#------------------------------------------------------------------------------ #$Date: 2016-04-02 23:32:29 +0100 (Sat, 02 Apr 2016) $ #$Revision: 181064 $ #$URL: svn://www.crystallography.net/cod/hkl/2/21/44/2214474.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_2214474_Fobs loop_ _publ_author_name 'Choi, Hong Dae' 'Seo, Pil Ja' 'Son, Byeng Wha' 'Lee, Uk' _publ_section_title ; 2-(4-Bromophenyl)-5-methyl-3-methylsulfinyl-1-benzofuran ; _journal_coeditor_code ZL2040 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3295 _journal_volume 63 _journal_year 2007 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 77.634 _cell_angle_beta 72.344 _cell_angle_gamma 68.777 _cell_length_a 7.9693 _cell_length_b 8.2016 _cell_length_c 12.1816 _exptl_crystal_F_000 352.00 _reflns_d_resolution_high 0.8107 _cod_data_source_file zl2040Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 07J IN P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 176.75 _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 0 642.83 674.91 8.20 o 2 0 0 10126.56 9833.88 115.90 o 3 0 0 1777.78 1799.53 21.48 o 4 0 0 827.08 859.95 10.55 o 5 0 0 344.01 350.81 5.96 o 6 0 0 251.76 254.93 4.91 o 7 0 0 24.31 26.21 1.96 o 8 0 0 16.40 19.28 2.11 o -8 1 0 109.65 110.50 3.65 o -7 1 0 19.27 21.26 1.96 o -6 1 0 29.57 31.72 1.96 o -5 1 0 364.05 382.87 6.50 o -4 1 0 1468.80 1444.63 21.09 o -3 1 0 144.42 159.98 2.93 o -2 1 0 5620.51 5476.00 76.97 o -1 1 0 1459.84 1464.79 17.53 o 0 1 0 1197.47 1201.93 23.92 o 1 1 0 4642.19 4435.82 65.35 o 2 1 0 31240.27 24507.44 664.16 o 3 1 0 1306.66 1420.34 17.02 o 4 1 0 5969.13 6254.60 73.69 o 5 1 0 196.68 184.26 2.95 o 6 1 0 155.52 164.64 3.62 o 7 1 0 482.14 490.40 8.36 o 8 1 0 11.93 11.19 1.93 o 9 1 0 45.51 45.03 2.93 o -8 2 0 153.97 150.06 4.36 o -7 2 0 7.33 4.27 1.68 o -6 2 0 566.32 574.08 9.52 o -5 2 0 14.82 16.36 2.64 o -4 2 0 939.65 948.75 14.24 o -3 2 0 3054.85 3063.43 43.51 o -2 2 0 100.94 92.16 1.48 o -1 2 0 5847.25 5684.05 66.90 o 0 2 0 9682.72 7972.27 296.71 o 1 2 0 2091.29 2002.86 28.83 o 2 2 0 1992.28 1951.66 23.21 o 3 2 0 1887.55 1879.26 23.66 o 4 2 0 1943.21 2107.08 30.17 o 5 2 0 355.33 350.66 4.84 o 6 2 0 1368.17 1410.69 20.83 o 7 2 0 17.16 16.73 1.57 o 8 2 0 342.75 350.46 6.66 o 9 2 0 39.50 44.56 4.03 o -7 3 0 5.08 8.43 1.96 o -6 3 0 2.83 3.64 2.27 o -5 3 0 143.57 133.72 3.29 o -4 3 0 760.69 781.46 12.10 o -3 3 0 692.77 714.78 10.95 o -2 3 0 4385.94 4305.55 86.99 o -1 3 0 782.20 747.70 9.19 o 1 3 0 5114.86 5003.05 58.99 o 2 3 0 1438.38 1404.74 18.13 o 3 3 0 127.31 117.96 1.89 o 