#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:19:07 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181001 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/81/2208106.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_2208106_Fobs loop_ _publ_author_name 'Robertson, Stuart D.' 'Slawin, Alexandra M. Z.' 'Woollins, J. Derek' _publ_section_title ; 2-Iodobenzenesulfonyl chloride ; _journal_coeditor_code JH6039 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o744 _journal_page_last o745 _journal_volume 62 _journal_year 2006 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 109.797 _cell_angle_gamma 90.000 _cell_length_a 8.3377 _cell_length_b 12.7409 _cell_length_c 8.5169 _exptl_crystal_F_000 568.00 _reflns_d_resolution_high 0.8300 _cod_data_source_file jh6039Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' srdw22 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 228.61 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 2 0 0 13362.90 13514.61 173.95 o 4 0 0 1426.77 1575.58 19.02 o 6 0 0 5274.18 5396.42 79.22 o 1 1 0 816.60 821.78 6.86 o 2 1 0 8771.31 8613.07 56.65 o 3 1 0 50.62 57.32 2.92 o 4 1 0 22332.71 22571.08 222.31 o 5 1 0 298.03 305.71 6.52 o 6 1 0 182.89 161.70 5.32 o 7 1 0 466.61 428.28 22.98 o 8 1 0 2384.22 2479.79 115.28 o 9 1 0 7.11 10.93 3.72 o 0 2 0 11925.88 11716.63 151.10 o 1 2 0 2170.76 2235.20 14.88 o 2 2 0 6404.39 6243.24 48.77 o 5 2 0 89.84 75.29 3.46 o 6 2 0 6694.17 6700.49 69.19 o 7 2 0 2417.70 2413.10 31.32 o 8 2 0 1957.84 1978.80 32.59 o 9 2 0 556.62 537.38 21.86 o 1 3 0 25145.24 24281.53 221.78 o 2 3 0 19022.23 18903.59 121.85 o 3 3 0 86.63 76.60 2.19 o 4 3 0 6240.00 6085.41 46.84 o 5 3 0 132.46 146.86 3.88 o 6 3 0 1129.21 1099.73 14.83 o 7 3 0 4720.70 4760.98 67.47 o 8 3 0 380.27 347.20 13.94 o 9 3 0 520.85 491.26 17.08 o 0 4 0 921.02 1014.07 15.77 o 1 4 0 4873.36 5057.12 32.98 o 2 4 0 310.26 254.87 4.74 o 3 4 0 16127.41 15944.03 73.31 o 4 4 0 2955.80 3012.73 25.75 o 5 4 0 1489.93 1453.20 14.11 o 6 4 0 7584.10 7704.72 102.91 o 7 4 0 714.05 683.78 15.05 o 8 4 0 501.20 461.30 17.71 o 9 4 0 2522.57 2600.61 47.27 o 1 5 0 17300.75 17192.82 113.09 o 2 5 0 3450.99 3421.76 23.30 o 3 5 0 524.91 518.26 7.76 o 4 5 0 2230.92 2200.13 24.94 o 5 5 0 11048.67 11322.36 128.84 o 6 5 0 1666.50 1649.14 24.73 o 7 5 0 2985.61 2876.25 104.12 