#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:33:29 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181252 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/30/2233084.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_2233084_Fobs loop_ _publ_author_name 'Seo, Pil Ja' 'Choi, Hong Dae' 'Son, Byeng Wha' 'Lee, Uk' _publ_section_title ; 3-(4-Fluorophenylsulfonyl)-5-iodo-2,7-dimethyl-1-benzofuran ; _journal_coeditor_code BH2405 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o96 _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 79.424 _cell_angle_beta 75.652 _cell_angle_gamma 80.361 _cell_length_a 7.5839 _cell_length_b 10.2443 _cell_length_c 10.4651 _exptl_crystal_F_000 420.00 _reflns_d_resolution_high 0.7495 _cod_data_source_file bh2405Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1133 IN P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 179.01 _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 1193.93 1158.91 33.01 o 2 0 0 4084.67 3830.95 151.78 o 3 0 0 2585.60 2616.44 44.60 o 4 0 0 558.72 538.82 10.04 o 5 0 0 1385.92 1320.62 27.55 o 6 0 0 630.08 594.39 16.54 o 7 0 0 59.56 59.53 3.26 o 8 0 0 422.97 436.07 15.07 o 9 0 0 82.50 76.52 7.14 o -8 1 0 187.99 172.68 8.30 o -7 1 0 554.50 553.90 20.27 o -6 1 0 638.88 633.21 14.67 o -5 1 0 34.16 34.40 3.13 o -4 1 0 371.93 348.74 8.19 o -3 1 0 3688.68 3659.32 55.29 o -2 1 0 955.49 907.17 15.95 o -1 1 0 5956.68 5632.05 120.71 o 0 1 0 4962.59 4639.66 100.59 o 1 1 0 1579.80 1623.63 21.73 o 2 1 0 5867.35 5563.20 164.63 o 3 1 0 1627.01 1595.04 32.02 o 4 1 0 3192.66 3192.08 63.31 o 5 1 0 19.14 18.45 3.61 o 6 1 0 146.65 150.03 5.09 o 7 1 0 107.31 113.59 4.55 o 8 1 0 424.86 412.24 11.14 o 9 1 0 96.63 112.21 8.28 o -9 2 0 29.59 24.84 4.85 o -8 2 0 671.29 663.67 21.37 o -7 2 0 36.91 36.82 3.84 o -6 2 0 283.77 272.34 10.07 o -5 2 0 49.36 48.78 4.03 o -4 2 0 456.20 434.33 8.37 o -3 2 0 672.16 620.54 11.27 o -2 2 0 4198.50 4132.84 108.17 o -1 2 0 4912.42 4778.49 164.63 o 0 2 0 17417.43 15762.09 325.83 o 1 2 0 21659.41 19477.07 251.32 o 2 2 0 5736.11 5584.46 108.40 o 3 2 0 3471.79 3320.68 46.42 o 4 2 0 604.83 637.58 13.94 o 5 2 0 654.60 658.14 14.79 o 6 2 0 302.54 298.51 8.06 o 7 2 0 261.06 255.81 7.59 o 8 2 0 29.37 29.51 2.41 o 9 2 0 109.24 114.47 5.95 o -9 3 0 321.13 315.20 17.13 o -8 3 0 278.32 264.69 11.25 o -7 3 0 109.26 108.74 6.31 o -6 3 0 331.33 336.09 11.78 o -5 3 0 182.31 190.93 5.55 o -4 3 0 8.02 5.47 0.62 o -3 3 0 2361.44 2294.15 49.01 o -2 3 0 2393.36 2477.03 34.11 o -1 3 0 4126.78 4310.97 64.75 o 0 3 0 