#------------------------------------------------------------------------------ #$Date: 2010-04-11 15:29:29 +0300 (Sun, 11 Apr 2010) $ #$Revision: 1088 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2225284.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_2225284_Fobs loop_ _publ_author_name 'Choi, Hong Dae' 'Seo, Pil Ja' 'Son, Byeng Wha' 'Lee, Uk' _publ_section_title ; 5-Chloro-2-(4-chlorophenyl)-7-methyl-3-methylsulfinyl-1-benzofuran ; _journal_coeditor_code HG2648 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o706 _journal_volume 66 _journal_year 2010 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 72.525 _cell_angle_beta 88.846 _cell_angle_gamma 70.058 _cell_length_a 7.5380 _cell_length_b 9.7340 _cell_length_c 11.2770 _exptl_crystal_F_000 348.00 _reflns_d_resolution_high 0.7828 _[local]_cod_data_source_file hg2648Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1009 IN P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 151.50 _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 89.92 94.71 1.76 o 2 0 0 1632.92 1642.40 22.22 o 3 0 0 53.44 58.36 1.81 o 4 0 0 621.46 690.75 7.71 o 5 0 0 25.81 29.96 0.67 o 6 0 0 149.50 151.40 3.42 o 7 0 0 120.01 123.53 3.03 o 8 0 0 55.16 62.37 3.18 o 9 0 0 2.44 0.91 1.13 o -8 1 0 3.30 2.12 0.58 o -7 1 0 76.52 79.70 2.39 o -6 1 0 45.98 41.20 1.52 o -5 1 0 21.88 23.89 1.03 o -4 1 0 2192.59 2251.99 24.24 o -3 1 0 149.26 166.25 2.02 o -2 1 0 2392.70 2343.73 26.48 o -1 1 0 564.34 612.37 15.20 o 0 1 0 1925.47 1855.71 46.04 o 1 1 0 575.65 620.87 9.22 o 2 1 0 4294.06 4257.09 72.00 o 3 1 0 1115.77 1160.84 15.81 o 4 1 0 1213.65 1132.59 18.94 o 5 1 0 108.82 109.40 1.61 o 6 1 0 28.53 26.16 0.69 o 7 1 0 44.44 41.05 1.42 o 9 1 0 9.78 9.75 1.36 o -8 2 0 243.93 263.63 5.91 o -7 2 0 6.08 8.95 0.87 o -6 2 0 7.38 7.35 0.71 o -5 2 0 142.15 151.15 3.52 o -4 2 0 161.92 194.62 4.00 o -3 2 0 33.79 28.92 0.75 o -2 2 0 289.78 318.89 7.71 o -1 2 0 801.13 825.27 13.84 o 0 2 0 7331.72 7491.40 123.33 o 1 2 0 311.06 301.17 4.27 o 2 2 0 15540.08 15585.23 255.95 o 3 2 0 372.68 370.87 5.36 o 4 2 0 313.02 314.22 4.61 o 5 2 0 467.38 470.71 5.46 o 6 2 0 56.10 52.81 1.05 o 7 2 