o 8 5 0 1.34 6.63 4.59 o 1 6 0 5191.00 4938.93 37.13 o 2 6 0 143.58 152.56 3.38 o 3 6 0 16820.66 16824.30 153.43 o 4 6 0 828.06 803.43 10.78 o 5 6 0 7765.00 7989.11 96.91 o 6 6 0 641.67 625.11 15.49 o 7 6 0 951.09 935.38 34.79 o 8 6 0 21.01 23.96 5.10 o 1 7 0 6667.56 6774.56 57.31 o 2 7 0 230.09 253.06 5.24 o 3 7 0 42.59 48.45 3.05 o 4 7 0 1059.54 1042.02 19.10 o 5 7 0 5147.56 5208.76 60.86 o 6 7 0 433.47 403.41 11.98 o 7 7 0 5352.58 5623.41 90.29 o 8 7 0 10.11 19.61 6.65 o 0 8 0 139.52 128.46 9.75 o 1 8 0 2464.11 2354.15 24.66 o 2 8 0 653.78 667.40 9.24 o 3 8 0 17049.91 17113.03 119.75 o 4 8 0 1937.88 1966.99 26.49 o 5 8 0 3028.58 3001.63 42.79 o 6 8 0 2848.40 2876.16 57.01 o 7 8 0 10.72 15.10 5.73 o 1 9 0 9399.40 9603.32 73.01 o 2 9 0 5960.52 5929.15 62.67 o 3 9 0 90.22 92.70 5.03 o 4 9 0 3596.24 3582.06 37.83 o 5 9 0 1170.24 1122.60 19.81 o 6 9 0 735.69 737.77 29.61 o 7 9 0 5309.28 5318.68 91.98 o 0 10 0 3766.13 3724.15 62.26 o 1 10 0 3.17 3.67 2.97 o 2 10 0 21.79 29.73 2.75 o 3 10 0 8273.91 8221.07 87.31 o 4 10 0 955.61 913.15 20.89 o 5 10 0 1697.39 1721.98 36.30 o 6 10 0 1926.20 1951.16 68.55 o 1 11 0 6001.02 6060.82 64.23 o 2 11 0 1381.70 1316.71 20.27 o 3 11 0 38.81 26.98 10.29 o 4 11 0 6291.29 6438.63 116.27 o 5 11 0 187.37 206.14 10.83 o 6 11 0 61.19 52.87 6.96 o 0 12 0 14805.24 14663.02 460.22 o 1 12 0 92.67 104.08 6.47 o 2 12 0 1668.19 1667.47 38.17 o 3 12 0 59.51 74.42 11.97 o 4 12 0 91.71 98.18 8.01 o 5 12 0 8.62 7.61 3.25 o 1 13 0 0.40 13.50 4.71 o 2 13 0 4033.90 4052.77 69.97 o 3 13 0 1155.06 1155.90 30.79 o 4 13 0 5465.76 5406.33 94.04 o 0 14 0 8541.16 8095.73 192.58 o 1 14 0 124.99 105.86 10.22 o 2 14 0 3529.33 3613.25 110.37 o 3 14 0 44.27 38.18 7.09 o 1 15 0 498.57 454.44 18.17 o 2 15 0 3984.26 4048.24 50.00 o -9 0 1 500.28 419.64 22.57 o -7 0 1 7492.59 7540.16 134.17 o -5 0 1 19392.08 18906.03 548.24 o -3 0 1 12294.55 12684.85 159.09 o -1 0 1 28.07 47.60 2.61 o 3 0 1 582.85 588.49 11.68 o 5 0 1 1980.20 1893.52 22.55 o 7 0 1 3969.11 3897.51 111.67 o 9 0 1 1456.53 1508.40 35.44 o -9 1 1 1747.01 1746.63 33.87 o -8 1 1 57.03 53.37 6.47 o -7 1 1 64.59 72.49 6.68 o -6 1 1 2852.87 2801.79 24.35 o -5 1 1 765.74 773.52 11.46 o -4 1 1 61.42 53.28 3.52 o -2 1 1 7413.67 7542.66 50.34 o 0 1 1 20.94 31.04 1.56 o 1 1 1 19.05 24.42 1.40 o 2 1 1 2932.03 2951.29 17.16 o 3 1 1 