8532.01 7654.92 148.35 o 1 3 0 1133.17 1164.04 15.05 o 2 3 0 8163.54 7885.56 142.65 o 3 3 0 3566.22 3768.31 42.31 o 4 3 0 200.08 142.99 2.76 o 5 3 0 1616.20 1675.27 30.45 o 6 3 0 5.76 6.58 1.24 o 7 3 0 110.34 113.28 4.09 o 8 3 0 92.38 90.21 4.02 o 9 3 0 129.10 131.35 6.34 o -8 4 0 188.08 171.47 8.91 o -7 4 0 403.08 412.41 14.67 o -6 4 0 0.32 1.39 1.27 o -5 4 0 0.14 0.36 0.85 o -4 4 0 4.53 3.21 1.04 o -3 4 0 75.80 75.31 5.21 o -2 4 0 303.36 261.25 4.32 o -1 4 0 7166.45 7089.82 130.34 o 0 4 0 744.39 731.70 9.74 o 1 4 0 8002.98 7870.89 119.49 o 2 4 0 3771.00 3863.11 52.94 o 3 4 0 3735.41 3951.72 47.22 o 4 4 0 2661.79 2634.51 34.33 o 5 4 0 45.01 48.78 2.34 o 6 4 0 1250.63 1254.44 23.84 o 7 4 0 1.49 5.03 1.35 o 8 4 0 2.62 3.29 1.52 o 9 4 0 19.07 20.56 4.43 o -8 5 0 416.71 470.81 21.98 o -7 5 0 15.75 13.05 2.90 o -6 5 0 422.75 400.99 10.55 o -5 5 0 4.76 3.88 1.23 o -4 5 0 53.94 69.38 3.08 o -3 5 0 4.72 9.91 0.86 o -2 5 0 8009.81 8360.37 125.11 o -1 5 0 88.50 89.31 3.15 o 0 5 0 5698.38 5767.21 94.97 o 1 5 0 2758.16 2728.13 37.71 o 2 5 0 3493.89 3592.71 49.43 o 3 5 0 4129.81 4318.61 59.24 o 4 5 0 4.59 9.67 0.66 o 5 5 0 1398.84 1372.62 25.56 o 6 5 0 66.62 77.96 3.92 o 7 5 0 3.08 4.15 2.19 o 8 5 0 0.31 1.35 1.37 o 9 5 0 204.48 203.22 15.13 o -8 6 0 5.59 10.28 3.71 o -7 6 0 401.92 408.87 14.94 o -6 6 0 120.76 127.05 8.14 o -5 6 0 0.68 -0.13 1.04 o -4 6 0 45.50 51.25 3.26 o -3 6 0 121.67 102.45 3.20 o -2 6 0 4.38 5.81 0.90 o -1 6 0 517.20 507.09 7.26 o 0 6 0 3598.02 3612.46 46.04 o 1 6 0 795.33 787.33 11.72 o 2 6 0 4536.49 4675.72 64.23 o 3 6 0 686.89 702.28 11.77 o 4 6 0 1531.79 1552.48 22.19 o 5 6 0 1605.12 1633.37 30.07 o 6 6 0 19.40 27.40 2.89 o 7 6 0 466.76 490.16 11.22 o 8 6 0 58.19 54.46 4.19 o 9 6 0 0.05 -1.14 2.86 o -7 7 0 215.10 230.41 13.42 o -6 7 0 6.46 4.04 1.60 o -5 7 0 154.40 159.58 5.68 o -4 7 0 53.34 53.36 3.04 o -3 7 0 8.73 11.91 1.39 o -2 7 0 338.36 351.05 6.13 o -1 7 0 920.52 901.08 13.51 o 0 7 0 1465.19 1482.79 19.60 o 1 7 0 1928.98 1933.67 27.37 o 2 7 0 655.69 644.97 10.03 o 3 7 0 888.15 878.98 13.19 o 4 7 0 1651.39 1650.76 25.96 o 5 7 0 56.33 58.54 2.20 o 6 7 0 497.20 504.19 18.70 o 7 7 0 23.30 30.21 3.29 o 8 7 0 71.20 59.67 6.85 o -7 8 0 44.33 41.40 5.71 o -6 8 0 240.22 244.54 8.05 o -5 8 0 38.95 42.45 3.39 o -4 8 0 103.87 106.11 4.51 o -3 8 0 3.76 6.45 1.17 o -2 8 0 439.36 416.34 7.20 o -1 8 0 420.77 417.93 7.15 o 0 8 0 2601.21 2624.12 34.05 o 1 8 0 1141.02 1071.38 17.55 o 2 8 0 441.04 469.82 7.81 o 3 8 0 1673.84 1649.35 23.77 o 4 8 0 118.27 123.57 3.60 o 5 8 0 1000.87 960.30 