0 7.38 7.45 0.49 o 8 2 0 106.23 107.73 4.31 o 9 2 0 16.95 16.78 1.59 o -7 3 0 193.07 205.20 4.87 o -6 3 0 0.01 -0.50 0.38 o -5 3 0 71.33 68.85 2.07 o -4 3 0 377.19 372.84 7.03 o -3 3 0 48.83 67.13 1.84 o -2 3 0 669.62 696.94 12.00 o -1 3 0 89.66 115.26 2.39 o 0 3 0 2515.10 2633.75 28.35 o 1 3 0 2811.04 2815.58 37.90 o 2 3 0 2086.04 2244.96 30.28 o 3 3 0 20.42 19.88 1.10 o 4 3 0 20.25 8.25 0.43 o 5 3 0 12.17 11.70 0.65 o 6 3 0 14.30 13.50 0.60 o 7 3 0 19.80 19.37 0.73 o 8 3 0 104.20 109.43 2.27 o 9 3 0 14.24 14.97 1.36 o -7 4 0 63.11 59.78 2.23 o -6 4 0 33.51 29.29 1.36 o -5 4 0 18.68 17.33 1.03 o -4 4 0 53.86 54.53 1.84 o -3 4 0 1071.37 1047.44 18.00 o -2 4 0 244.43 284.16 5.36 o -1 4 0 670.08 779.39 13.36 o 0 4 0 3407.80 3379.31 36.27 o 1 4 0 305.38 345.34 4.09 o 2 4 0 339.39 346.47 8.79 o 3 4 0 412.54 452.22 8.77 o 4 4 0 1817.85 1823.60 30.14 o 5 4 0 1224.65 1211.47 15.43 o 6 4 0 14.97 15.36 0.63 o 7 4 0 17.04 15.89 0.73 o 8 4 0 37.91 38.59 1.20 o 9 4 0 36.01 33.23 1.52 o -6 5 0 34.81 28.40 1.44 o -5 5 0 26.79 25.83 1.36 o -4 5 0 133.26 129.74 3.28 o -3 5 0 3.04 5.68 0.64 o -2 5 0 3.39 3.63 0.48 o -1 5 0 32.71 47.04 4.99 o 0 5 0 1298.50 1348.60 18.51 o 1 5 0 2569.56 2638.78 28.48 o 2 5 0 12.92 9.52 0.39 o 3 5 0 2.88 2.39 0.32 o 4 5 0 439.22 468.18 5.50 o 5 5 0 89.74 87.10 1.70 o 6 5 0 3.02 2.98 0.47 o 7 5 0 109.25 106.76 2.14 o 8 5 0 120.31 130.94 2.53 o 9 5 0 17.74 18.26 1.19 o -6 6 0 0.00 -0.68 0.54 o -5 6 0 87.66 84.07 2.84 o -4 6 0 237.15 210.82 4.80 o -3 6 0 301.46 282.61 6.58 o -2 6 0 33.50 31.99 1.36 o -1 6 0 38.20 32.44 1.19 o 0 6 0 278.19 295.90 4.56 o 1 6 0 13.46 9.53 0.45 o 2 6 0 145.10 152.56 2.23 o 3 6 0 13.40 9.98 0.39 o 4 6 0 309.93 307.14 4.47 o 5 6 0 823.55 828.33 13.51 o 6 6 0 12.97 9.16 0.60 o 7 6 0 61.71 57.67 1.43 o 8 6 0 5.37 5.83 0.66 o 9 6 0 25.43 26.92 1.35 o -5 7 0 0.42 -0.11 0.64 o -4 7 0 28.51 22.37 1.81 o -3 7 0 43.54 43.34 1.68 o -2 7 0 37.37 32.14 1.36 o -1 7 0 33.34 35.89 1.36 o 0 7 0 234.94 242.22 4.94 o 1 7 0 902.95 879.66 12.44 o 2 7 0 525.07 513.77 6.05 o 3 7 0 595.15 598.47 6.95 o 4 7 0 104.57 98.74 1.90 o 5 7 0 221.65 213.16 3.40 o 6 7 0 4.59 3.98 0.56 o 7 7 0 7.92 8.92 