12196.12 12152.53 50.72 o 4 1 1 3112.11 3158.70 24.56 o 5 1 1 19835.77 20292.39 103.46 o 6 1 1 241.74 239.63 6.87 o 7 1 1 294.86 288.72 8.70 o 8 1 1 356.19 334.33 10.94 o 9 1 1 297.57 262.32 13.35 o -9 2 1 43.89 36.93 5.13 o -8 2 1 19.08 19.25 6.20 o -7 2 1 6899.39 7059.42 89.81 o -6 2 1 330.35 335.75 9.34 o -5 2 1 12113.61 12394.37 111.24 o -4 2 1 4267.31 4308.61 29.61 o -3 2 1 74.31 56.82 2.54 o -2 2 1 16492.12 16169.79 104.57 o -1 2 1 4391.72 4330.55 29.94 o 0 2 1 4208.00 4238.22 24.30 o 1 2 1 26061.44 26045.64 306.06 o 2 2 1 314.78 306.20 3.41 o 3 2 1 1539.75 1533.68 11.17 o 4 2 1 6830.61 6789.09 44.80 o 5 2 1 471.57 448.62 7.61 o 6 2 1 4963.58 5135.42 46.58 o 7 2 1 3766.33 3685.94 70.27 o 8 2 1 127.35 109.23 7.69 o -9 3 1 4446.72 4471.22 77.77 o -8 3 1 278.79 224.68 17.55 o -7 3 1 5444.70 5340.59 127.50 o -6 3 1 9674.54 9929.22 113.29 o -5 3 1 181.86 169.71 7.55 o -4 3 1 4695.24 4759.13 42.67 o -3 3 1 9980.04 10080.43 68.33 o -2 3 1 3092.24 3010.71 18.42 o -1 3 1 17079.74 17433.59 112.97 o 0 3 1 2211.47 2233.54 18.08 o 1 3 1 413.06 421.91 7.00 o 2 3 1 2329.31 2209.13 14.07 o 3 3 1 10649.47 10739.14 51.71 o 4 3 1 398.91 355.77 8.68 o 5 3 1 2028.89 1995.96 28.86 o 6 3 1 1073.01 1067.45 14.17 o 7 3 1 423.73 419.05 11.70 o 8 3 1 2495.51 2484.33 42.54 o -9 4 1 213.16 183.52 11.93 o -8 4 1 871.36 927.01 54.77 o -7 4 1 3.75 9.36 2.42 o -6 4 1 6.27 10.79 5.48 o -5 4 1 3456.13 3524.40 30.82 o -3 4 1 914.36 975.58 7.82 o -2 4 1 17401.19 17300.23 100.67 o -1 4 1 14889.94 14469.17 77.62 o 0 4 1 3332.26 3472.55 31.26 o 1 4 1 12026.28 11923.15 65.49 o 2 4 1 5061.30 5178.35 23.47 o 3 4 1 8007.54 8090.05 52.97 o 4 4 1 16730.04 17054.49 135.33 o 5 4 1 2.47 6.07 1.42 o 6 4 1 1660.82 1693.74 21.85 o 7 4 1 5012.31 4961.27 62.64 o 8 4 1 240.14 209.45 14.25 o -9 5 1 2133.78 2117.27 66.48 o -8 5 1 386.20 382.69 18.14 o -7 5 1 1322.46 1303.98 29.38 o -6 5 1 5172.32 5272.58 66.46 o -5 5 1 73.46 73.99 3.78 o -4 5 1 7235.79 7100.18 77.07 o -3 5 1 299.39 259.56 4.25 o -2 5 1 1916.87 1862.23 13.77 o -1 5 1 223.15 169.33 5.17 o 0 5 1 25645.31 25873.73 231.17 o 2 5 1 11637.62 11572.62 51.79 o 3 5 1 1190.31 1166.55 11.34 o 4 5 1 651.33 609.20 10.99 o 5 5 1 2.38 13.46 2.90 o 6 5 1 4338.98 4360.36 49.89 o 7 5 1 136.93 115.43 6.38 o 8 5 1 1617.20 1613.47 30.68 o -7 6 1 163.66 167.81 15.67 o -6 6 1 138.19 129.91 7.14 