21.77 o 6 8 0 33.53 40.92 4.11 o 7 8 0 237.28 228.51 10.04 o 8 8 0 0.65 5.71 3.43 o -6 9 0 76.88 83.39 8.28 o -5 9 0 2.05 -1.26 1.51 o -4 9 0 68.51 74.21 3.35 o -3 9 0 224.44 220.24 5.23 o -2 9 0 80.98 84.08 2.97 o -1 9 0 53.30 56.41 2.13 o 0 9 0 501.52 497.35 9.32 o 1 9 0 909.34 919.49 14.08 o 2 9 0 435.93 433.19 8.20 o 3 9 0 1.64 1.51 1.62 o 4 9 0 1301.53 1343.91 24.47 o 5 9 0 230.16 234.58 6.84 o 6 9 0 202.67 204.98 9.26 o 7 9 0 122.81 125.34 7.40 o 8 9 0 21.33 15.99 4.57 o -5 10 0 22.50 25.05 2.97 o -4 10 0 30.31 33.65 2.57 o -3 10 0 116.58 126.26 6.74 o -2 10 0 64.73 67.12 2.82 o -1 10 0 1.60 2.92 1.01 o 0 10 0 178.20 172.79 5.11 o 1 10 0 523.05 524.78 12.16 o 2 10 0 160.24 158.26 5.19 o 3 10 0 761.68 779.97 13.67 o 4 10 0 113.13 105.40 3.60 o 5 10 0 33.03 31.22 2.94 o 6 10 0 223.50 242.49 10.45 o 7 10 0 0.78 1.71 3.14 o -4 11 0 74.16 92.86 10.18 o -3 11 0 10.23 5.54 1.75 o -2 11 0 0.25 2.20 4.22 o -1 11 0 17.44 21.33 2.23 o 0 11 0 438.01 443.32 10.11 o 1 11 0 0.58 -1.14 1.14 o 2 11 0 308.78 308.19 7.72 o 3 11 0 238.19 258.70 5.93 o 4 11 0 5.61 2.83 1.61 o 5 11 0 432.34 438.40 21.77 o 6 11 0 57.01 73.38 7.71 o -3 12 0 2.77 4.00 3.14 o -2 12 0 37.50 38.83 5.42 o -1 12 0 85.97 80.59 5.15 o 0 12 0 3.23 3.23 1.69 o 1 12 0 4.25 7.27 1.68 o 2 12 0 244.15 238.46 6.59 o 3 12 0 42.16 46.33 2.91 o 4 12 0 308.62 314.92 23.41 o 5 12 0 25.14 25.10 2.74 o -1 13 0 0.01 -2.19 2.19 o 0 13 0 21.81 19.34 3.21 o 1 13 0 139.11 143.13 6.91 o 2 13 0 1.41 -0.21 2.43 o 3 13 0 242.08 243.68 9.23 o -2 -13 1 66.04 64.96 4.72 o -1 -13 1 138.20 143.76 7.03 o 0 -13 1 1.23 -0.67 2.19 o -4 -12 1 16.82 20.12 3.47 o -3 -12 1 1.86 4.14 1.85 o -2 -12 1 148.29 144.18 5.38 o -1 -12 1 35.27 28.88 2.75 o 0 -12 1 584.97 595.95 17.76 o 1 -12 1 95.66 90.93 5.45 o 2 -12 1 81.33 80.23 7.14 o -6 -11 1 67.09 62.29 5.42 o -5 -11 1 40.57 46.44 3.13 o -4 -11 1 5.07 6.55 1.61 o -3 -11 1 202.50 206.56 5.16 o -2 -11 1 6.61 6.46 1.87 o -1 -11 1 668.06 662.01 15.78 o 0 -11 1 49.46 51.88 4.42 o 1 -11 1 6.13 7.15 1.67 o 2 -11 1 454.62 458.22 10.00 o 3 -11 1 1.18 1.34 1.39 o 4 -11 1 164.96 158.62 7.52 o -7 -10 1 20.43 22.27 5.14 o -6 -10 1 33.96 28.31 2.15 o -5 -10 1 151.84 151.03 5.38 o -4 -10 1 329.43 347.49 11.46 o -3 -10 1 0.24 0.05 1.00 o -2 -10 1 322.34 335.02 8.32 o -1 -10 1 125.21 137.08 4.39 o 0 -10 1 260.80 253.07 5.89 o 1 -10 1 1620.26 1666.91 27.14 o 2 -10 1 222.79 215.77 5.31 o 3 -10 1 143.54 144.85 5.35 o 4 -10 1 15.90 22.29 2.37 o 5 -10 1 22.83 23.35 3.36 o -7 -9 1 33.24 25.64 3.82 o -6 -9 1 129.89 