3 0 226.09 215.49 3.30 o 5 3 0 3.49 2.10 0.56 o 6 3 0 0.18 1.79 0.57 o -7 4 0 46.68 44.96 2.60 o -6 4 0 5.32 5.32 1.02 o -5 4 0 588.69 564.50 11.42 o -4 4 0 1020.52 1050.83 12.92 o -3 4 0 5.94 3.91 0.55 o -2 4 0 0.66 0.18 0.10 o -1 4 0 6.43 5.76 0.32 o 0 4 0 11.96 10.66 0.62 o 1 4 0 81.03 98.95 1.59 o 2 4 0 197.10 149.77 1.78 o 3 4 0 218.97 200.53 2.32 o 4 4 0 831.99 820.47 9.47 o 5 4 0 13.40 15.94 0.81 o 6 4 0 0.00 -0.03 0.36 o -7 5 0 26.85 24.23 2.34 o -6 5 0 21.32 18.76 1.69 o -5 5 0 217.37 216.08 5.48 o -4 5 0 1540.65 1534.27 27.13 o -3 5 0 121.81 111.74 1.49 o -2 5 0 788.02 890.12 8.66 o -1 5 0 557.01 525.94 4.96 o 0 5 0 144.42 122.96 1.63 o 1 5 0 11.19 12.15 0.53 o 2 5 0 23.62 17.92 0.58 o 3 5 0 214.11 224.85 3.25 o 4 5 0 47.96 46.86 1.58 o 5 5 0 2.03 2.57 0.48 o 6 5 0 25.07 22.53 1.20 o -7 6 0 4.09 3.07 1.60 o -6 6 0 0.44 1.06 0.71 o -5 6 0 14.32 11.57 1.27 o -4 6 0 138.37 130.01 2.72 o -3 6 0 189.57 190.82 2.20 o -2 6 0 67.43 71.70 1.22 o -1 6 0 80.17 78.57 1.25 o 0 6 0 1675.89 1677.80 16.10 o 1 6 0 402.27 430.68 5.86 o 2 6 0 92.68 99.13 2.19 o 3 6 0 388.05 372.82 6.31 o 4 6 0 96.08 95.93 2.02 o 5 6 0 0.22 -0.20 0.36 o -7 7 0 14.92 18.37 1.89 o -6 7 0 0.09 -0.30 0.71 o -5 7 0 563.26 505.56 11.17 o -4 7 0 528.68 495.27 8.02 o -3 7 0 262.94 254.18 3.47 o -2 7 0 141.20 132.28 2.17 o -1 7 0 12.37 12.22 0.57 o 0 7 0 46.73 42.19 0.97 o 1 7 0 9.41 11.08 0.65 o 2 7 0 50.83 42.82 1.27 o 3 7 0 0.27 0.18 0.34 o 4 7 0 73.45 69.96 1.77 o 5 7 0 0.04 -0.20 0.45 o -7 8 0 0.03 0.26 0.93 o -6 8 0 0.24 0.30 0.87 o -5 8 0 41.90 37.17 3.08 o -4 8 0 344.06 321.63 4.54 o -3 8 0 236.08 230.02 3.08 o -2 8 0 34.54 36.12 1.03 o -1 8 0 518.32 470.50 5.18 o 0 8 0 18.81 19.53 0.68 o 1 8 0 34.13 37.86 1.47 o 2 8 0 4.39 3.89 0.56 o 3 8 0 14.95 14.38 0.89 o 4 8 0 2.87 1.11 0.75 o -7 9 0 5.17 6.78 1.53 o -6 9 0 46.72 50.15 2.76 o -5 9 0 4.27 9.33 1.35 o -4 9 0 1.36 0.57 0.35 o -3 9 0 64.06 63.23 1.72 o -2 9 0 450.50 459.27 5.57 o -1 9 0 62.46 65.67 1.84 o 0 9 0 181.92 161.82 3.13 o 1 9 0 55.37 55.77 1.59 o 2 9 0 49.03 47.56 1.53 o 3 9 0 173.38 173.67 5.25 o 4 9 0 48.95 49.28 