#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/53/2215311.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_2215311_Fobs loop_ _publ_author_name 'Choi, Hong Dae' 'Seo, Pil Ja' 'Son, Byeng Wha' 'Lee, Uk' _publ_section_title ; 5-Iodo-3-methylsulfinyl-2-phenyl-1-benzofuran ; _journal_coeditor_code ZL2044 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3745 _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 93.584 _cell_angle_beta 92.941 _cell_angle_gamma 112.197 _cell_length_a 8.1495 _cell_length_b 8.1823 _cell_length_c 11.2007 _exptl_crystal_F_000 372.00 _reflns_d_resolution_high 0.7500 _[local]_cod_data_source_file zl2044Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 07RS IN P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 210.17 _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 6546.48 5986.29 118.85 o 2 0 0 112.47 113.32 2.23 o 3 0 0 2545.94 2555.99 29.87 o 4 0 0 2629.08 2597.71 37.81 o 5 0 0 4362.04 4429.97 51.74 o 6 0 0 1.03 1.86 1.16 o 7 0 0 203.34 203.63 5.23 o 8 0 0 317.16 298.90 7.08 o 9 0 0 149.65 158.51 5.34 o -10 1 0 33.06 39.00 4.83 o -9 1 0 5.34 7.06 2.60 o -8 1 0 35.39 35.72 2.48 o -7 1 0 517.93 503.22 9.44 o -6 1 0 1774.08 1765.55 21.72 o -5 1 0 307.52 331.24 9.66 o -4 1 0 2791.93 2366.96 49.40 o -3 1 0 1991.69 1933.64 45.68 o -2 1 0 711.82 693.25 8.43 o -1 1 0 1869.37 1949.31 28.09 o 0 1 0 71.72 81.93 1.67 o 1 1 0 13260.19 12352.89 312.08 o 2 1 0 7477.20 7401.74 85.42 o 3 1 0 214.76 197.24 3.11 o 4 1 0 5.40 10.83 1.30 o 5 1 0 1375.22 1350.27 20.75 o 6 1 0 1221.86 1175.26 19.50 o 7 1 0 11.67 13.10 1.86 o 8 1 0 15.08 14.87 2.05 o 9 1 0 27.65 28.70 2.94 o -10 2 0 373.56 401.49 13.74 o -8 2 0 78.30 80.97 5.20 o -7 2 0 60.37 59.52 2.05 o -6 2 0 652.36 644.94 15.37 o -5 2 0 4337.75 4297.15 50.15 o -4 2 0 717.67 708.98 9.14 o -2 2 0 19427.59 17766.47 305.17 o -1 2 0 9389.44 9443.03 110.16 o 1 2 0 1605.36 1732.73 28.16 o 2 2 0 2899.98 2826.53 35.77 o 3 2 0 7122.48 7508.04 91.94 o 4 2 0 2471.34 2557.75 37.29 o 5 2 0 479.79 477.33 9.29 o 6 2 0 1216.01 1177.89 19.30 o 7 2 0 757.88 743.15 13.79 o 8 2 0 4.03 7.58 2.04 o -10 3 0 0.15 4.09 2.97 o -9 3 0 301.31 313.84 11.14 o -8 3 0 221.41 209.95 5.50 o -7 3 0 672.18 683.67 12.21 o -6 3 0 547.44 546.55 9.85 o -5 3 0 676.20 656.04 8.69 o -4 3 0 3765.93 3691.15 32.20 o -3 3 0 555.12 542.24 9.84 o -2 3 0 4333.85 4736.11 55.95 o -1 3 0 240.69 294.99 4.84 o 0 3 0 10511.20 10473.25 245.89 o 1 3 0 4483.70 4317.97 94.97 o 2 3 0 10.80 10.94 1.62 o 3 3 0 66.90 59.27 3.71 o 4 3 0 505.14 479.77 10.03 o 5 3 0 1270.04 1277.78 20.61 o 6 3 0 718.95 693.08 23.96 o 7 3 0 93.56 90.95 4.01 o 8 3 0 168.72 162.58 5.76 o -10 4 0 306.48 326.84 11.88 o -9 4 0 43.01 42.01 4.83 o -8 4 0 75.18 74.78 3.27 o -7 4 0 86.30 81.05 4.64 o -6 4 0 2274.14 2159.75 45.87 o -5 4 0 3422.53 3489.38 50.79 o -4 4 0 255.35 279.49 5.78 o -3 4 0 1836.70 1842.35 27.44 o -2 4 0 2456.45 2470.35 29.23 o -1 4 0 3927.72 4025.65 46.94 o 0 4 0 1345.79 1451.27 17.79 o 1 4 0 6072.43 6460.49 81.66 o 2 4 0 3344.19 3376.33 67.47 o 3 4 0 484.96 510.74 11.51 o 4 4 0 9.74 9.22 2.23 o 5 4 0 454.01 417.89 10.96 o 6 4 0 703.99 706.43 25.81 o 7 4 0 55.15 48.24 3.38 o -10 5 0 133.14 139.68 4.97 o -9 5 0 431.90 424.28 9.32 o -8 5 0 118.31 116.50 4.18 o -7 5 0 15.51 15.52 1.69 o -6 5 0 326.68 329.25 7.09 o -5 5 0 2110.17 2023.41 30.71 o -4 5 0 4687.18 4745.46 68.24 o -3 5 0 19.84 21.60 1.69 o -2 5 0 498.52 528.80 7.24 o -1 5 0 1928.09 1957.00 23.72 o 0 5 0 3759.08 3715.01 43.80 o 1 5 0 955.18 994.52 13.07 o 2 5 0 646.44 638.20 11.40 o 3 5 0 673.10 718.62 12.86 o 4 5 0 677.87 649.92 12.33 o 5 5 0 528.89 506.62 16.16 o 6 5 0 31.70 25.76 2.67 o 7 5 0 482.21 499.54 16.34 o -10 6 0 41.62 48.40 3.27 o -9 6 0 21.79 23.55 2.48 o -8 6 0 367.91 354.18 8.13 o -7 6 0 603.16 581.17 11.16 o -6 6 0 1803.88 1748.19 33.61 o -5 6 0 3.39 13.91 4.27 o -4 6 0 1544.99 1458.11 22.98 o -3 6 0 3006.27 2964.49 43.97 o -2 6 0 2637.51 2743.00 40.83 o -1 6 0 743.59 714.70 15.52 o 0 6 0 346.33 366.62 5.90 o 1 6 0 2262.58 2317.69 34.79 o 2 6 0 599.71 627.09 27.30 o 3 6 0 109.73 96.80 3.84 o 4 6 0 20.20 22.83 2.59 o 5 6 0 302.64 285.87 7.72 o 6 6 0 339.60 332.41 13.00 o -10 7 0 302.71 298.63 8.13 o -9 7 0 45.40 50.64 3.27 o -8 7 0 131.09 126.92 4.59 o -7 7 0 25.92 25.28 2.36 o -6 7 0 889.78 844.71 15.10 o -5 7 0 1751.52 1668.77 26.52 o -4 7 0 23.86 25.76 2.22 o -3 7 0 1571.73 1554.21 24.69 o -2 7 0 1167.58 1115.69 18.51 o -1 7 0 1793.53 1803.17 40.11 o 0 7 0 956.20 999.59 16.64 o 1 7 0 178.67 200.11 5.44 o 2 7 0 919.11 966.32 16.90 o 3 7 0 386.33 377.35 8.88 o 4 7 0 63.41 74.14 3.84 o 5 7 0 0.62 3.34 3.71 o -9 8 0 343.17 347.82 8.79 o -8 8 0 437.53 413.36 9.58 o -7 8 0 8.23 12.88 2.10 o -6 8 0 162.64 152.95 5.12 o -5 8 0 652.56 630.25 12.33 o -4 8 0 2995.86 2907.26 75.77 o -3 8 0 1455.97 1436.22 23.50 o -2 8 0 43.24 43.83 2.85 o -1 8 0 39.43 37.51 4.09 o 0 8 0 1783.71 1828.79 41.60 o 1 8 0 989.46 1009.10 26.00 o 2 8 0 12.14 19.77 2.32 o 3 8 0 142.02 146.89 5.26 o -8 9 0 204.52 196.47 6.43 o -7 9 0 155.93 155.08 7.61 o -6 9 0 178.20 167.35 5.50 o -5 9 0 12.76 15.30 2.22 o -4 9 0 392.79 389.66 9.03 o -3 9 0 1185.46 1171.37 20.35 o -2 9 0 334.52 329.81 12.26 o -1 9 0 137.00 141.50 7.80 o 0 9 0 7.45 11.14 3.34 o 1 9 0 930.33 912.91 24.88 o -6 10 0 68.89 65.83 3.80 o -5 10 0 1115.41 1073.33 