4 3 0 3244.66 3233.42 38.40 o 5 3 0 52.52 52.24 1.50 o 6 3 0 4.18 4.07 1.65 o 7 3 0 153.37 162.64 5.79 o 8 3 0 404.99 407.86 11.08 o 9 3 0 71.60 74.52 5.04 o -6 4 0 553.78 547.81 9.61 o -5 4 0 76.82 71.31 2.76 o -4 4 0 925.90 904.62 13.97 o -3 4 0 312.93 298.96 5.79 o -2 4 0 78.43 91.62 1.78 o -1 4 0 3297.20 3297.11 56.61 o 0 4 0 3785.60 3835.90 45.40 o 1 4 0 252.56 276.18 6.17 o 2 4 0 2218.23 2170.73 25.97 o 3 4 0 953.30 920.18 11.70 o 4 4 0 4.81 6.83 0.63 o 5 4 0 543.36 529.60 8.81 o 6 4 0 441.39 442.22 7.83 o 7 4 0 98.07 90.25 3.01 o 8 4 0 65.84 73.77 4.78 o 9 4 0 51.66 58.41 5.29 o -6 5 0 2.01 3.15 1.75 o -5 5 0 47.23 50.58 2.76 o -4 5 0 321.31 324.22 6.14 o -3 5 0 831.90 830.81 12.99 o -2 5 0 1715.18 1628.81 23.85 o -1 5 0 31.91 29.74 1.29 o 0 5 0 719.54 679.43 8.61 o 1 5 0 3489.71 3589.91 42.56 o 2 5 0 202.26 204.99 3.84 o 3 5 0 1311.92 1284.20 44.44 o 4 5 0 634.85 624.24 10.23 o 5 5 0 308.11 296.40 6.42 o 6 5 0 186.93 188.71 4.36 o 7 5 0 354.41 351.48 6.85 o 8 5 0 4.52 3.78 3.02 o 9 5 0 34.82 38.02 4.28 o -5 6 0 2.57 4.03 1.96 o -4 6 0 124.32 124.65 3.56 o -3 6 0 43.51 43.13 2.40 o -2 6 0 0.95 1.80 1.21 o -1 6 0 803.49 775.33 14.51 o 0 6 0 656.81 636.42 8.28 o 1 6 0 278.81 257.47 4.89 o 2 6 0 1034.32 1012.60 15.74 o 3 6 0 814.32 827.40 23.16 o 4 6 0 327.75 320.50 6.05 o 5 6 0 864.44 883.92 14.23 o 6 6 0 42.83 44.99 2.90 o 7 6 0 1.44 1.21 1.68 o 8 6 0 333.39 329.62 6.94 o -4 7 0 35.53 41.72 5.92 o -3 7 0 165.23 166.44 4.27 o -2 7 0 168.99 172.26 4.18 o -1 7 0 69.79 77.19 2.76 o 0 7 0 437.36 424.47 7.39 o 1 7 0 266.25 258.23 5.16 o 2 7 0 79.89 84.43 2.83 o 3 7 0 373.18 381.19 12.08 o 4 7 0 653.55 642.89 17.62 o 5 7 0 74.63 72.28 2.93 o 6 7 0 366.16 367.41 7.21 o 7 7 0 324.48 324.73 17.50 o 8 7 0 9.93 11.44 2.29 o -2 8 0 247.53 257.56 7.80 o 0 8 0 6.05 9.57 2.52 o 1 8 0 320.66 334.75 6.41 o 2 8 0 360.55 367.52 7.03 o 3 8 0 2.37 -0.10 1.51 o 4 8 0 62.97 68.16 3.03 o 5 8 0 343.48 343.24 8.43 o 6 8 0 105.37 101.16 3.73 o 7 8 0 16.97 19.44 2.36 o 0 9 0 372.06 382.68 10.57 o 1 9 0 44.55 48.07 4.41 o 2 9 0 124.58 135.30 4.00 o 3 9 0 224.98 234.63 5.43 o 4 9 0 78.12 79.57 3.47 o 5 9 0 67.23 69.50 3.37 o 6 9 0 114.22 125.91 8.06 o -5 -9 1 45.73 49.61 3.03 o -4 -9 1 3.71 3.87 1.93 o -3 -9 1 72.99 71.61 3.37 o -2 -9 1 4.34 4.63 1.86 o -1 -9 1 83.13 78.10 3.19 o 0 -9 1 117.81 129.66 6.04 o -7 -8 1 135.47 134.68 4.52 o -6 -8 1 15.69 17.16 2.36 o -5 -8 1 74.83 69.21 3.65 o -4 -8 1 43.22 47.73 2.76 o -3 -8 1 28.27 29.01 3.02 o -2 -8 1 113.11 117.39 3.65 o -1 -8 1 20.15 22.15 2.00 o 0 -8 1 288.37 