#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/75/2217509.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_2217509_Fobs loop_ _publ_author_name 'Choi, Hong Dae' 'Seo, Pil Ja' 'Son, Byeng Wha' 'Lee, Uk' _publ_section_title ; 5-Iodo-2,7-dimethyl-3-phenylsulfinyl-1-benzofuran ; _journal_coeditor_code GK2130 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o486 _journal_volume 64 _journal_year 2008 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 113.015 _cell_angle_gamma 90.000 _cell_length_a 24.4683 _cell_length_b 8.1686 _cell_length_c 16.2345 _exptl_crystal_F_000 1552.00 _reflns_d_resolution_high 0.7830 _[local]_cod_data_source_file gk2130Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 07YS IN C2/C' _shelx_refln_list_code 4 _shelx_f_calc_maximum 537.35 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' 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 4 0 0 45778.60 42681.87 706.44 o 6 0 0 905.52 721.47 21.43 o 8 0 0 65345.79 64174.81 637.94 o 10 0 0 11290.64 10930.84 186.62 o 12 0 0 99887.88 100979.91 996.93 o 14 0 0 22302.40 23208.69 328.84 o 16 0 0 9072.55 8866.64 127.78 o 18 0 0 63588.09 61827.50 644.08 o 20 0 0 7282.02 7658.16 182.37 o 22 0 0 833.73 821.38 64.52 o 24 0 0 19242.48 19170.51 366.19 o 26 0 0 2788.78 2998.37 122.41 o 28 0 0 1629.53 1831.55 104.36 o 1 1 0 60427.45 48927.21 752.70 o 3 1 0 7772.33 8103.11 74.70 o 5 1 0 773.44 818.73 14.16 o 7 1 0 114228.76 103738.86 608.38 o 9 1 0 4.09 188.35 43.05 o 11 1 0 39105.52 40157.17 295.10 o 13 1 0 2743.37 2831.58 47.64 o 15 1 0 2707.20 2721.11 49.69 o 17 1 0 7451.10 7278.37 94.97 o 19 1 0 5159.07 5345.83 81.43 o 21 1 0 62.16 166.15 43.91 o 23 1 0 3375.16 3301.87 67.56 o 25 1 0 9592.76 9813.91 134.59 o 27 1 0 330.35 390.15 59.13 o 0 2 0 121624.66 113166.80 1113.07 o 2 2 0 38715.91 38743.61 293.11 o 4 2 0 1595.84 1685.74 25.63 o 6 2 0 6963.63 6917.46 70.49 o 8 2 0 180.94 221.35 10.51 o 10 2 0 346.49 480.24 22.88 o 12 2 0 38069.91 39000.70 266.61 o 14 2 0 20.14 43.33 14.07 o 16 2 0 317.95 355.73 26.17 o 18 2 0 5223.73 5219.18 79.80 o 20 2 0 14849.29 14680.04 164.47 o 22 2 0 3542.30 3565.05 69.99 o 24 2 0 1270.36 1238.64 44.74 o 26 2 0 74.25 57.57 23.28 o 28 2 0 53.97 53.40 25.75 o 1 3 0 135119.52 125003.32 1434.59 o 3 3 0 9714.04 11375.63 90.37 o 5 3 0 62622.41 59209.39 415.65 o 7 3 0 41289.50 42019.11 687.83 o 9 3 0 9190.77 9734.34 126.43 o 11 3 0 54255.08 54825.32 332.59 o 13 3 0 57167.06 55988.72 377.56 o 15 3 0 608.01 696.87 27.64 o 17 3 0 6053.97 6016.64 85.70 o 19 3 0 27982.10 26988.78 262.14 o 21 3 0 55.95 83.86 21.02 o 23 3 0 14228.92 14316.09 169.76 o 25 3 0 7825.43 7866.71 118.80 o 27 3 0 1645.24 1522.77 53.22 o 0 4 0 31191.02 32261.64 472.83 o 2 