0.79 o 8 7 0 228.58 234.44 4.03 o 9 7 0 40.61 30.24 1.30 o -4 8 0 45.31 39.97 1.84 o -3 8 0 182.69 184.63 4.55 o -2 8 0 5.59 3.77 1.02 o -1 8 0 2.78 1.13 0.48 o 0 8 0 11.49 11.54 1.02 o 1 8 0 85.04 88.89 2.95 o 2 8 0 51.02 51.20 1.04 o 3 8 0 51.40 53.96 1.39 o 4 8 0 552.84 543.62 7.53 o 5 8 0 38.28 37.38 1.13 o 6 8 0 29.02 27.84 1.03 o 7 8 0 4.98 3.69 0.52 o 8 8 0 10.40 25.36 1.25 o -3 9 0 21.80 20.99 1.28 o -2 9 0 87.41 104.73 3.03 o -1 9 0 106.61 110.13 3.10 o 0 9 0 46.86 55.78 1.90 o 1 9 0 87.51 92.18 2.61 o 2 9 0 235.36 251.75 8.16 o 3 9 0 424.86 420.47 5.99 o 4 9 0 461.76 476.57 11.27 o 5 9 0 748.94 765.57 10.43 o 6 9 0 10.50 9.62 0.63 o 7 9 0 4.57 4.02 0.68 o 8 9 0 69.37 70.12 2.18 o -1 10 0 27.09 23.97 1.36 o 0 10 0 0.03 0.78 0.54 o 1 10 0 560.11 586.24 41.85 o 2 10 0 0.05 0.45 0.91 o 3 10 0 54.37 51.48 2.95 o 4 10 0 16.61 19.88 1.12 o 5 10 0 0.06 0.84 0.52 o 6 10 0 8.68 9.20 0.66 o 7 10 0 54.92 52.52 1.50 o 0 11 0 14.20 14.46 1.03 o 1 11 0 6.79 7.26 1.36 o 2 11 0 78.45 80.74 4.08 o 3 11 0 3.84 5.67 1.36 o 4 11 0 0.97 0.00 1.13 o 5 11 0 333.82 344.22 7.45 o 6 11 0 44.78 42.01 1.84 o -5 -11 1 9.51 9.97 1.02 o -4 -11 1 36.33 32.43 2.49 o -3 -11 1 199.73 232.02 8.39 o -2 -11 1 1.69 1.81 1.13 o -1 -11 1 37.97 37.65 2.72 o -7 -10 1 210.46 214.78 5.29 o -6 -10 1 6.81 5.58 0.87 o -5 -10 1 52.79 48.76 1.90 o -4 -10 1 80.20 81.29 2.55 o -3 -10 1 62.25 66.23 3.63 o -2 -10 1 24.97 34.70 2.49 o -1 -10 1 0.82 0.91 1.13 o 0 -10 1 1.35 1.61 0.79 o 1 -10 1 123.29 132.21 3.65 o -8 -9 1 0.22 -1.13 0.80 o -7 -9 1 184.59 173.02 4.49 o -6 -9 1 633.10 643.89 12.43 o -5 -9 1 54.44 52.36 2.00 o -4 -9 1 66.78 66.72 3.06 o -3 -9 1 166.82 165.91 5.33 o -2 -9 1 12.62 12.93 1.36 o -1 -9 1 1.36 0.23 0.79 o 0 -9 1 95.24 111.13 3.10 o 1 -9 1 19.67 17.28 1.47 o 2 -9 1 25.65 18.95 1.19 o -8 -8 1 5.06 3.90 1.36 o -7 -8 1 126.35 128.04 3.53 o -6 -8 1 15.96 13.27 0.96 o -5 -8 1 95.73 87.20 2.64 o -4 -8 1 74.40 83.08 5.67 o -3 -8 1 42.87 46.04 1.68 o -2 -8 1 25.45 25.47 1.09 o -1 -8 1 18.13 15.66 0.92 o 0 -8 1 125.10 121.36 3.10 o 1 -8 1 457.11 454.04 8.78 o 2 -8 1 10.33 10.02 0.87 o 3 -8 1 1.47 1.64 1.59 o 4 -8 1 0.01 -0.82 0.54 o -9 -7 1 0.11 -0.96 0.71 o -8 -7 1 2.12 1.81 0.80 o -7 -7 1 82.61 78.11 1.83 o -6 -7 1 332.34 342.59 5.16 o -5 -7 1 136.32 140.64 2.53 o -4 -7 1 20.77 19.20 0.76 o -3 -7 1 178.11 180.89 4.88 o -2 -7 1 0.44 0.17 0.29 o -1 -7 1 71.81 70.02 1.54 o 0 -7 1 11.42 10.97 0.79 o 1 -7 1 0.73 0.05 0.91 o 2 -7 1 349.00 319.08 6.55 o 3 -7 1 0.96 1.75 0.54 o 4 -7 1 0.04 -0.71 0.57 o 5 -7 1 173.47 189.15 4.71 o -9 -6 1 20.72 17.39 1.36 o -8 -6 1 46.86 42.54 1.76 o -7 -6 1 441.60 419.65 6.20 o -6 -6 1 1.37 0.52 0.33 o -5 -6 1 94.08 96.33 1.87 o -4 -6 1 43.78 79.85 5.56 o -3 -6 1 175.51 228.38 4.49 o -2 -6 1 1512.85 1573.80 27.21 o -1 -6 1 90.33 106.61 1.94 o 0 -6 1 101.79 104.70 2.55 o 1 -6 1 560.04 533.82 9.75 o 2 -6 1 0.19 0.23 0.38 o 3 -6 1 196.24 180.94 4.16 o 4 -6 1 0.69 0.94 0.54 o 5 -6 1 9.20 10.89 0.96 o -9 -5 1 13.75 15.23 1.12 o -8 -5 1 3.15 1.81 0.64 o -7 -5 1 27.42 27.63 0.93 o -6 -5 1 1201.06 1205.20 15.43 o -5 -5 1 25.24 23.93 0.80 o -4 -5 1 81.28 73.66 1.46 o -3 -5 1 1041.73 1021.84 16.14 o -2 -5 1 51.00 56.66 2.38 o -1 -5 1 617.57 662.43 9.36 o 0 -5 1 215.55 242.58 3.78 o 1 -5 1 657.35 654.83 11.52 o 2 -5 1 210.65 210.12 4.39 o 3 -5 1 136.34 144.52 3.42 o 4 -5 1 6.11 4.10 0.64 o 5 -5 1 14.87 18.72 1.12 o 6 -5 1 0.33 -0.13 0.68 o -9 -4 1 2.79 3.63 0.80 o -8 -4 1 0.01 -0.29 0.54 o -7 -4 1 100.67 98.70 2.00 o -6 -4 1 365.36 369.68 6.15 o -5 -4 1 23.58 25.69 0.80 o -4 -4 1 55.39 54.76 1.20 o -3 -4 1 2.58 1.40 0.14 o -2 -4 1 2152.49 2134.64 23.06 o -1 -4 1 56.36 71.11 1.33 o 0 -4 1 197.65 274.16 4.08 o 1 -4 1 1601.51 1698.43 23.18 o 2 -4 1 68.94 70.91 1.84 o 3 -4 1 0.05 -0.34 0.32 o 4 -4 1 135.73 129.04 3.20 o 5 -4 1 348.84 344.62 6.96 o 6 -4 1 193.46 186.66 4.48 o 7 -4 1 66.24 68.03 2.39 o -9 -3 1 5.62 8.39 1.36 o -8 -3 1 38.80 37.58 1.60 o -7 -3 1 228.83 223.59 4.89 o -6 -3 1 42.65 36.80 0.99 o -5 -3 1 36.26 38.00 1.47 o -4 -3 1 2130.50 2225.52 24.03 o -3 -3 1 39.45 28.87 0.62 o -2 -3 1 89.82 88.51 1.46 o -1 -3 1 754.63 717.65 9.97 o 0 -3 1 1245.89 1301.48 17.73 o 1 -3 1 27.88 14.62 0.56 o 2 -3 1 247.61 186.99 3.68 o 3 -3 1 0.53 0.23 0.45 o 4 -3 1 0.61 1.36 0.38 o 5 -3 1 375.05 362.21 7.12 o 6 -3 1 112.28 109.85 