19.69 o -4 10 0 517.06 517.77 11.40 o -3 10 0 26.48 27.48 4.46 o -2 10 0 490.90 495.45 16.34 o -1 10 0 288.34 280.04 11.51 o 1 -10 1 478.57 534.45 17.46 o 2 -10 1 131.05 136.31 7.80 o 3 -10 1 180.04 186.82 9.29 o 4 -10 1 283.38 262.58 11.14 o 5 -10 1 90.09 95.92 4.44 o 6 -10 1 335.08 332.56 8.65 o -1 -9 1 148.03 148.56 8.54 o 0 -9 1 99.93 105.48 7.06 o 1 -9 1 69.14 80.97 5.94 o 2 -9 1 1679.68 1689.52 39.74 o 3 -9 1 704.84 687.21 13.36 o 4 -9 1 2.74 6.29 4.27 o 5 -9 1 97.51 90.67 3.91 o 6 -9 1 278.20 273.96 7.34 o 7 -9 1 603.03 581.15 14.11 o 8 -9 1 28.39 30.35 3.53 o -3 -8 1 88.10 87.37 4.19 o -2 -8 1 369.96 373.09 9.84 o -1 -8 1 428.29 416.58 9.09 o 0 -8 1 295.79 293.78 11.14 o 1 -8 1 744.44 769.92 20.80 o 2 -8 1 2.92 2.54 1.51 o 3 -8 1 393.99 383.01 8.51 o 4 -8 1 448.60 446.89 11.51 o 5 -8 1 99.40 113.13 10.40 o 6 -8 1 156.83 156.21 5.12 o 7 -8 1 268.91 259.90 6.96 o 8 -8 1 509.04 497.64 10.90 o 9 -8 1 47.44 53.64 4.27 o -4 -7 1 295.52 318.87 10.40 o -3 -7 1 1386.97 1476.05 24.41 o -2 -7 1 625.94 626.33 12.16 o -1 -7 1 229.35 242.20 6.07 o 0 -7 1 994.48 1002.71 16.75 o 1 -7 1 2933.29 2971.34 44.51 o 2 -7 1 3272.41 3313.11 49.24 o 3 -7 1 14.58 19.23 1.96 o 4 -7 1 558.14 535.21 10.23 o 5 -7 1 517.51 499.07 9.85 o 6 -7 1 926.10 913.33 23.58 o 7 -7 1 501.24 456.79 10.77 o 8 -7 1 146.73 143.63 4.85 o 9 -7 1 467.11 455.06 10.23 o 10 -7 1 86.02 100.28 6.31 o -6 -6 1 235.71 262.58 11.51 o -5 -6 1 147.32 142.19 6.50 o -4 -6 1 249.05 254.94 6.77 o -3 -6 1 270.53 266.45 6.77 o -2 -6 1 1691.40 1738.69 27.30 o -1 -6 1 1185.47 1217.05 31.76 o 0 -6 1 303.08 282.84 4.87 o 1 -6 1 324.10 335.10 6.60 o 2 -6 1 1522.00 1518.39 23.64 o 3 -6 1 2292.21 2234.14 33.61 o 4 -6 1 496.40 509.66 16.71 o 5 -6 1 8.42 10.25 1.43 o 6 -6 1 28.77 28.88 2.10 o 7 -6 1 814.84 771.78 13.92 o 8 -6 1 557.22 535.67 10.90 o 9 -6 1 1.64 3.78 1.43 o 10 -6 1 138.80 143.79 9.66 o -7 -5 1 35.87 37.14 5.57 o -6 -5 1 36.45 37.11 2.94 o -5 -5 1 23.43 31.24 2.67 o -4 -5 1 1148.86 1107.34 18.77 o -3 -5 1 686.49 689.44 12.46 o -2 -5 1 369.36 349.18 7.30 o -1 -5 1 3733.17 3768.65 54.23 o 0 -5 1 3478.93 3687.73 52.36 o 1 -5 1 2628.52 2608.09 37.81 o 2 -5 1 549.16 545.21 7.39 o 3 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o -7 1 1 2553.29 2619.10 38.74 o -6 1 1 537.95 515.57 7.49 o -5 1 1 13.93 14.33 1.09 o -4 1 1 1187.29 1172.32 53.48 o -3 1 1 19683.70 19327.12 564.03 o -2 1 1 44171.09 36051.89 904.10 o -1 1 1 0.35 3.81 0.37 o 0 1 1 1833.26 1855.68 23.76 o 1 1 1 3251.21 3292.33 46.35 o 2 1 1 5199.10 5330.78 61.65 o 3 1 1 1932.41 2086.72 24.87 o 4 1 1 606.85 629.22 8.50 o 5 1 1 1243.22 1203.07 15.30 o 6 1 1 436.22 431.49 8.53 o 7 