#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:59:25 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180888 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/28/2102893.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_2102893_Fobs loop_ _publ_author_name 'Gelbrich, Thomas' 'Hursthouse, Michael B.' 'Threlfall, Terence L.' _publ_section_title ; Structural systematics of 4,4'-disubstituted benzenesulfonamidobenzenes. 1. Overview and dimer-based isostructures ; _journal_coeditor_code BM5045 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 621 _journal_page_last 632 _journal_volume 63 _journal_year 2007 _space_group_IT_number 148 _symmetry_space_group_name_Hall '-R 3' _symmetry_space_group_name_H-M 'R -3 :H' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 26.8055 _cell_length_b 26.8055 _cell_length_c 9.5489 _exptl_crystal_F_000 2700.00 _reflns_d_resolution_high 0.8107 _cod_data_source_file bm5045CN~Clsup12.hkl _cod_data_source_block CN~Cl #BEGIN Tags that were not found in dictionaries: _shelx_title ' s92 in R-3' _shelx_refln_list_code 4 _shelx_f_calc_maximum 408.31 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, x+1/3, -z+1/3' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, x+2/3, -z+2/3' 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 4 0 7873.09 7182.78 242.38 o -4 5 0 3017.60 3041.68 171.10 o -1 5 0 3883.39 3161.26 198.13 o -3 6 0 37290.39 34214.04 868.94 o -5 7 0 24047.38 23635.32 1171.03 o -2 7 0 1204.67 1692.85 60.43 o -4 8 0 71052.38 66736.58 1726.13 o -6 9 0 22721.66 21943.46 720.15 o -3 9 0 614.14 769.90 40.50 o -8 10 0 103.49 179.72 42.90 o -5 10 0 49346.65 37556.16 9374.42 o -2 10 0 9604.69 9585.47 488.65 o -7 11 0 853.28 790.15 61.99 o -4 11 0 2631.93 2283.25 123.07 o -1 11 0 2965.69 2316.05 168.74 o -9 12 0 25543.82 30633.98 1446.86 o -6 12 0 511.90 397.57 55.07 o -3 12 0 15772.09 15410.90 1454.46 o -8 13 0 2512.45 2397.00 99.70 o -5 13 0 114.84 254.35 37.54 o -2 13 0 7947.69 8406.84 356.22 o -13 14 0 8689.04 9947.10 417.18 o -10 14 0 33624.82 37403.96 1235.34 o -4 14 0 43964.06 43823.24 1566.44 o -1 14 0 5647.16 6151.59 319.74 o -12 15 0 1995.31 2220.16 114.48 o -9 15 0 4437.72 1670.05 875.75 o -3 15 0 8300.78 8030.17 671.41 o 0 15 0 1201.89 1445.06 265.35 o -14 16 0 3967.50 4166.48 356.02 o -11 16 0 741.24 821.15 67.40 o -8 16 0 5550.29 6012.85 249.92 o -5 16 0 7887.95 6723.34 490.51 o -2 16 0 8416.57 7686.07 285.79 o -16 17 0 5139.39 5453.36 169.93 o -13 17 0 17445.01 19565.93 678.59 o -10 17 0 15.43 24.83 56.58 o -7 17 0 4706.02 4474.84 163.85 o -4 17 0 2253.81 2103.74 212.32 o -1 17 0 2742.68 3288.23 167.03 o -15 18 0 1498.40 1347.58 97.32 o -12 18 0 2100.51 1776.16 101.94 o -9 18 0 2537.07 2890.90 123.40 o -6 18 0 12295.43 5910.90 5543.78 o -3 18 0 125.38 156.40 46.10 o 0 18 0 3525.75 4271.82 189.67 o -17 19 0 3769.04 3750.68 142.18 o -14 19 0 10102.35 10179.55 373.69 o -11 19 0 632.70 757.42 75.84 o -8 19 0 8665.07 8770.93 273.87 o -5 19 0 3685.57 4122.19 160.98 o -2 19 0 2644.03 2600.86 164.14 o -19 20 0 1372.14 1275.61 91.58 o -16 20 0 30.48 0.00 43.63 o -13 20 0 3823.41 4042.19 207.96 o -10 20 0 275.12 290.17 48.32 o -7 20 0 24219.63 24514.98 1154.18 o -4 20 0 4576.39 4697.08 160.90 o -1 20 0 5667.55 5674.13 307.66 o -18 21 0 7740.59 9259.58 477.66 o -15 21 0 636.32 748.43 53.50 o -12 21 0 7.40 32.97 34.32 o -9 21 0 6643.79 6630.26 236.57 o -6 21 0 7765.84 8120.86 250.54 o -3 21 0 10629.12 10547.87 350.38 o 0 21 0 12818.16 5940.64 6377.84 o -20 22 0 5472.17 5474.16 283.43 o -17 22 0 181.12 104.92 40.22 o -14 22 0 4.45 0.00 52.61 o -11 22 0 9271.89 9299.04 383.47 o -8 22 0 6183.18 6325.06 237.82 o -5 22 0 1741.15 1627.26 82.62 o -2 22 0 1688.97 1852.88 128.76 o -22 23 0 10654.55 11213.73 598.27 o -19 23 0 83.77 23.56 36.05 o -16 23 0 24368.48 24189.72 2270.62 o -13 23 0 4868.76 4591.00 234.01 o -10 23 0 9299.82 9763.19 373.61 o -7 23 0 3308.75 3525.08 373.79 o -4 23 0 13803.80 14086.52 463.83 o -1 23 0 2010.96 2065.10 213.08 o -21 24 0 13006.04 13251.26 799.44 o -18 24 0 5339.15 5117.29 301.56 o -15 24 0 209.66 230.09 71.25 o -12 24 0 365.58 572.37 66.03 o -9 24 0 14.52 24.95 41.96 o -6 24 0 417.27 520.54 77.70 o -3 24 0 9771.39 9998.82 390.83 o 0 24 0 441.26 448.18 64.64 o -23 25 0 61.34 92.86 96.69 o -20 25 0 3951.08 3694.66 186.40 o -17 25 0 160.92 190.60 65.08 o -14 25 0 3592.75 4227.81 199.78 o -11 25 0 2.92 0.00 69.17 o -8 25 0 3529.05 4118.87 197.45 o -5 25 0 2436.36 2270.52 162.63 o -2 25 0 672.44 632.18 58.31 o -25 26 0 78.26 67.11 40.10 o -22 26 0 168.02 204.94 62.06 o -19 26 0 5101.17 5379.44 342.95 o -16 26 0 9676.47 10174.84 559.47 o -13 26 0 250.21 391.83 67.61 o -10 26 0 1988.66 1912.89 252.18 o -7 26 0 1366.03 1293.72 116.64 o -4 26 0 1433.95 1397.13 108.12 o -1 26 0 2071.60 2016.02 133.33 o -24 27 0 10035.22 9748.56 411.90 o -21 27 0 4923.18 4616.47 179.44 o -18 27 0 13.12 143.22 56.08 o -15 27 0 672.27 688.63 94.29 o -12 27 0 11689.09 12149.89 861.72 o -9 27 0 2936.18 2822.79 200.05 o -6 27 0 3923.97 3860.20 