1.74 o -7 10 0 19.17 20.38 2.24 o -6 10 0 41.63 42.01 5.53 o -5 10 0 269.61 263.07 5.29 o -4 10 0 178.16 171.65 3.25 o -3 10 0 37.88 39.59 1.49 o -2 10 0 190.31 184.06 4.21 o -1 10 0 128.12 121.73 3.41 o 0 10 0 8.41 16.12 1.05 o 1 10 0 14.11 13.75 0.95 o 2 10 0 0.96 0.84 0.54 o 3 10 0 6.04 4.44 0.94 o -6 11 0 10.78 13.78 1.81 o -5 11 0 72.17 75.58 4.45 o -4 11 0 128.62 128.82 3.29 o -3 11 0 137.61 138.99 3.23 o -2 11 0 34.00 31.25 1.26 o -1 11 0 953.52 928.77 10.57 o 0 11 0 279.89 280.88 4.95 o 1 11 0 30.32 30.68 1.37 o 2 11 0 12.71 17.31 1.17 o -6 12 0 34.14 38.23 8.83 o -5 12 0 1.97 3.96 1.09 o -4 12 0 7.98 7.55 0.90 o -3 12 0 78.70 75.07 2.23 o -2 12 0 69.86 78.40 2.33 o -1 12 0 0.34 0.54 0.46 o 0 12 0 24.25 22.93 1.59 o 1 12 0 13.09 12.93 1.20 o -5 13 0 43.39 47.48 2.55 o -4 13 0 17.16 15.41 1.22 o -3 13 0 16.90 15.56 1.81 o -2 13 0 45.28 47.23 1.89 o -1 13 0 10.22 11.12 1.25 o 0 13 0 10.38 11.49 1.36 o 1 -14 1 45.39 45.37 4.57 o 2 -14 1 23.61 22.33 1.44 o 3 -14 1 0.01 -0.58 0.82 o 4 -14 1 0.12 -0.10 0.68 o 0 -13 1 0.61 0.88 0.77 o 1 -13 1 65.06 68.12 2.55 o 2 -13 1 77.17 73.42 2.30 o 3 -13 1 2.25 2.74 1.16 o 4 -13 1 73.54 84.88 2.50 o 5 -13 1 102.72 102.45 5.11 o -2 -12 1 105.91 103.30 2.91 o -1 -12 1 0.00 -0.05 0.54 o 0 -12 1 86.66 85.91 2.49 o 1 -12 1 5.26 6.01 0.63 o 2 -12 1 135.14 128.86 3.08 o 3 -12 1 1.06 1.19 0.58 o 4 -12 1 4.81 4.30 0.76 o 5 -12 1 132.74 130.55 7.98 o 6 -12 1 95.30 94.23 4.13 o -2 -11 1 106.51 108.40 3.63 o -1 -11 1 34.13 34.12 2.18 o 0 -11 1 0.27 -0.08 0.52 o 1 -11 1 0.52 0.54 0.54 o 2 -11 1 1.03 0.94 0.51 o 3 -11 1 1.95 1.64 1.17 o 4 -11 1 39.59 42.93 1.43 o 5 -11 1 46.54 52.74 2.40 o 6 -11 1 1.17 1.42 1.12 o -3 -10 1 63.98 64.20 1.93 o -2 -10 1 17.09 15.81 1.03 o -1 -10 1 44.26 45.66 1.67 o 0 -10 1 45.72 44.41 1.72 o 1 -10 1 82.15 79.88 1.56 o 2 -10 1 334.71 340.29 4.44 o 3 -10 1 268.53 259.93 4.13 o 4 -10 1 14.99 17.93 0.88 o 5 -10 1 269.36 275.43 7.07 o 6 -10 1 5.57 2.61 1.28 o 7 -10 1 27.48 26.98 2.33 o -4 -9 1 7.76 7.26 0.92 o -3 -9 1 341.20 333.94 4.96 o -2 -9 1 113.40 106.11 2.25 o -1 -9 1 2.60 2.31 0.51 o 0 -9 