1 1 319.56 324.60 7.34 o 8 1 1 24.54 25.96 2.32 o 9 1 1 404.07 421.17 13.37 o -10 2 1 24.90 46.43 4.83 o -9 2 1 391.26 393.32 13.00 o -8 2 1 215.92 219.50 8.54 o -7 2 1 176.75 180.88 5.25 o -6 2 1 4030.69 4053.32 47.59 o -5 2 1 189.06 168.52 4.62 o -4 2 1 43.92 39.55 1.36 o -3 2 1 701.22 736.44 11.04 o -2 2 1 2076.72 2060.45 29.79 o -1 2 1 18548.58 16897.25 195.67 o 0 2 1 84.73 93.05 1.69 o 1 2 1 226.10 253.50 3.78 o 2 2 1 831.46 842.39 15.22 o 3 2 1 2886.06 2810.76 33.30 o 4 2 1 759.86 730.48 10.31 o 5 2 1 236.74 234.42 5.38 o 6 2 1 36.36 43.79 2.48 o 7 2 1 372.41 373.54 8.27 o 8 2 1 662.00 668.16 18.20 o -10 3 1 0.97 1.86 2.60 o -9 3 1 36.78 38.63 4.46 o -8 3 1 764.87 773.44 13.91 o -7 3 1 1160.49 1165.41 18.91 o -6 3 1 43.77 47.85 2.32 o -5 3 1 2998.14 3019.33 46.53 o -4 3 1 9387.36 9555.24 125.74 o -3 3 1 3331.42 3479.38 55.52 o -2 3 1 343.14 340.77 8.17 o -1 3 1 5961.68 5992.78 69.23 o 0 3 1 6861.50 6611.00 169.04 o 1 3 1 5375.51 5915.70 68.44 o 2 3 1 1320.38 1355.31 21.43 o 3 3 1 80.00 76.73 2.17 o 4 3 1 3087.37 3033.59 90.25 o 5 3 1 1016.33 985.65 16.55 o 6 3 1 54.66 49.18 2.85 o 7 3 1 3.80 8.62 2.41 o 8 3 1 113.98 125.53 6.69 o -10 4 1 29.32 38.63 4.46 o -9 4 1 220.19 219.27 6.13 o -8 4 1 61.78 60.49 3.34 o -7 4 1 1010.89 1020.79 27.30 o -6 4 1 1756.41 1763.74 40.30 o -5 4 1 17.13 31.20 2.97 o -4 4 1 288.65 341.15 6.57 o -3 4 1 5984.36 6192.87 90.44 o -2 4 1 5106.79 5047.23 58.73 o -1 4 1 669.64 646.25 8.56 o 0 4 1 1909.47 2037.86 29.81 o 1 4 1 499.35 493.95 7.44 o 2 4 1 1278.14 1301.27 16.51 o 3 4 1 1122.77 1130.27 18.12 o 4 4 1 160.03 150.66 4.44 o 5 4 1 824.80 784.41 14.86 o 6 4 1 378.62 363.69 8.53 o 7 4 1 306.04 287.84 10.40 o -10 5 1 75.61 79.79 3.91 o -9 5 1 150.84 156.91 5.12 o -8 5 1 936.70 925.19 16.41 o -7 5 1 119.18 115.72 3.91 o -6 5 1 2008.60 2006.17 30.85 o -5 5 1 1450.86 1411.16 36.21 o -4 5 1 594.50 573.46 10.24 o -3 5 1 787.60 806.80 13.39 o -2 5 1 618.46 610.45 8.17 o -1 5 1 8329.03 8433.66 97.31 o 0 5 1 1435.11 1522.33 22.97 o 1 5 1 3.62 7.92 1.08 o 2 5 1 293.70 318.05 11.14 o 3 5 1 1492.68 1483.17 23.50 o 4 5 1 745.75 768.08 20.61 o 5 5 1 27.17 33.09 2.67 o 6 5 1 84.09 84.04 4.18 o -10 6 1 2.85 3.98 1.78 o -9 6 1 32.18 36.13 2.75 o -8 6 1 591.29 573.46 11.42 o -7 6 1 1340.92 1338.49 30.46 o -6 6 1 1115.37 1087.86 18.25 o -5 6 1 1449.61 1459.59 23.24 o -4 6 1 1109.57 1104.87 17.99 o -3 6 1 2010.37 2009.66 30.59 o -2 6 1 901.59 877.44 14.71 o -1 6 1 6.73 5.66 0.85 o 0 6 1 2513.48 2552.72 31.01 o 1 6 1 527.73 546.58 10.20 o 2 6 1 622.85 605.13 11.26 o 3 6 1 54.32 51.24 2.94 o 4 6 1 477.44 475.28 10.96 o 5 6 1 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