3.03 o 7 -3 1 24.38 21.52 1.19 o -9 -2 1 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1 152.26 172.65 2.72 o -2 2 1 977.71 892.97 12.37 o -1 2 1 1682.82 1731.11 30.45 o 0 2 1 3954.09 4145.34 91.74 o 1 2 1 1746.20 1884.60 32.14 o 2 2 1 1107.99 1122.29 15.25 o 3 2 1 32.21 35.49 0.73 o 4 2 1 63.26 58.85 1.18 o 5 2 1 282.28 266.50 4.60 o 6 2 1 183.17 158.50 3.36 o 7 2 1 110.63 110.87 1.77 o 8 2 1 47.69 50.80 2.72 o 9 2 1 18.55 21.55 1.81 o -7 3 1 1.44 1.17 1.02 o -6 3 1 19.72 17.69 1.03 o -5 3 1 230.54 230.96 4.87 o -4 3 1 187.62 187.03 4.00 o -3 3 1 246.41 254.70 6.58 o -2 3 1 1980.93 2010.39 45.13 o -1 3 1 722.32 655.11 10.77 o 0 3 1 1297.83 1394.32 18.91 o 1 3 1 28.91 24.47 1.33 o 2 3 1 83.41 62.38 1.13 o 3 3 1 935.98 968.92 13.29 o 4 3 1 172.39 160.09 2.61 o 5 3 1 4.60 3.91 0.39 o 6 3 1 648.37 639.58 11.63 o 7 3 1 1.91 1.64 0.33 o 8 3 1 29.52 29.31 1.38 o 9 3 1 10.23 8.16 1.36 o -7 4 1 7.74 10.42 1.02 o -6 4 1 81.96 82.68 2.55 o -5 4 1 74.31 73.93 2.23 o -4 4 1 95.61 93.78 2.48 o -3 4 1 103.87 109.38 2.64 o -2 4 1 426.51 398.74 7.29 o -1 4 1 1388.47 1430.12 19.65 o 0 4 1 651.33 655.47 9.15 o 1 4 1 795.10 904.46 12.46 o 2 4 1 616.88 636.04 8.88 o 3 4 1 343.79 357.19 5.18 o 4 4 1 8.26 11.92 0.47 o 5 4 1 250.37 250.59 4.66 o 6 4 1 3.87 3.32 0.48 o 7 4 1 104.65 106.71 2.03 o 8 4 1 52.15 50.63 1.37 o 9 4 1 8.30 8.16 1.13 o -6 5 1 1.04 0.68 0.54 o -5 5 1 66.73 68.91 2.49 o -4 5 1 0.22 -0.68 0.45 o -3 5 1 127.99 117.08 2.87 o -2 5 1 396.13 382.97 7.20 o -1 5 1 585.43 579.86 6.54 o 0 5 1 375.57 364.08 5.36 o 1 5 1 78.09 78.93 1.48 o 2 5 1 1.01 1.27 0.34 o 3 5 1 592.19 629.62 11.44 o 4 5 1 722.93 739.02 10.40 o 5 5 1 21.50 30.23 0.87 o 6 5 1 489.65 474.47 10.21 o 7 5 1 0.21 0.58 0.46 o 8 5 1 12.22 13.74 0.73 o 9 5 1 2.08 1.05 1.70 o -6 6 1 45.82 43.90 1.84 o -5 6 1 8.17 8.73 0.80 o -4 6 1 2.55 1.91 0.54 o -3 6 1 23.70 19.76 1.03 o -2 6 1 4.64 5.93 0.64 o -1 6 1 548.98 496.83 9.03 o 0 6 1 834.93 843.65 9.40 o 1 6 1 31.90 28.37 0.82 o 2 6 1 580.53 593.29 8.49 o 3 6 1 152.18 160.42 2.69 o 4 6 1 305.86 318.65 4.91 o 5 6 1 16.80 17.11 1.13 o 6 6 1 106.95 102.06 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