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443.12 495.27 7.97 o 0 -7 1 823.67 825.41 12.39 o 1 -7 1 2639.29 2634.39 34.03 o 2 -7 1 1304.61 1327.54 19.56 o 3 -7 1 1371.52 1305.59 21.10 o 4 -7 1 136.17 133.52 4.85 o 5 -7 1 215.60 224.07 7.09 o 6 -7 1 196.82 187.46 6.65 o 7 -7 1 29.46 28.84 4.11 o -8 -6 1 4.59 7.09 2.47 o -7 -6 1 323.42 326.04 13.31 o -6 -6 1 660.46 649.74 13.75 o -5 -6 1 38.36 37.22 1.78 o -4 -6 1 572.69 631.65 9.84 o -3 -6 1 1376.98 1421.13 20.45 o -2 -6 1 170.67 217.33 4.04 o -1 -6 1 271.35 279.82 4.89 o 0 -6 1 3524.17 3546.50 48.94 o 1 -6 1 218.99 198.59 3.39 o 2 -6 1 4167.16 4073.69 56.35 o 3 -6 1 230.78 236.57 6.62 o 4 -6 1 1789.15 1812.15 37.89 o 5 -6 1 508.04 485.26 12.16 o 6 -6 1 17.32 15.18 2.02 o 7 -6 1 296.69 301.74 12.07 o 8 -6 1 0.41 1.14 2.57 o -9 -5 1 174.37 167.34 7.64 o -8 -5 1 341.30 342.69 9.04 o -7 -5 1 1239.45 1221.04 23.92 o -6 -5 1 36.12 40.23 3.50 o -5 -5 1 793.17 800.83 13.69 o -4 -5 1 173.61 199.49 3.56 o -3 -5 1 4.56 10.92 1.80 o -2 -5 1 133.48 118.28 2.53 o -1 -5 1 5502.17 6057.91 76.39 o 0 -5 1 832.12 893.09 11.17 o 1 -5 1 4900.18 4993.00 58.94 o 2 -5 1 1930.42 1908.10 24.72 o 3 -5 1 2254.70 2295.00 46.68 o 4 -5 1 3228.49 3145.65 63.60 o 5 -5 1 43.79 57.74 4.73 o 6 -5 1 240.66 246.12 7.41 o 7 -5 1 140.86 135.44 7.27 o 8 -5 1 7.03 5.14 2.86 o -9 -4 1 275.77 277.57 17.42 o -8 -4 1 590.83 577.25 13.18 o -7 -4 1 269.14 255.60 6.98 o -6 -4 1 992.29 1004.03 19.61 o -5 -4 1 325.89 321.50 7.53 o -4 -4 1 190.38 203.35 2.97 o -3 -4 1 101.15 113.21 2.27 o -2 -4 1 48.27 27.86 1.36 o -1 -4 1 643.86 684.74 10.04 o 0 -4 1 1652.27 1646.51 21.24 o 1 -4 1 3593.82 3726.24 64.93 o 2 -4 1 2066.61 2002.91 27.85 o 3 -4 1 5032.81 5294.29 130.10 o 4 -4 1 1002.80 948.11 20.43 o 5 -4 1 1231.83 1190.83 25.46 o 6 -4 1 299.11 279.79 10.43 o 7 -4 1 165.17 166.00 7.89 o 8 -4 1 133.68 136.63 7.60 o -9 -3 1 425.04 466.94 15.03 o -8 -3 1 584.24 554.71 12.72 o -7 -3 1 910.13 886.23 18.04 o -6 -3 1 1176.50 1139.13 21.86 o -5 -3 1 342.98 362.60 8.11 o -4 -3 1 99.10 89.61 1.89 o -3 -3 1 1025.34 1161.76 14.33 o -2 -3 1 964.13 1111.30 13.84 o -1 -3 1 2306.52 2456.04 29.77 o 0 -3 1 6617.95 6466.38 162.72 o 1 -3 1 1616.54 1646.40 22.75 o 2 -3 1 7698.27 7522.86 337.83 o 3 -3 1 858.38 836.47 17.99 o 4 -3 1 4094.48 3988.42 67.90 o 5 -3 1 2389.96 2266.20 46.31 o 6 -3 1 349.84 361.43 12.40 o 7 -3 1 776.32 814.24 24.35 o 8 -3 1 9.54 15.59 3.16 o 9 -3 1 45.65 54.53 6.57 o -9 -2 1 69.18 73.14 4.83 o -8 -2 1 993.69 966.67 31.69 o -7 -2 1 1018.16 988.78 26.14 o -6 -2 1 663.84 674.04 15.60 o -5 -2 1 1804.27 1773.36 