420.92 o -3 27 0 6873.87 6622.80 445.45 o 0 27 0 4972.08 4961.25 391.89 o -26 28 0 4346.57 4183.52 302.05 o -23 28 0 10169.94 5282.52 2650.32 o -20 28 0 145.26 167.91 77.44 o -17 28 0 177.46 200.83 61.14 o -14 28 0 7199.29 6760.28 593.96 o -11 28 0 3994.62 3768.98 311.59 o -8 28 0 511.42 662.51 97.05 o -5 28 0 3781.83 3891.45 463.48 o -2 28 0 1623.44 1617.79 218.23 o -28 29 0 317.39 175.17 145.09 o -25 29 0 5253.53 5462.96 505.54 o -22 29 0 2232.73 2281.73 167.77 o -19 29 0 302.90 292.14 62.45 o -16 29 0 618.77 721.13 109.11 o -13 29 0 6736.30 7013.02 563.81 o -10 29 0 1011.74 940.31 128.65 o -7 29 0 18.34 78.94 62.75 o -4 29 0 2860.41 2877.50 447.10 o -1 29 0 2493.18 2337.00 400.14 o -27 30 0 1047.98 1037.84 240.61 o -24 30 0 99.15 0.00 61.20 o -21 30 0 609.76 452.30 87.30 o -18 30 0 57.40 201.66 75.69 o -15 30 0 807.14 527.16 147.62 o -12 30 0 240.96 280.05 93.41 o -9 30 0 2616.60 2538.50 428.18 o -3 30 0 1516.19 1536.21 225.49 o -23 31 0 64.26 89.41 61.68 o -17 31 0 0.48 0.00 96.61 o -14 31 0 1.90 43.24 90.37 o -11 31 0 36.88 45.60 68.75 o -22 32 0 2774.03 2819.73 379.70 o -16 32 0 914.23 747.75 140.02 o -18 33 0 108.43 105.90 93.57 o -15 33 0 1925.56 1921.65 293.90 o -3 2 1 28286.89 28311.47 1201.30 o -2 3 1 312.36 182.39 51.52 o 1 3 1 110948.77 99795.46 5092.21 o -7 4 1 2249.12 2444.11 161.44 o -4 4 1 23724.46 21552.22 692.87 o -1 4 1 34.79 28.76 9.10 o 2 4 1 47299.39 16420.53 17762.12 o -9 5 1 7559.60 7859.47 256.89 o -3 5 1 126628.34 95418.20 15074.41 o 0 5 1 72511.23 69660.77 2962.12 o 3 5 1 14485.70 13259.19 1980.72 o -11 6 1 25982.27 29318.37 948.74 o -8 6 1 7169.69 6954.01 256.22 o -5 6 1 5495.11 5239.83 264.51 o -2 6 1 12567.26 12310.52 353.68 o 1 6 1 900.31 1042.49 77.70 o 4 6 1 3747.30 3781.09 155.20 o -13 7 1 1986.21 2050.48 96.41 o -10 7 1 187.48 207.52 30.36 o -7 7 1 4651.30 5228.18 252.01 o -4 7 1 49108.77 46140.48 1458.79 o 2 7 1 120525.46 120005.34 5728.14 o 5 7 1 364.72 194.91 74.32 o -12 8 1 2037.14 2158.50 273.54 o -6 8 1 126573.36 115250.59 4331.11 o -3 8 1 27149.93 27176.69 778.77 o 0 8 1 23214.06 24584.40 1082.02 o 3 8 1 45537.15 46782.66 2191.40 o 6 8 1 40273.61 13095.18 21873.45 o -17 9 1 1704.55 1637.38 201.51 o -14 9 1 25415.47 26185.64 1264.94 o -11 9 1 9623.42 9186.00 386.12 o -5 9 1 9739.13 9176.75 283.16 o 1 9 1 23478.96 23952.69 1067.49 o 4 9 1 13646.36 15578.79 777.82 o 7 9 1 7628.22 8120.45 344.03 o -19 10 1 18.80 27.04 41.70 o -16 10 1 775.76 551.05 253.42 o -13 10 1 1002.99 1017.66 80.91 o -7 10 1 21508.95 