1 49.42 52.43 1.62 o 1 -9 1 183.05 183.04 2.50 o 2 -9 1 8.58 8.27 0.59 o 3 -9 1 26.38 24.33 0.99 o 4 -9 1 8.95 12.48 0.94 o 5 -9 1 45.79 40.59 2.33 o 6 -9 1 49.96 43.69 2.48 o 7 -9 1 50.55 50.40 3.00 o -4 -8 1 1.70 0.63 0.48 o -3 -8 1 12.39 10.35 0.94 o -2 -8 1 0.28 0.01 0.37 o -1 -8 1 178.99 168.78 3.10 o 0 -8 1 93.43 84.07 1.59 o 1 -8 1 969.39 976.33 9.78 o 2 -8 1 77.22 85.03 1.43 o 3 -8 1 3.37 5.65 0.46 o 4 -8 1 4.39 9.37 0.80 o 5 -8 1 0.28 -0.19 0.66 o 6 -8 1 21.96 20.18 1.79 o 7 -8 1 20.84 21.91 1.99 o -5 -7 1 16.05 16.60 1.10 o -4 -7 1 64.29 61.07 2.21 o -3 -7 1 5.81 8.04 0.67 o -2 -7 1 203.49 212.33 3.20 o -1 -7 1 0.68 0.56 0.30 o 0 -7 1 27.23 36.05 0.86 o 1 -7 1 1006.86 1073.91 9.79 o 2 -7 1 571.39 584.02 6.00 o 3 -7 1 179.97 155.95 2.21 o 4 -7 1 37.44 35.56 2.45 o 5 -7 1 0.08 0.60 0.71 o 6 -7 1 3.77 4.55 1.60 o 7 -7 1 0.38 1.19 0.87 o -5 -6 1 12.10 14.83 0.86 o -4 -6 1 61.23 61.21 1.53 o -3 -6 1 797.16 785.27 9.14 o -2 -6 1 639.38 609.78 7.19 o -1 -6 1 7.92 7.55 0.50 o 0 -6 1 1152.19 1118.53 10.92 o 1 -6 1 212.58 206.19 2.24 o 2 -6 1 1332.09 1485.00 17.64 o 3 -6 1 61.67 90.79 1.19 o 4 -6 1 291.68 285.63 4.91 o 5 -6 1 1.66 1.26 0.87 o 6 -6 1 130.01 139.91 4.57 o 7 -6 1 48.57 52.89 2.85 o -6 -5 1 1.27 1.15 0.39 o -5 -5 1 8.42 10.71 0.70 o -4 -5 1 42.08 39.01 1.16 o -3 -5 1 204.77 202.33 3.34 o -2 -5 1 199.49 185.92 3.06 o -1 -5 1 987.71 938.39 10.26 o 0 -5 1 8.88 5.71 0.34 o 1 -5 1 1577.88 1524.54 13.46 o 2 -5 1 98.38 158.27 1.86 o 3 -5 1 148.99 151.41 2.31 o 4 -5 1 34.64 30.44 1.95 o 5 -5 1 100.15 94.35 3.36 o 6 -5 1 45.48 49.94 4.04 o 7 -5 1 24.28 28.27 2.24 o -6 -4 1 72.79 73.27 1.76 o -5 -4 1 116.29 113.75 3.07 o -4 -4 1 25.26 26.00 0.88 o -3 -4 1 71.13 72.98 1.59 o -2 -4 1 76.35 84.45 1.31 o -1 -4 1 81.27 91.86 1.43 o 0 -4 1 223.11 234.95 2.58 o 1 -4 1 354.34 372.48 3.52 o 2 -4 1 2278.59 2467.57 23.00 o 3 -4 1 2099.83 2230.72 25.88 o 4 -4 1 23.51 18.11 0.84 o 5 -4 1 790.15 786.04 15.24 o 6 -4 1 298.77 278.64 7.55 o 7 -4 1 54.27 59.23 4.25 o -6 -3 1 48.29 52.56 1.61 o -5 -3 1 166.14 165.39 2.90 o -4 -3 1 37.98 35.22 1.13 o -3 -3 1 693.43 