296.33 8.56 o 1 -8 1 167.55 161.89 6.04 o 2 -8 1 2.68 4.03 3.02 o -8 -7 1 83.61 90.42 3.80 o -7 -7 1 25.61 24.61 3.02 o -6 -7 1 377.10 394.61 12.08 o -5 -7 1 191.29 193.80 4.72 o -4 -7 1 46.78 46.01 2.65 o -3 -7 1 155.55 147.97 3.82 o -2 -7 1 2.16 2.77 1.33 o -1 -7 1 187.91 190.25 4.18 o 0 -7 1 6.85 7.19 1.39 o 1 -7 1 88.25 91.89 4.28 o 2 -7 1 493.59 496.40 20.39 o 3 -7 1 7.17 5.22 1.81 o 4 -7 1 269.88 264.61 5.87 o -8 -6 1 235.77 229.34 5.66 o -7 -6 1 82.10 87.05 3.44 o -6 -6 1 18.07 17.60 2.00 o -5 -6 1 20.23 20.64 1.75 o -4 -6 1 233.27 241.60 4.98 o -3 -6 1 13.23 14.77 1.51 o -2 -6 1 222.64 226.35 4.63 o -1 -6 1 49.12 51.86 2.11 o 0 -6 1 116.84 111.16 2.76 o 1 -6 1 255.62 270.09 7.30 o 2 -6 1 53.31 56.98 2.40 o 3 -6 1 212.08 225.52 4.81 o 4 -6 1 163.22 160.81 4.27 o 5 -6 1 63.68 61.18 3.03 o -8 -5 1 17.99 20.39 3.52 o -7 -5 1 142.59 135.24 7.80 o -6 -5 1 610.41 612.18 12.71 o -5 -5 1 88.11 86.92 2.83 o -4 -5 1 572.04 584.92 9.79 o -3 -5 1 30.94 38.78 1.93 o -2 -5 1 51.96 53.95 3.90 o -1 -5 1 43.58 57.57 1.58 o 0 -5 1 4.51 5.99 0.79 o 1 -5 1 115.93 106.14 6.31 o 2 -5 1 215.85 228.63 4.91 o 3 -5 1 52.69 57.24 3.65 o 4 -5 1 289.97 289.79 5.70 o 5 -5 1 353.61 346.93 6.67 o 6 -5 1 3.62 6.30 2.11 o -9 -4 1 28.17 33.99 4.28 o -8 -4 1 650.30 658.12 16.11 o -7 -4 1 331.69 343.85 6.67 o -6 -4 1 335.39 338.12 10.57 o -5 -4 1 478.75 483.67 8.37 o -4 -4 1 483.04 477.43 8.01 o -3 -4 1 8.14 7.88 1.02 o -2 -4 1 1567.18 1614.01 47.21 o -1 -4 1 402.30 470.20 6.04 o 0 -4 1 213.54 229.43 3.24 o 1 -4 1 238.13 296.62 4.07 o 2 -4 1 59.57 60.54 1.48 o 3 -4 1 345.86 351.60 6.05 o 4 -4 1 4.98 3.58 1.33 o 5 -4 1 75.18 73.63 2.76 o 6 -4 1 258.11 246.56 5.43 o -9 -3 1 107.95 130.41 6.29 o -8 -3 1 27.85 28.70 3.52 o -7 -3 1 450.14 444.37 11.33 o -5 -3 1 0.44 3.60 2.90 o -4 -3 1 715.52 705.37 9.42 o -3 -3 1 84.60 72.84 2.83 o -2 -3 1 3.96 5.26 1.01 o -1 -3 1 90.87 94.10 1.52 o 0 -3 1 462.51 467.32 5.85 o 1 -3 1 1720.28 1895.81 22.59 o 2 -3 1 438.41 428.46 5.52 o 3 -3 1 128.05 147.42 3.03 o 4 -3 1 354.24 343.14 5.96 o 5 -3 1 438.29 447.77 7.74 o 6 -3 1 192.70 193.37 4.36 o 7 -3 1 178.57 179.89 4.63 o -9 -2 1 349.28 342.65 10.32 o -8 -2 1 750.15 789.79 18.38 o -7 -2 1 62.17 69.52 2.60 o -6 -2 1 72.96 72.53 1.94 o -5 -2 1 2201.92 2177.39 26.17 o -4 -2 1 809.08 796.10 9.87 o -3 -2 1 183.65 177.79 2.59 o -2 -2 1 113.06 99.84 3.88 o -1 -2 1 484.83 482.83 11.83 o 0 -2 1 459.37 507.19 6.24 o 1 -2 1 9.27 12.26 1.82 o 2 -2 1 385.94 450.90 5.67 o 3 -2 1 1279.81 1308.21 36.63 o 4 -2 1 12.57 9.84 1.07 o 5 -2 1 601.05 583.96 9.35 o 6 -2 1 465.64 435.10 7.56 o 7 -2 1 42.38 42.89 2.58 o 8 -2 1 456.89 455.20 10.07 o -8 -1 1 74.47 71.04 2.96 o -7 -1 1 758.71 754.74 13.60 o -6 -1 1 541.41 539.32 8.81 o -5 -1 1 58.79 50.26 1.47 o -4 -1 1 498.25 475.23 6.15 o -2 -1 1 156.29 174.20 5.11 o -1 -1 1 1518.39 1488.39 17.94 o 0 -1 1 9.63 24.09 0.93 o 1 -1 1 17.25 23.11 0.52 o 2 -1 1 3715.70 3771.47 53.12 o 3 -1 1 17.18 19.27 1.26 o 4 -1 1 1119.57 1154.18 16.91 o 5 -1 1 285.70 278.08 4.98 o 6 -1 1 180.50 179.01 3.92 o 7 -1 1 524.52 499.93 14.60 o 8 -1 1 1.72 0.86 1.81 o -8 0 1 1166.63 1173.04 31.97 o -7 0 1 20.55 27.07 2.00 o -6 0 1 1034.04 1004.57 17.50 o -5 0 1 893.55 856.35 13.08 o -4 0 1 413.20 423.47 5.57 o -3 0 1 311.53 281.05 3.77 o -2 0 1 60.59 42.59 0.91 o -1 0 1 483.38 534.50 25.18 o 0 0 1 23.56 25.48 2.14 o 1 0 1 1426.36 1461.04 18.23 o 2 0 1 1438.36 1474.28 17.63 o 3 0 1 2791.25 2767.13 32.87 o 4 0 1 213.99 232.98 3.40 o 5 0 1 1057.56 1060.22 15.75 o 6 0 1 582.30 576.58 9.26 o 7 0 1 2.98 4.31 1.76 o 8 0 1 314.02 321.04 6.32 o 9 0 1 141.30 141.26 4.26 o -8 1 1 32.55 36.55 2.47 o -7 1 1 798.27 800.38 12.91 o -6 1 1 1124.73 1144.51 17.44 o -5 1 1 582.20 555.40 8.90 o -4 1 1 2948.03 2981.51 42.45 o -3 1 1 556.40 572.66 7.16 o -2 1 1 199.54 207.66 2.81 o -1 1 1 6175.77 5952.59 79.50 o 0 1 1 1901.37 1883.02 30.63 o 1 1 1 927.40 958.23 14.31 o 2 1 1 1037.75 1114.39 13.35 o 3 1 1 2491.57 2616.05 30.95 o 4 1 1 946.29 915.32 11.18 o 5 1 1 804.68 835.96 10.46 o 6 1 1 516.71 492.88 8.10 o 7 1 1 378.99 367.82 6.58 o 8 1 1 6.60 8.73 1.75 o 9 1 1 154.19 160.58 8.81 o -7 2 1 23.49 25.25 2.22 o -6 2 1 284.64 273.55 5.34 o -5 2 1 1794.02 1780.63 26.07 o -4 2 1 125.40 131.20 3.03 o -3 2 1 1919.23 1910.35 22.88 o -2 2 1 1788.28 1881.35 22.44 o -1 2 1 87.02 98.03 1.50 o 0 2 1 5527.77 5536.77 81.52 o 1 2 1 3847.36 3690.37 39.76 o 2 2 1 17653.22 16374.33 192.42 o 3 2 1 2859.82 2918.33 34.53 o 4 2 1 2143.00 2339.90 33.29 o 5 2 1 69.00 82.08 1.77 o 6 2 1 207.55 206.54 4.08 o 7 2 1 3.52 8.37 2.27 o 8 2 1 301.58 304.66 5.95 o 9 2 1 5.61 4.03 3.27 o -7 3 1 838.17 839.09 19.64 o -6 3 1 0.80 -0.76 1.60 o -5 3 1 104.96 100.58 3.03 o -4 3 1 1343.17 1310.83 19.49 o -3 3 1 1470.45 1450.21 21.18 o -2 3 1 1148.52 1168.02 29.63 o -1 3 1 3242.95 3302.69 39.08 o 0 3 1 323.47 356.36 4.60 o 1 3 1 1547.16 1642.48 24.14 o 2 3 1 4288.31 4263.84 78.11 o 3 3 1 43.21 44.86 1.38 o 4 3 1 5515.37 5670.69 66.88 o 5 3 1 72.38 71.53 1.70 o 6 3 1 2344.61 2391.48 42.62 o 7 3 1 6.07 7.69 1.44 o 8 3 1 184.47 188.07 6.80 o 9 3 1 89.36 98.44 5.54 o -6 4 1 581.23 575.19 9.96 o -5 4 