21388.18 2426.01 o -4 10 1 3536.19 2602.04 84.61 o 2 10 1 103.18 94.93 44.76 o 5 10 1 1809.80 1192.07 130.72 o 8 10 1 21525.60 23166.17 811.44 o -21 11 1 163.54 214.68 46.94 o -18 11 1 102.70 58.40 48.22 o -15 11 1 54.25 43.62 143.32 o -12 11 1 7940.00 8419.84 429.19 o -6 11 1 1026.20 892.25 121.63 o -3 11 1 17403.85 17076.87 700.46 o 3 11 1 9864.84 10277.41 364.10 o 6 11 1 60503.85 70533.99 2645.61 o 9 11 1 2480.76 2464.87 151.66 o -23 12 1 13372.09 13751.83 616.87 o -20 12 1 4660.84 4480.26 417.79 o -17 12 1 3018.38 2005.66 1109.21 o -14 12 1 17582.74 16936.47 823.08 o -8 12 1 17306.96 16592.07 1707.65 o -5 12 1 7579.04 7392.32 865.79 o -2 12 1 8138.75 7833.23 311.80 o 1 12 1 8513.08 9638.17 491.52 o 4 12 1 22604.45 23870.61 1584.77 o 7 12 1 69.01 155.45 70.68 o 10 12 1 0.34 0.00 34.38 o -25 13 1 9064.19 8761.23 341.22 o -22 13 1 3.24 28.92 50.68 o -19 13 1 0.47 0.00 45.57 o -16 13 1 1967.19 1865.22 112.62 o -13 13 1 624.51 572.71 154.63 o -7 13 1 55.95 52.09 19.00 o -4 13 1 7260.65 7553.59 317.31 o -1 13 1 262.47 400.82 69.08 o 2 13 1 3027.01 3013.52 115.11 o 5 13 1 213.39 201.87 34.76 o 8 13 1 1114.46 1159.38 300.57 o 11 13 1 4949.83 4518.12 816.41 o -27 14 1 609.64 634.06 218.48 o -24 14 1 12090.78 12449.12 684.26 o -21 14 1 33121.24 34006.81 1162.88 o -18 14 1 560.97 777.85 79.55 o -15 14 1 1126.79 1129.54 77.02 o -12 14 1 13597.24 13824.36 846.73 o -9 14 1 10665.45 8978.04 419.29 o -6 14 1 662.10 597.57 48.47 o -3 14 1 34352.36 36699.93 3108.06 o 0 14 1 60.85 209.61 91.21 o 3 14 1 11.68 107.65 41.12 o 6 14 1 3297.39 3382.67 173.00 o 9 14 1 1959.33 2172.09 128.31 o 12 14 1 2438.01 2925.73 217.67 o -29 15 1 11250.27 11871.40 803.31 o -26 15 1 26.63 0.00 49.67 o -23 15 1 4208.09 4120.61 206.35 o -20 15 1 25756.09 23917.10 1858.76 o -17 15 1 3716.52 3717.96 237.11 o -14 15 1 6573.30 6434.27 216.24 o -11 15 1 840.31 395.42 358.34 o -8 15 1 2249.37 2289.36 172.45 o -5 15 1 7385.97 7352.69 354.87 o -2 15 1 20570.93 22730.13 903.54 o 1 15 1 4802.46 4806.26 194.21 o 4 15 1 1276.89 1438.28 280.22 o 7 15 1 1794.10 1525.75 235.96 o 10 15 1 6457.22 6957.21 372.38 o 13 15 1 2665.20 2927.77 160.79 o -31 16 1 458.00 292.55 93.57 o -28 16 1 345.72 404.81 87.49 o -25 16 1 6.98 14.54 83.78 o -22 16 1 2590.03 2438.38 116.66 o -19 16 1 2097.64 2260.73 127.53 o -16 16 1 12120.11 11296.84 1496.88 o -13 16 1 2281.26 3023.45 122.03 o -10 16 1 1734.25 1571.14 68.19 o -1 16 1 13394.33 10873.02 1871.48 o 2 16 1 1076.61 1314.27 77.05 o 5 16 1 11679.49 11709.74 533.02 o 