659.49 7.64 o -2 -3 1 106.72 101.43 1.45 o -1 -3 1 7.59 9.44 0.52 o 0 -3 1 1108.73 1112.96 14.56 o 1 -3 1 864.27 887.02 8.45 o 2 -3 1 168.78 160.36 2.22 o 3 -3 1 292.31 329.16 4.49 o 4 -3 1 338.85 344.95 3.55 o 5 -3 1 0.61 1.02 0.34 o 6 -3 1 155.58 158.95 3.92 o 7 -3 1 136.16 147.01 10.32 o -6 -2 1 1.19 0.74 0.45 o -5 -2 1 1.75 0.95 0.35 o -4 -2 1 84.77 97.30 1.86 o -3 -2 1 129.50 134.86 2.36 o -2 -2 1 636.54 750.87 8.25 o -1 -2 1 1911.25 2083.92 21.56 o 0 -2 1 708.63 753.50 8.64 o 1 -2 1 888.07 948.15 8.94 o 2 -2 1 792.19 806.93 7.30 o 3 -2 1 43.99 54.55 0.80 o 4 -2 1 219.53 224.35 2.44 o 5 -2 1 5.69 6.67 0.36 o 6 -2 1 169.00 165.78 3.04 o 7 -2 1 4.86 3.78 0.95 o -7 -1 1 76.98 88.50 5.53 o -6 -1 1 56.48 57.61 1.47 o -5 -1 1 75.90 59.73 1.34 o -4 -1 1 344.86 348.46 4.06 o -3 -1 1 166.33 132.53 1.97 o -2 -1 1 1233.36 1295.90 15.30 o -1 -1 1 186.88 179.77 2.34 o 0 -1 1 36.68 44.14 0.71 o 1 -1 1 89.25 88.64 1.24 o 2 -1 1 248.79 234.47 2.88 o 3 -1 1 848.29 878.02 9.77 o 4 -1 1 74.97 53.97 1.28 o 5 -1 1 327.05 335.73 4.61 o 6 -1 1 30.39 34.12 1.31 o 7 -1 1 2.84 1.38 0.38 o -7 0 1 19.80 22.22 1.68 o -6 0 1 13.18 9.06 0.72 o -5 0 1 336.49 319.91 4.38 o -4 0 1 45.40 54.62 1.09 o -3 0 1 1128.70 1179.42 12.63 o -2 0 1 646.42 616.28 6.67 o -1 0 1 180.50 211.20 2.68 o 0 0 1 42.85 43.98 0.94 o 1 0 1 0.27 0.34 0.16 o 2 0 1 176.11 196.29 2.84 o 3 0 1 480.79 586.98 7.62 o 4 0 1 5.53 8.32 0.59 o 5 0 1 37.51 38.63 1.13 o 6 0 1 101.94 109.80 2.13 o 7 0 1 153.40 164.79 4.21 o -7 1 1 222.43 231.08 6.36 o -6 1 1 17.35 13.06 1.67 o -5 1 1 76.19 83.12 1.51 o -4 1 1 282.73 334.82 4.20 o -3 1 1 102.55 141.84 2.40 o -2 1 1 446.17 457.30 7.37 o -1 1 1 1329.19 1313.24 30.10 o 0 1 1 169.29 185.89 2.10 o 1 1 1 183.13 171.34 1.84 o 2 1 1 1643.58 1585.65 19.02 o 3 1 1 107.83 122.29 2.23 o 4 1 1 871.37 792.87 10.38 o 5 1 1 313.82 311.21 4.06 o 6 1 1 15.76 13.58 0.84 o 7 1 1 18.92 17.56 1.50 o -7 2 1 173.44 177.35 5.74 o -6 2 1 83.34 84.63 3.21 o -5 2 1 0.29 0.20 0.30 o -4 2 1 1189.41 1321.45 14.02 o -3 2 1 1269.86 1342.10 16.52 o -2 2 1 1.96 2.23 0.18 o -1 2 1 1014.06 1154.44 21.89 o 