4 0 5231.30 5396.58 51.46 o 4 4 0 5874.26 6480.28 60.20 o 6 4 0 24446.18 24829.37 187.51 o 8 4 0 14995.92 16045.49 130.65 o 10 4 0 1949.30 1888.28 29.24 o 12 4 0 27302.17 26626.36 242.56 o 14 4 0 1220.40 1173.42 26.41 o 16 4 0 1161.18 1172.27 28.44 o 18 4 0 3596.38 3620.76 66.27 o 20 4 0 1640.03 1694.34 47.47 o 22 4 0 1954.28 1975.72 68.45 o 24 4 0 3353.37 3641.30 142.12 o 26 4 0 3009.87 2977.62 120.33 o 1 5 0 4006.99 4401.95 47.39 o 3 5 0 818.19 1028.19 26.32 o 5 5 0 2697.71 2804.74 36.78 o 7 5 0 1210.84 1278.76 25.56 o 9 5 0 108.73 137.41 12.89 o 11 5 0 3133.93 3376.53 54.71 o 13 5 0 5255.00 5393.35 132.88 o 15 5 0 33.29 17.48 29.05 o 17 5 0 370.13 428.43 50.42 o 19 5 0 1459.56 1437.55 55.72 o 21 5 0 33.42 82.22 28.37 o 23 5 0 821.82 852.22 51.75 o 25 5 0 860.43 791.33 51.54 o 0 6 0 24867.41 25251.81 275.18 o 2 6 0 7358.01 7612.89 74.20 o 4 6 0 3299.00 3322.63 52.13 o 6 6 0 29487.27 29298.00 262.58 o 8 6 0 7050.92 7124.36 88.49 o 10 6 0 5217.72 5193.87 74.22 o 12 6 0 27102.12 27084.93 255.13 o 14 6 0 2950.25 2812.35 56.72 o 16 6 0 637.08 711.28 32.67 o 18 6 0 7371.75 7361.37 107.29 o 20 6 0 3145.75 3151.59 86.84 o 22 6 0 2601.35 2745.06 84.86 o 1 7 0 10238.61 10129.77 143.39 o 3 7 0 186.77 236.35 63.69 o 5 7 0 7440.91 7518.78 93.10 o 7 7 0 7525.92 7451.18 94.35 o 9 7 0 1569.16 1551.12 50.51 o 11 7 0 8515.90 8201.10 105.43 o 13 7 0 4197.65 4111.61 71.27 o 15 7 0 890.01 921.31 37.15 o 17 7 0 530.67 583.65 33.48 o 19 7 0 4381.66 4561.58 84.57 o 21 7 0 124.32 113.31 25.39 o 0 8 0 12.83 24.90 30.08 o 2 8 0 387.42 402.55 32.04 o 4 8 0 866.75 863.85 53.63 o 6 8 0 797.23 687.26 38.94 o 8 8 0 276.89 369.54 34.09 o 10 8 0 2196.74 2166.40 64.70 o 12 8 0 20.92 6.67 23.63 o 14 8 0 157.49 158.37 23.67 o 16 8 0 30.47 37.96 21.46 o 18 8 0 2.91 5.00 28.61 o 1 9 0 6009.29 5770.11 111.27 o 3 9 0 276.47 352.06 37.14 o 5 9 0 523.58 564.41 41.21 o 7 9 0 6674.28 6582.95 122.57 o 9 9 0 152.46 106.32 29.15 o 11 9 0 4213.07 4174.49 97.13 o 13 9 0 1287.62 1433.59 60.59 o 0 10 0 8977.16 8126.01 204.77 o 2 10 0 169.84 148.82 33.66 o 4 10 0 290.98 278.86 37.85 o 6 10 0 2003.07 2005.12 69.63 o 8 10 0 2630.82 2622.00 79.93 o -29 1 1 7629.23 7951.25 243.47 o -27 1 1 331.50 343.70 38.32 o -25 1 1 7814.83 8012.79 116.35 o -23 1 1 9898.82 9562.90 125.61 o -21 1 1 41.21 97.62 55.53 o -19 1 1 25175.56 25423.74 244.61 o -17 1 1 15047.06 14778.90 154.99 o -15 1 1 57.38 68.23 13.65 o -13 1 1 8396.33 8352.70 79.82 o -11 1 1 95704.42 91271.62 640.36 o -9 1 1 109.72 107.14 12.78 o -7 1 1 115742.92 106406.63 741.29 o -5 1 1 35886.60 35370.27 214.01 o -3 1 1 4784.82 5392.71 124.23 o -1 1 1 39166.89 35484.84 370.59 o 1 1 1 22697.44 21829.84 355.21 o 3 1 1 12269.53 12672.76 111.15 o 5 1 1 