o -5 6 1 0.60 20.79 5.27 o -4 6 1 6694.49 6691.91 47.22 o -3 6 1 714.88 666.18 9.39 o -2 6 1 13262.83 13295.68 80.55 o -1 6 1 417.63 390.88 9.97 o 0 6 1 11264.74 11477.72 62.42 o 1 6 1 3885.98 4075.55 23.30 o 3 6 1 2.17 11.73 1.60 o 4 6 1 6122.60 5925.12 38.04 o 5 6 1 52.51 45.42 4.60 o 6 6 1 473.85 457.48 11.00 o 7 6 1 13.54 9.44 4.04 o 8 6 1 8.84 5.31 4.45 o -8 7 1 416.45 395.52 13.48 o -7 7 1 347.97 323.19 28.09 o -6 7 1 5337.69 5307.78 85.67 o -5 7 1 1136.40 1072.38 20.54 o -4 7 1 5377.64 5523.24 36.62 o -3 7 1 216.11 234.26 5.66 o -2 7 1 3035.56 2948.47 24.07 o 0 7 1 28028.78 28735.72 257.83 o 1 7 1 281.15 322.55 6.93 o 2 7 1 15947.45 16035.49 117.95 o 3 7 1 240.71 261.84 5.58 o 4 7 1 3536.27 3535.34 36.85 o 5 7 1 720.42 687.61 12.63 o 6 7 1 2444.26 2467.55 34.78 o 7 7 1 209.24 189.11 8.76 o 8 7 1 2785.17 2756.14 44.13 o -8 8 1 2855.38 2905.32 40.24 o -7 8 1 146.54 150.04 10.69 o -6 8 1 1293.81 1233.26 30.97 o -5 8 1 224.72 226.17 12.60 o -4 8 1 3984.33 3969.07 59.08 o -3 8 1 62.13 74.47 3.59 o -2 8 1 20063.02 20010.25 123.69 o -1 8 1 3205.22 3084.98 30.49 o 1 8 1 967.07 1005.51 12.04 o 2 8 1 900.49 874.45 10.95 o 3 8 1 1664.88 1652.09 22.12 o 4 8 1 7070.71 7034.98 63.96 o 5 8 1 161.74 163.38 6.98 o 6 8 1 697.03 653.92 21.86 o 7 8 1 931.75 959.40 28.91 o -7 9 1 1736.88 1726.25 39.50 o -6 9 1 8084.37 8042.06 122.27 o -5 9 1 93.80 93.28 6.26 o -4 9 1 291.73 282.37 8.41 o -3 9 1 114.56 115.76 5.55 o -2 9 1 169.29 169.26 5.18 o -1 9 1 3807.47 3817.64 29.36 o 0 9 1 8879.81 8881.74 54.57 o 1 9 1 488.38 500.86 9.44 o 2 9 1 10117.59 10150.93 100.59 o 3 9 1 2835.80 2839.46 31.20 o 4 9 1 285.52 267.30 9.06 o 5 9 1 334.11 338.78 11.27 o 6 9 1 610.78 601.81 28.16 o 7 9 1 119.67 113.12 15.74 o -7 10 1 1128.32 1107.07 26.01 o -6 10 1 198.26 176.08 10.83 o -5 10 1 2265.51 2319.81 39.49 o -4 10 1 1640.19 1549.06 28.33 o -3 10 1 11.23 2.23 4.47 o -2 10 1 7993.75 7919.69 74.99 o -1 10 1 3942.61 3859.54 45.88 o 0 10 1 2.63 3.01 5.99 o 1 10 1 7881.92 8168.54 87.44 o 2 10 1 163.63 183.48 6.01 o 3 10 1 1025.00 948.54 19.05 o 4 10 1 6913.65 6825.33 94.76 o 5 10 1 32.90 49.53 8.61 o 6 10 1 2028.83 2025.29 69.90 o -6 11 1 2598.09 2704.95 54.50 o -5 11 1 12.79 9.18 3.59 o -4 11 1 1639.50 1648.50 31.55 o -3 11 1 10321.12 10375.92 191.42 o -2 11 1 480.79 425.67 16.41 o -1 11 1 2409.73 2352.97 36.16 o 0 11 