1 807.43 799.59 24.92 o -4 4 1 444.23 453.19 7.74 o -3 4 1 1025.98 1025.34 15.39 o -2 4 1 326.35 306.42 6.58 o -1 4 1 109.13 116.67 5.78 o 0 4 1 3136.43 3107.40 36.80 o 1 4 1 532.52 570.57 7.21 o 2 4 1 680.92 657.88 11.15 o 3 4 1 3119.32 3157.98 37.48 o 4 4 1 235.11 243.31 3.55 o 5 4 1 461.84 466.33 6.23 o 6 4 1 307.70 328.61 6.14 o 7 4 1 5.28 4.88 1.30 o 8 4 1 653.12 627.65 15.36 o 9 4 1 64.88 66.47 5.29 o -6 5 1 0.97 2.52 2.14 o -5 5 1 241.35 241.56 6.42 o -4 5 1 578.65 580.63 9.70 o -3 5 1 443.68 428.53 7.39 o -2 5 1 1757.02 1797.88 26.16 o -1 5 1 1765.30 1724.05 20.85 o 0 5 1 539.19 571.08 8.98 o 1 5 1 858.05 864.60 10.85 o 2 5 1 340.03 311.59 4.36 o 3 5 1 18.57 18.77 1.00 o 4 5 1 661.31 635.38 10.32 o 5 5 1 414.31 404.40 7.12 o 6 5 1 198.95 200.11 4.52 o 7 5 1 64.55 62.25 4.28 o 8 5 1 22.32 25.18 3.52 o 9 5 1 4.66 11.08 3.78 o -5 6 1 72.06 79.74 3.38 o -4 6 1 518.58 500.01 11.83 o -3 6 1 719.66 715.35 20.52 o -2 6 1 4.59 4.41 1.42 o -1 6 1 28.17 57.48 2.04 o 0 6 1 2278.44 2272.57 33.66 o 1 6 1 453.40 435.42 5.91 o 2 6 1 2222.39 2280.27 33.91 o 3 6 1 240.65 228.30 4.54 o 4 6 1 0.75 -0.21 1.15 o 5 6 1 6.50 6.03 1.51 o 6 6 1 64.49 57.87 2.90 o 7 6 1 1.45 3.02 1.57 o 8 6 1 19.98 20.46 2.18 o 9 6 1 34.32 39.02 4.78 o -4 7 1 246.06 256.28 5.78 o -3 7 1 38.73 37.67 2.49 o -2 7 1 1161.21 1174.54 18.06 o -1 7 1 196.57 214.25 6.55 o 0 7 1 790.30 747.49 17.37 o 1 7 1 175.10 188.84 4.09 o 2 7 1 300.85 317.57 5.96 o 3 7 1 15.29 15.81 1.51 o 4 7 1 887.00 904.30 21.15 o 5 7 1 0.08 1.53 1.89 o 6 7 1 3.27 2.45 1.68 o 7 7 1 2.02 0.90 1.81 o 8 7 1 1.56 -0.94 1.86 o -2 8 1 12.45 11.83 3.02 o -1 8 1 507.27 525.18 12.84 o 0 8 1 711.44 721.31 16.36 o 1 8 1 3.82 4.12 1.39 o 2 8 1 808.90 816.08 13.24 o 3 8 1 106.06 102.88 3.38 o 4 8 1 9.53 9.97 1.86 o 5 8 1 7.19 4.91 1.78 o 6 8 1 20.37 20.05 2.22 o 7 8 1 6.21 10.56 2.18 o -1 9 1 22.85 27.44 3.52 o 0 9 1 118.36 133.69 5.79 o 1 9 1 468.90 461.42 10.07 o 2 9 1 60.35 63.57 3.01 o 3 9 1 24.77 27.00 2.14 o 4 9 1 408.24 422.53 8.18 o 5 9 1 62.81 57.88 3.29 o 6 9 1 61.85 60.77 3.37 o 3 10 1 98.87 104.35 3.92 o -5 -9 2 3.51 1.94 2.22 o -4 -9 2 192.84 180.65 5.79 o -3 -9 2 364.12 367.16 7.56 o -2 -9 2 10.66 8.48 2.11 o -1 -9 2 399.48 401.30 7.92 o 0 -9 2 342.33 342.91 10.07 o -6 -8 2 0.08 1.72 2.18 o -5 -8 2 147.21 147.68 4.36 o -4 -8 2 201.66 194.30 4.98 o -3 -8 2 98.96 92.29 3.40 o -2 -8 2 767.18 745.89 12.54 o -1 -8 2 182.58 194.46 4.80 o 0 -8 2 354.56 363.55 10.07 o 1 -8 2 851.95 870.36 19.89 o 2 -8 2 44.99 47.33 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