74429.73 68341.23 529.55 o 7 1 1 82263.39 78530.45 796.59 o 9 1 1 2143.90 2167.81 28.61 o 11 1 1 18954.79 19400.40 145.30 o 13 1 1 40606.05 40496.67 350.36 o 15 1 1 8167.39 8159.34 107.06 o 17 1 1 8325.06 8457.49 106.39 o 19 1 1 3525.16 3562.96 65.09 o 21 1 1 1858.85 1832.49 49.19 o 23 1 1 5438.41 5382.33 90.17 o 25 1 1 10218.62 9969.04 170.10 o 27 1 1 2397.15 2439.30 83.25 o -28 2 1 1997.09 2100.90 60.87 o -26 2 1 5633.96 5916.57 99.95 o -24 2 1 6706.32 6729.05 103.24 o -22 2 1 8343.50 7932.81 110.09 o -20 2 1 5144.88 5229.40 81.74 o -18 2 1 58416.23 57512.76 493.55 o -16 2 1 8388.11 8630.02 96.58 o -14 2 1 4815.73 5345.83 59.52 o -12 2 1 32120.12 31268.61 235.74 o -10 2 1 18160.15 17612.21 116.57 o -8 2 1 12599.84 13501.24 90.06 o -6 2 1 39557.71 39426.68 324.96 o -4 2 1 75805.77 71162.13 497.96 o -2 2 1 135959.81 118242.49 1401.91 o 0 2 1 123594.16 108498.45 1111.42 o 2 2 1 20180.21 19865.22 165.72 o 4 2 1 1822.86 2188.92 31.96 o 6 2 1 66669.71 61774.71 441.93 o 8 2 1 36176.31 35969.89 264.85 o 10 2 1 9308.18 10110.92 104.04 o 12 2 1 34040.05 33850.46 238.06 o 14 2 1 39666.09 40037.91 281.14 o 16 2 1 859.43 839.08 38.26 o 18 2 1 9076.20 8884.99 141.93 o 20 2 1 8340.87 8409.77 113.46 o 22 2 1 151.58 163.60 27.86 o 24 2 1 10104.78 9984.11 135.62 o 26 2 1 3893.37 3814.50 80.78 o -27 3 1 27.27 34.30 27.05 o -25 3 1 1760.08 1771.87 53.24 o -23 3 1 199.10 261.05 38.99 o -21 3 1 2474.23 2541.44 57.65 o -19 3 1 1783.19 1737.40 49.99 o -17 3 1 494.26 549.45 27.68 o -15 3 1 155.83 222.88 19.72 o -13 3 1 229.14 238.95 12.56 o -11 3 1 7405.50 7009.68 57.25 o -9 3 1 6101.69 6254.87 59.91 o -7 3 1 2563.92 2838.12 59.24 o -5 3 1 290.58 326.17 23.17 o -3 3 1 10417.70 10974.68 86.83 o -1 3 1 22606.20 23983.21 174.83 o 1 3 1 111.89 139.15 13.57 o 3 3 1 2637.07 2945.96 33.62 o 5 3 1 2943.22 3040.80 40.30 o 7 3 1 17645.09 18536.31 167.65 o 9 3 1 2478.41 2512.27 31.78 o 11 3 1 2390.74 2524.04 44.24 o 13 3 1 493.96 486.62 18.50 o 15 3 1 932.11 961.02 26.20 o 17 3 1 169.58 197.39 24.61 o 19 3 1 904.17 924.42 36.53 o 21 3 1 3079.25 3043.78 64.52 o 23 3 1 775.82 803.29 39.67 o 25 3 1 10.51 15.63 20.56 o -26 4 1 58.54 41.83 29.04 o -24 4 1 10560.67 10361.61 173.94 o -22 4 1 829.81 882.63 47.28 o -20 4 1 7509.58 7627.90 166.50 o -18 4 1 5077.15 5070.04 78.83 o -16 4 1 15884.86 15722.93 156.32 o -14 4 1 5771.16 5633.14 60.32 o -12 4 1 14940.93 14555.69 103.45 o -10 4 1 11235.03 11406.44 116.47 o -8 4 1 5129.59 6005.77 59.60 o -6 4 1 55860.31 55439.92 392.72 o -4 4 1 79.70 65.90 13.63 o -2 4 1 3417.82 3683.78 59.62 o 0 4 1 21076.29 21707.40 162.52 o 2 4 1 58074.84 59334.02 416.93 o 4 4 1 9282.36 9699.58 135.39 o 6 4 1 9426.33 9368.51 83.44 o 8 4 1 8840.92 8164.30 78.40 o 10 