1 1524.01 1547.94 22.28 o 1 11 1 68.87 72.31 8.06 o 2 11 1 695.59 686.28 13.33 o 3 11 1 827.09 785.35 19.52 o 4 11 1 520.38 478.27 28.53 o 5 11 1 4331.25 4359.07 119.31 o -6 12 1 98.12 93.83 9.08 o -5 12 1 4301.20 4515.74 81.63 o -4 12 1 632.12 646.76 21.88 o -3 12 1 902.57 821.06 32.48 o -2 12 1 892.50 923.71 26.62 o -1 12 1 171.27 161.19 8.47 o 0 12 1 96.06 110.39 8.97 o 1 12 1 13019.37 12781.13 257.84 o 2 12 1 634.18 646.63 21.53 o 3 12 1 1172.79 1177.48 28.69 o 4 12 1 1686.30 1733.27 39.10 o 5 12 1 514.86 454.64 31.49 o -5 13 1 452.77 432.64 17.33 o -4 13 1 603.11 597.13 34.32 o -3 13 1 8737.75 8839.74 148.76 o -2 13 1 39.65 28.42 7.17 o -1 13 1 4722.30 4795.20 112.63 o 0 13 1 6.85 9.89 4.79 o 1 13 1 0.79 5.99 3.29 o 2 13 1 95.69 110.92 18.35 o 3 13 1 3664.08 3735.30 105.77 o 4 13 1 403.68 339.49 27.08 o -4 14 1 0.09 3.48 5.75 o -3 14 1 816.07 768.16 27.93 o -2 14 1 213.16 210.89 13.68 o -1 14 1 1688.55 1652.23 39.38 o 0 14 1 234.04 197.62 16.45 o 1 14 1 2732.72 2577.99 52.37 o 2 14 1 22.98 27.41 6.62 o 3 14 1 638.65 607.96 32.46 o -2 15 1 68.08 73.30 15.30 o -1 15 1 3468.41 3553.42 46.82 o 0 15 1 49.86 50.27 8.20 o 1 15 1 12.78 10.72 4.85 o -8 0 2 1866.29 1907.62 57.05 o -6 0 2 7313.64 7340.01 126.22 o -2 0 2 125.21 136.73 6.05 o 2 0 2 52263.78 52099.15 464.58 o 4 0 2 8342.84 8668.87 164.07 o 6 0 2 622.74 579.01 18.13 o 8 0 2 1803.69 1814.01 85.11 o -9 1 2 98.27 99.52 11.88 o -8 1 2 9416.03 9497.45 156.71 o -7 1 2 130.11 101.84 8.40 o -6 1 2 3270.58 3357.18 39.15 o -5 1 2 651.03 634.80 10.42 o -4 1 2 372.14 435.44 7.15 o -3 1 2 179.16 172.54 4.23 o -1 1 2 1168.31 1145.40 9.06 o 0 1 2 23006.43 22200.84 214.47 o 1 1 2 17109.53 17550.44 187.62 o 3 1 2 4160.44 4140.49 25.63 o 4 1 2 2122.13 2025.94 20.90 o 5 1 2 693.38 700.06 10.45 o 6 1 2 3992.86 4017.14 41.42 o 7 1 2 74.98 70.84 5.18 o 8 1 2 132.37 100.70 14.70 o -9 2 2 5114.70 5249.07 91.17 o -8 2 2 10.14 18.50 4.89 o -7 2 2 2093.53 2085.69 49.23 o -6 2 2 8565.08 8554.92 77.10 o -5 2 2 1507.01 1506.37 22.28 o -4 2 2 17057.91 17352.71 87.83 o -3 2 2 2270.15 2443.50 17.69 o -2 2 2 893.29 912.79 10.96 o -1 2 2 10976.08 10825.47 71.89 o 0 2 2 26035.33 25492.91 232.31 o 1 2 2 2090.74 2093.16 15.91 o 2 2 2 20787.58 20700.63 151.31 o 3 2 2 337.04 379.16 5.12 o 4 2 2 776.24 742.45 10.59 o 5 2 2 175.15 176.42 4.44 o 6 2 2 211.94 195.86 