8 16 1 2206.13 1967.07 125.71 o 11 16 1 10322.80 10426.29 493.64 o 14 16 1 342.28 248.75 191.20 o -30 17 1 1905.11 2035.67 297.78 o -27 17 1 7043.07 7399.46 934.90 o -24 17 1 2982.81 2916.47 164.15 o -21 17 1 11027.41 10721.18 330.54 o -18 17 1 51024.90 52258.19 1449.12 o -15 17 1 9760.77 11060.42 395.66 o -12 17 1 52502.56 54153.01 1599.49 o -9 17 1 5966.27 6452.93 225.51 o -6 17 1 8646.14 7843.65 290.81 o -3 17 1 1715.97 1646.11 80.76 o 0 17 1 1469.40 1609.15 112.05 o 3 17 1 4191.79 4206.12 170.51 o 6 17 1 2490.68 2586.81 466.77 o 9 17 1 7378.53 8075.32 388.45 o 12 17 1 405.01 464.54 123.89 o 15 17 1 5158.99 5171.59 601.98 o -32 18 1 1683.75 1543.81 263.49 o -29 18 1 13.60 0.00 47.67 o -26 18 1 2648.61 2816.03 222.20 o -23 18 1 3196.86 3421.34 165.67 o -20 18 1 10223.75 10277.77 376.20 o -17 18 1 7921.31 8399.40 607.88 o -14 18 1 91.85 113.74 33.82 o -11 18 1 1488.76 1474.72 201.08 o -5 18 1 1456.06 1188.66 69.11 o -2 18 1 9881.61 9879.03 303.73 o 1 18 1 9572.27 9807.17 384.48 o 4 18 1 10220.55 10052.16 543.37 o 7 18 1 58.73 123.83 50.44 o 10 18 1 1988.24 2506.92 343.73 o 13 18 1 58.86 27.36 83.44 o -31 19 1 163.64 155.23 94.59 o -28 19 1 1752.91 1729.03 149.90 o -25 19 1 741.48 642.92 69.64 o -22 19 1 18.63 34.33 34.43 o -19 19 1 17153.28 17380.26 628.11 o -16 19 1 11068.92 10046.58 438.92 o -13 19 1 326.16 358.31 39.27 o -10 19 1 15956.04 11396.84 1933.22 o -7 19 1 325.96 406.51 42.13 o -4 19 1 217.80 393.66 48.96 o -1 19 1 127.04 132.38 32.84 o 2 19 1 4119.78 4431.55 228.42 o 5 19 1 250.53 276.78 35.62 o 8 19 1 2356.74 2442.09 446.42 o -30 20 1 2781.20 3299.60 490.17 o -27 20 1 533.02 423.28 113.67 o -24 20 1 139.62 141.54 27.79 o -21 20 1 7407.58 7807.00 610.60 o -18 20 1 13866.93 14890.36 648.97 o -15 20 1 436.28 428.02 47.37 o -12 20 1 2271.57 2288.75 109.41 o -9 20 1 16790.30 17476.03 475.87 o -6 20 1 1497.16 1496.23 104.38 o -3 20 1 10408.29 10437.94 371.49 o 0 20 1 139.66 94.81 36.31 o 3 20 1 3462.09 2760.53 1004.19 o 6 20 1 667.21 708.04 76.64 o 9 20 1 389.58 188.33 107.42 o 12 20 1 1018.32 821.06 190.86 o -29 21 1 4341.82 4434.99 456.56 o -26 21 1 1029.60 970.05 143.88 o -23 21 1 1104.77 1089.06 93.86 o -20 21 1 862.88 870.50 259.44 o -17 21 1 1471.57 1816.51 105.97 o -14 21 1 6722.74 6890.01 237.21 o -11 21 1 542.67 625.33 76.91 o -8 21 1 25065.87 25099.05 733.66 o -5 21 1 143.07 105.24 32.69 o -2 21 1 1985.83 2010.31 95.91 o 1 21 1 509.72 610.87 212.06 o 4 21 1 70.37 82.63 41.54 o 7 21 1 4100.36 4246.88 237.23 o 10 21 1 6.65 40.19 