4 1 5020.18 5397.16 70.03 o 12 4 1 19882.05 20094.18 193.03 o 14 4 1 9178.07 9347.75 88.32 o 16 4 1 888.36 830.51 25.64 o 18 4 1 15644.17 15280.37 134.73 o 20 4 1 1312.07 1305.48 43.39 o 22 4 1 89.15 112.09 26.88 o 24 4 1 1148.02 1062.76 55.37 o -25 5 1 3846.93 3793.14 101.25 o -23 5 1 16999.87 16172.92 498.86 o -21 5 1 33.16 113.32 38.17 o -19 5 1 5902.74 5673.92 112.21 o -17 5 1 24889.03 24553.07 300.00 o -15 5 1 175.98 175.70 26.40 o -13 5 1 35601.46 35305.14 316.12 o -11 5 1 7317.18 7448.38 90.68 o -9 5 1 4531.17 4603.43 63.90 o -7 5 1 15568.32 14760.54 122.25 o -5 5 1 51929.34 52428.57 374.90 o -3 5 1 203.03 123.88 10.34 o -1 5 1 24319.14 25484.24 191.75 o 1 5 1 53066.22 52376.18 373.37 o 3 5 1 387.06 391.74 30.05 o 5 5 1 17479.83 17795.04 143.26 o 7 5 1 34796.24 34969.48 264.13 o 9 5 1 9863.80 10021.73 94.85 o 11 5 1 20409.72 20753.68 171.96 o 13 5 1 6900.24 6804.11 92.25 o 15 5 1 7252.08 6896.72 81.81 o 17 5 1 2434.83 2505.72 70.09 o 19 5 1 19161.16 19339.12 259.00 o 21 5 1 755.04 694.79 45.28 o 23 5 1 473.60 550.96 43.54 o -24 6 1 1213.34 1256.93 62.67 o -22 6 1 777.22 760.52 48.89 o -20 6 1 462.20 467.79 30.83 o -18 6 1 890.72 849.07 36.29 o -16 6 1 3530.28 3524.41 65.65 o -14 6 1 2497.67 2362.82 50.92 o -12 6 1 1752.30 1772.93 42.26 o -10 6 1 81.32 69.72 15.81 o -8 6 1 1039.88 1091.00 31.18 o -6 6 1 4491.48 4521.90 64.33 o -4 6 1 177.74 193.89 17.06 o -2 6 1 3.03 27.88 13.96 o 0 6 1 7169.45 7314.40 76.93 o 2 6 1 1182.49 1038.12 23.92 o 4 6 1 4177.46 4165.38 50.53 o 6 6 1 164.59 215.38 15.53 o 8 6 1 9962.65 10116.14 114.29 o 10 6 1 5.68 39.01 15.08 o 12 6 1 2434.29 2466.02 56.29 o 14 6 1 49.54 39.33 17.46 o 16 6 1 2052.74 2010.96 77.98 o 18 6 1 1412.10 1607.77 75.18 o 20 6 1 532.52 466.41 42.53 o 22 6 1 11.03 73.95 31.52 o -21 7 1 383.85 448.06 56.22 o -19 7 1 2320.83 2300.15 74.87 o -17 7 1 4309.76 4234.79 76.93 o -15 7 1 117.50 124.82 31.82 o -13 7 1 3488.86 3278.54 61.89 o -11 7 1 8667.08 8643.87 108.15 o -9 7 1 215.21 227.45 21.57 o -7 7 1 1072.29 1098.66 33.75 o -5 7 1 8153.32 8037.65 169.16 o -3 7 1 2900.68 2905.43 51.77 o -1 7 1 9755.28 9686.55 109.97 o 1 7 1 4372.90 4392.82 83.03 o 3 7 1 3950.33 3957.65 79.32 o 5 7 1 6529.25 6823.62 111.37 o 7 7 1 5767.89 5610.42 84.11 o 9 7 1 529.44 556.14 28.03 o 11 7 1 7.01 33.00 20.30 o 13 7 1 6587.16 6381.85 93.73 o 15 7 1 1725.82 1654.19 48.34 o 17 7 1 3949.16 4173.74 78.77 o 19 7 1 1254.05 1169.91 45.33 o -18 8 1 10095.22 9551.78 207.78 o -16 8 1 1085.87 1254.60 55.25 o -14 8 1 919.73 866.72 55.04 o -12 8 1 10900.51 10756.10 132.30 o -10 8 1 5438.34 5285.22 81.93 o -8 8 1 2301.44 2140.02 84.86 o -6 8 1 5450.75 5387.59 100.50 o -4 8 1 9467.09 9211.03 141.67 o -2 8 1 1909.06 1863.80 57.83 o 