0 2 1 1992.65 1978.00 34.60 o 1 2 1 10.09 20.86 0.47 o 2 2 1 3.92 6.82 0.40 o 3 2 1 0.74 2.70 0.46 o 4 2 1 334.02 334.09 4.54 o 5 2 1 362.46 347.65 4.95 o 6 2 1 150.65 155.89 3.66 o -7 3 1 0.12 0.28 0.76 o -6 3 1 30.92 35.03 2.04 o -5 3 1 0.81 0.98 0.63 o -4 3 1 12.59 11.82 0.42 o -3 3 1 15.04 34.60 1.24 o -2 3 1 1219.82 1225.43 16.12 o -1 3 1 868.76 953.10 9.11 o 0 3 1 3237.17 3168.36 37.13 o 1 3 1 298.83 299.15 3.60 o 2 3 1 221.12 262.46 2.98 o 3 3 1 6.34 8.56 0.53 o 4 3 1 0.28 0.08 0.31 o 5 3 1 2.14 2.40 0.53 o 6 3 1 23.83 30.38 1.06 o -7 4 1 54.14 57.70 3.94 o -6 4 1 111.71 114.66 4.79 o -5 4 1 525.50 506.23 10.37 o -4 4 1 49.28 42.72 1.84 o -3 4 1 406.77 429.36 6.53 o -2 4 1 218.81 254.38 2.95 o -1 4 1 1422.56 1422.52 14.66 o 0 4 1 281.27 285.37 2.90 o 1 4 1 524.76 489.00 6.36 o 2 4 1 276.95 283.64 3.04 o 3 4 1 87.14 86.92 1.74 o 4 4 1 90.71 90.74 1.82 o 5 4 1 38.13 38.58 1.17 o 6 4 1 2.93 2.99 0.53 o -7 5 1 24.59 28.83 4.36 o -6 5 1 34.73 31.74 2.04 o -5 5 1 20.05 17.33 1.48 o -4 5 1 263.73 269.17 4.63 o -3 5 1 1234.68 1309.35 13.72 o -2 5 1 958.82 1030.51 9.99 o -1 5 1 8.18 2.80 0.25 o 0 5 1 66.51 63.73 0.97 o 1 5 1 261.10 291.58 3.66 o 2 5 1 9.67 16.65 0.71 o 3 5 1 179.90 182.13 2.89 o 4 5 1 0.01 0.02 0.34 o 5 5 1 100.13 96.58 2.12 o -7 6 1 1.34 2.08 1.06 o -6 6 1 49.10 44.97 2.45 o -5 6 1 264.87 264.20 6.53 o -4 6 1 25.67 31.07 1.23 o -3 6 1 283.60 289.67 3.22 o -2 6 1 491.83 495.95 5.16 o -1 6 1 55.12 52.02 0.88 o 0 6 1 1470.63 1385.60 12.55 o 1 6 1 276.46 270.52 3.75 o 2 6 1 3.97 3.77 0.63 o 3 6 1 56.63 53.50 1.46 o 4 6 1 0.07 -0.07 0.35 o 5 6 1 44.25 50.02 1.55 o -7 7 1 66.53 68.41 5.21 o -6 7 1 141.82 123.62 4.27 o -5 7 1 7.68 6.46 1.18 o -4 7 1 42.19 43.27 1.52 o -3 7 1 15.49 19.21 0.68 o -2 7 1 45.93 47.22 1.59 o -1 7 1 136.87 149.07 1.88 o 0 7 1 56.83 61.20 1.15 o 1 7 1 370.20 360.09 4.87 o 2 7 1 1008.62 995.71 11.52 o 3 7 1 192.47 188.35 3.24 o 4 7 1 264.94 269.59 5.07 o -7 8 1 13.61 12.37 1.69 o -6 8 1 92.20 91.36 4.47 o -5 8 1 0.39 0.92 0.87 o -4 8 1 175.40 171.42 2.84 o -3 8 1 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