60.79 o -28 22 1 538.66 433.29 176.93 o -25 22 1 4893.04 4920.86 246.58 o -22 22 1 4457.55 5156.22 362.47 o -19 22 1 98.77 130.09 44.67 o -16 22 1 1188.84 1462.02 88.37 o -13 22 1 23222.79 23270.34 1273.64 o -10 22 1 2194.45 2243.69 100.17 o -7 22 1 2513.38 2492.97 117.07 o -4 22 1 3489.17 3462.15 145.43 o -1 22 1 5339.01 5257.59 265.28 o 2 22 1 2114.88 2141.90 131.63 o 5 22 1 2928.18 2162.47 451.12 o 8 22 1 87.83 63.25 113.59 o -30 23 1 544.67 456.71 83.73 o -27 23 1 219.98 309.78 74.92 o -24 23 1 3908.60 3685.78 178.28 o -21 23 1 2106.66 1930.99 147.38 o -18 23 1 315.46 379.88 68.02 o -15 23 1 635.16 733.67 58.19 o -12 23 1 1198.29 1508.26 108.33 o -9 23 1 2.35 9.88 40.87 o -6 23 1 1520.87 1418.94 98.45 o -3 23 1 533.29 566.52 83.76 o 0 23 1 1440.45 1315.30 166.17 o 3 23 1 1498.34 1521.94 88.91 o 6 23 1 2101.20 2169.83 185.52 o -29 24 1 773.63 874.46 106.06 o -26 24 1 6691.05 6802.44 309.27 o -23 24 1 809.91 821.38 74.97 o -20 24 1 5866.04 2262.65 2456.75 o -17 24 1 2560.63 3294.83 261.21 o -14 24 1 9960.61 9278.90 551.57 o -11 24 1 27936.22 28075.13 1159.38 o -8 24 1 25472.07 21966.42 2058.38 o -5 24 1 3967.48 4021.19 193.41 o -2 24 1 3676.20 4036.92 195.63 o 1 24 1 6147.38 6099.55 268.76 o 4 24 1 5058.50 4658.43 342.86 o 7 24 1 2165.88 2092.25 254.71 o -28 25 1 2264.02 1826.60 490.43 o -25 25 1 287.06 279.16 48.53 o -22 25 1 9.18 0.00 33.35 o -19 25 1 4.33 5.43 33.47 o -16 25 1 86.92 69.92 51.44 o -13 25 1 686.29 471.50 58.45 o -10 25 1 11089.04 11509.22 397.57 o -7 25 1 122.48 116.71 57.01 o -4 25 1 6903.94 7169.67 304.54 o -1 25 1 42.29 23.82 59.76 o 2 25 1 3704.72 3045.14 217.46 o 5 25 1 286.52 202.18 65.73 o -30 26 1 632.81 404.36 154.21 o -27 26 1 121.19 103.09 43.68 o -24 26 1 12.38 39.78 61.90 o -21 26 1 10200.50 10264.58 370.58 o -18 26 1 5.46 23.93 34.68 o -15 26 1 5.36 0.00 40.85 o -12 26 1 4635.67 5105.17 285.73 o -9 26 1 3386.79 3636.81 195.10 o -6 26 1 2141.22 2074.17 171.12 o -3 26 1 3673.97 3699.69 210.52 o 0 26 1 774.44 904.29 116.04 o 3 26 1 0.39 39.30 46.95 o -29 27 1 217.68 256.51 125.75 o -26 27 1 2219.33 2187.62 181.25 o -23 27 1 666.25 690.95 81.97 o -20 27 1 324.64 409.89 46.70 o -17 27 1 691.92 765.31 74.48 o -14 27 1 438.40 303.82 62.46 o -11 27 1 536.12 510.27 114.18 o -8 27 1 1612.25 1625.30 119.24 o -5 27 1 264.03 356.90 97.80 o -2 27 1 108.39 126.00 79.05 o 1 27 1 2100.36 1881.77 173.26 o -28 28 1 2765.38 2132.96 307.24 o -25 28 1 4535.24 4357.97 626.98 o -22 28 1 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