0 8 1 14415.75 13845.65 188.37 o 2 8 1 5211.61 5052.51 129.46 o 4 8 1 357.39 353.52 32.77 o 6 8 1 12777.46 12499.10 178.24 o 8 8 1 3232.31 3099.77 76.44 o 10 8 1 1.65 25.94 23.09 o 12 8 1 5290.50 5286.04 107.58 o 14 8 1 8501.05 8229.08 144.23 o 16 8 1 683.63 689.96 37.46 o -15 9 1 15.62 4.36 40.87 o -13 9 1 71.43 111.00 46.68 o -11 9 1 2147.52 2244.39 69.90 o -9 9 1 95.10 84.80 27.85 o -7 9 1 1528.62 1373.38 71.89 o -5 9 1 505.07 547.62 53.94 o -3 9 1 23.10 5.83 23.83 o -1 9 1 1407.59 1445.15 85.17 o 1 9 1 244.15 297.54 39.94 o 3 9 1 22.63 -0.21 23.63 o 5 9 1 369.92 357.21 49.79 o 7 9 1 2815.10 2732.95 76.02 o 9 9 1 63.27 120.30 30.68 o 11 9 1 270.90 330.96 43.36 o 13 9 1 771.85 850.80 50.93 o -8 10 1 47.63 98.96 42.32 o -6 10 1 1015.06 919.71 50.21 o -4 10 1 658.92 664.32 46.43 o -2 10 1 4.54 -19.12 28.55 o 0 10 1 597.98 517.15 43.78 o 2 10 1 2590.88 2347.59 74.76 o 4 10 1 195.95 160.31 39.63 o 6 10 1 1175.35 1137.25 56.15 o -28 0 2 1454.40 1304.16 86.52 o -26 0 2 1350.04 1431.13 86.93 o -24 0 2 7939.23 7692.60 193.36 o -22 0 2 28529.01 28613.67 335.92 o -20 0 2 5045.83 5016.51 93.25 o -18 0 2 53846.93 53522.13 1023.04 o -16 0 2 25433.74 25674.44 287.64 o -14 0 2 1226.14 1263.52 42.70 o -12 0 2 36977.02 33884.13 291.88 o -10 0 2 7255.74 7251.57 76.91 o -8 0 2 24007.72 24873.51 240.12 o -6 0 2 288746.81 203190.88 3562.41 o -4 0 2 144074.88 112443.05 935.53 o 0 0 2 6381.25 6237.82 99.59 o 2 0 2 127110.25 102439.31 1426.78 o 4 0 2 22006.66 23269.76 374.48 o 6 0 2 185097.84 163120.34 1169.70 o 8 0 2 20484.68 20287.36 165.15 o 10 0 2 4465.47 4714.19 56.38 o 12 0 2 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176.39 144.56 18.11 o 19 1 2 15151.04 14582.26 230.42 o 21 1 2 3087.58 3103.85 65.16 o 23 1 2 1039.53 947.16 51.11 o 25 1 2 838.94 776.67 57.57 o 27 1 2 3718.28 3831.41 104.60 o -28 2 2 849.04 823.78 43.26 o -26 2 2 731.94 712.21 38.53 o -24 2 2 2729.72 2712.32 62.31 o -22 2 2 30.22 43.01 19.11 o -20 2 2 7476.18 7273.45 98.87 o -18 2 2 15217.73 15393.13 230.38 o -16 2 2 13038.82 13650.24 121.93 o -14 2 2 5134.68 5313.78 59.08 o -10 2 2 1312.72 1046.95 56.28 o -8 2 2 1092.89 1074.42 18.81 o -6 2 2 18220.45 19760.81 136.34 o -4 2 2 23186.94 24222.91 179.44 o -2 2 2 70135.87 67083.68 483.69 o 0 2 2 20933.88 20732.43 151.53 o 2 2 2 7099.48 7287.98 72.12 o 4 2 2 15.31 37.13 8.67 o 6 2 2 11617.43 12205.37 115.81 o 8 2 2 7851.78 7473.47 81.89 o 10 2 2 1058.27 1107.99 104.08 o 12 2 2 436.29 412.63 17.21 o 14 2 2 16261.66 16252.94 133.29 o 16 2 2 3658.99 3863.89 52.62 o 18 2 2 2081.17 2115.34 50.21 o 20 2 2 880.71 874.70 36.13 o 22 2 2 1358.52 1338.83 44.87 o 24 2 2 4495.58 4432.80 84.82 o 26 2 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