6.05 o 7 2 2 222.08 214.43 10.83 o 8 2 2 2655.46 2594.74 56.28 o -9 3 2 1295.28 1251.90 30.77 o -8 3 2 3097.18 3134.38 77.66 o -7 3 2 84.58 90.71 5.66 o -6 3 2 2622.15 2566.97 30.48 o -5 3 2 6788.17 6847.20 57.59 o -4 3 2 3442.46 3475.74 28.96 o -3 3 2 491.22 575.41 7.61 o -2 3 2 12449.43 12173.13 71.38 o -1 3 2 1993.51 1949.15 16.75 o 1 3 2 11531.46 11291.37 64.21 o 2 3 2 0.09 9.66 1.18 o 3 3 2 10117.94 10028.34 63.93 o 4 3 2 12124.99 12458.93 80.78 o 5 3 2 0.16 -1.08 2.19 o 6 3 2 2671.01 2741.87 30.45 o 7 3 2 255.10 256.66 13.85 o 8 3 2 516.70 530.54 16.97 o -9 4 2 2251.09 2250.08 46.63 o -8 4 2 200.20 202.46 9.85 o -7 4 2 3885.87 3895.88 63.30 o -6 4 2 1501.24 1440.83 22.17 o -5 4 2 1440.04 1433.94 14.37 o -4 4 2 8718.39 8597.74 65.10 o -2 4 2 7987.79 7984.23 49.65 o -1 4 2 18562.89 18515.59 109.10 o 0 4 2 1754.25 1750.26 18.44 o 2 4 2 2255.39 2290.31 12.32 o 3 4 2 1151.02 1128.10 11.73 o 4 4 2 425.10 445.91 6.57 o 5 4 2 6798.84 6957.43 73.79 o 6 4 2 183.00 168.73 7.58 o 7 4 2 478.65 490.53 18.05 o 8 4 2 1590.61 1574.38 35.45 o -9 5 2 348.23 346.30 25.57 o -8 5 2 294.52 260.81 12.02 o -7 5 2 2481.15 2346.73 45.02 o -6 5 2 278.86 282.55 8.47 o -5 5 2 8131.75 8015.47 47.29 o -4 5 2 1834.59 1801.75 20.81 o -3 5 2 14851.97 14735.97 98.35 o -2 5 2 2729.25 2707.00 20.24 o -1 5 2 23.76 50.24 2.47 o 0 5 2 166.02 134.30 5.05 o 1 5 2 13539.31 13517.75 58.82 o 2 5 2 118.36 118.98 2.84 o 3 5 2 4017.30 3943.78 23.49 o 4 5 2 5935.53 5976.46 54.85 o 5 5 2 1640.40 1652.85 27.21 o 6 5 2 1942.61 1885.76 32.20 o 7 5 2 3000.32 3005.22 47.67 o 8 5 2 958.12 933.15 61.27 o -9 6 2 536.83 517.67 23.83 o -8 6 2 3.58 8.46 3.48 o -7 6 2 6319.22 6592.66 90.45 o -6 6 2 824.31 759.86 10.96 o -5 6 2 4.11 18.06 2.28 o -4 6 2 520.03 517.22 8.60 o -3 6 2 14835.12 15250.12 110.67 o -2 6 2 501.69 497.18 7.90 o -1 6 2 13152.74 13211.84 78.84 o 0 6 2 511.15 569.75 8.85 o 1 6 2 3202.32 3070.80 40.89 o 2 6 2 104.89 109.86 3.57 o 3 6 2 4858.05 4904.67 37.58 o 4 6 2 42.98 39.41 2.91 o 5 6 2 7739.33 7705.28 105.43 o 6 6 2 38.65 36.70 4.28 o 7 6 2 763.09 761.88 26.75 o -8 7 2 156.67 162.83 11.67 o -7 7 2 2105.40 2160.66 73.68 o -6 7 2 683.54 623.20 19.35 o -5 7 2 17563.63 17696.79 225.96 o -4 7 2 2538.83 2585.26 20.60 o -3 7 2 15989.40 16191.51 92.61 o -2 7 2 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2301.96 45.47 o