36.50 o -4 -2 1 186.09 232.69 5.25 o -3 -2 1 2265.73 2572.06 35.36 o -2 -2 1 33.52 29.71 1.32 o -1 -2 1 2728.93 2846.34 35.02 o 0 -2 1 1393.81 1475.77 17.78 o 1 -2 1 8535.00 7947.01 164.01 o 2 -2 1 2665.28 2720.02 54.00 o 3 -2 1 8884.31 8087.37 311.46 o 4 -2 1 3596.51 3619.94 61.61 o 5 -2 1 334.02 327.79 8.14 o 6 -2 1 974.91 929.92 26.10 o 7 -2 1 87.49 84.19 5.42 o 8 -2 1 358.85 372.92 13.85 o 9 -2 1 0.44 6.85 3.43 o -9 -1 1 464.93 472.52 21.41 o -8 -1 1 780.04 699.21 27.98 o -7 -1 1 411.36 405.19 10.70 o -6 -1 1 3349.89 3300.78 66.36 o -5 -1 1 152.78 144.57 4.55 o -4 -1 1 2906.38 2909.66 49.67 o -3 -1 1 419.88 486.18 7.20 o -2 -1 1 1581.74 1631.64 24.74 o -1 -1 1 1899.83 2016.81 34.78 o 0 -1 1 1463.87 1516.61 28.43 o 1 -1 1 95.07 89.81 3.81 o 2 -1 1 30708.83 26990.45 1104.09 o 3 -1 1 935.71 814.47 16.84 o 4 -1 1 1232.52 1121.72 23.12 o 5 -1 1 4786.44 4657.51 91.89 o 6 -1 1 1768.17 1714.62 35.63 o 7 -1 1 1308.93 1294.10 35.53 o 8 -1 1 262.93 268.58 10.84 o 9 -1 1 10.21 6.00 3.14 o -9 0 1 413.99 428.26 20.27 o -8 0 1 176.69 170.43 8.09 o -7 0 1 1199.74 1200.86 26.33 o -6 0 1 1128.92 1119.42 24.20 o -5 0 1 1969.55 1924.93 48.78 o -4 0 1 866.38 847.07 18.08 o -3 0 1 333.85 398.23 6.49 o -2 0 1 1645.04 1720.13 23.79 o -1 0 1 3266.11 3179.08 44.83 o 0 0 1 4.63 5.51 0.60 o 1 0 1 904.84 933.12 16.25 o 2 0 1 32045.41 26518.91 1304.73 o 3 0 1 234.13 209.40 4.23 o 4 0 1 6434.72 6233.64 162.41 o 5 0 1 1611.93 1564.71 32.19 o 6 0 1 440.06 443.35 10.80 o 7 0 1 580.99 574.93 13.87 o 8 0 1 48.91 54.89 4.66 o 9 0 1 224.58 233.26 13.13 o -9 1 1 244.65 251.25 14.28 o -8 1 1 563.90 575.20 20.27 o -7 1 1 760.42 739.63 45.68 o -6 1 1 2599.13 2553.69 51.97 o -5 1 1 3217.33 3060.71 61.31 o -4 1 1 539.06 535.61 8.85 o -3 1 1 1262.50 1230.45 17.11 o -2 1 1 118.00 130.65 2.12 o -1 1 1 1172.89 1217.22 19.17 o 0 1 1 1055.17 1105.92 13.57 o 1 1 1 5762.80 5204.75 68.75 o 2 1 1 6459.80 6399.73 156.29 o 3 1 1 7051.46 6812.09 155.04 o 4 1 1 3272.78 3174.46 48.19 o 5 1 1 1244.39 1168.92 18.51 o 6 1 1 4369.32 4236.47 84.28 o 7 1 1 509.59 502.47 12.41 o 8 1 1 866.79 889.80 20.63 o 9 1 1 41.12 47.68 5.71 o -9 2 1 387.06 396.00 19.99 o -8 2 1 418.12 433.58 15.56 o -7 2 1 295.79 294.06 15.56 o -6 2 1 1454.87 1474.38 39.38 o -5 2 1 179.91 187.99 4.40 o -4 2 1 3547.43 3481.24 53.42 o -3 2 1 124.27 155.04 2.25 o -2 2 1 428.88 429.33 7.40 o -1 2 1 319.73 323.80 4.43 o 0 2 1 430.16 427.44 6.31 o 1 2 1 77.70 97.52 2.43 o 2 2 1 6301.21 5780.60 98.70 o 3 2 1 3823.04 3953.31 55.12 o 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