#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:59:25 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180888 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/28/2102899.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_2102899_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 24.9922 _cell_length_b 24.9922 _cell_length_c 9.5804 _exptl_crystal_F_000 2484.00 _reflns_d_resolution_high 0.8108 _cod_data_source_file bm5045F~Fsup18.hkl _cod_data_source_block F~F #BEGIN Tags that were not found in dictionaries: _shelx_title ' s92 in R-3' _shelx_refln_list_code 4 _shelx_f_calc_maximum 505.68 _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 -4 5 0 3025.05 2115.25 614.69 o -1 5 0 83.09 149.90 50.12 o -3 6 0 21645.04 19516.23 1141.44 o -5 7 0 26307.76 24331.88 874.53 o -2 7 0 2427.61 1835.78 104.18 o -7 8 0 819.84 851.12 48.29 o -4 8 0 77290.98 73749.95 2863.59 o -6 9 0 14346.93 13711.50 388.31 o -3 9 0 918.33 1108.84 48.43 o -8 10 0 1999.74 2478.39 144.97 o -5 10 0 25389.72 24091.50 539.51 o -2 10 0 3079.86 3329.63 152.97 o -7 11 0 907.86 669.05 48.75 o -4 11 0 4020.56 3859.25 161.89 o -1 11 0 285.75 389.85 48.73 o -9 12 0 1310.57 1586.84 45.11 o -6 12 0 753.41 642.14 35.95 o -3 12 0 449.25 483.92 29.12 o 0 12 0 21527.50 20597.56 810.51 o -8 13 0 304.12 378.71 47.80 o -5 13 0 1479.91 1648.15 100.31 o -2 13 0 252.29 208.23 48.96 o -13 14 0 1864.63 1624.55 97.06 o -10 14 0 31020.72 33461.89 859.49 o -7 14 0 7408.08 7014.55 228.39 o -4 14 0 6600.54 6363.84 201.71 o -1 14 0 14566.36 13915.68 517.51 o -12 15 0 1257.93 1197.41 95.18 o -9 15 0 495.92 422.37 47.34 o -6 15 0 94.45 101.63 51.05 o -3 15 0 136.28 99.31 49.65 o 0 15 0 5014.00 4999.25 542.87 o -14 16 0 51.19 49.22 28.38 o -11 16 0 133.39 159.83 42.31 o -8 16 0 1339.74 1282.88 94.72 o -5 16 0 4064.70 4420.41 108.70 o -2 16 0 4970.29 5188.82 325.11 o -16 17 0 31333.61 30393.32 1019.73 o -13 17 0 17396.44 16744.05 480.90 o -10 17 0 16061.83 17070.27 612.37 o -7 17 0 11212.82 10738.82 268.91 o -4 17 0 649.37 667.82 37.49 o -1 17 0 2902.37 2735.02 111.31 o -15 18 0 28.40 48.02 27.80 o -12 18 0 60.91 9.66 32.82 o -9 18 0 16504.14 16389.76 695.19 o -6 18 0 3584.93 3327.48 94.88 o -3 18 0 3535.40 3339.19 244.70 o 0 18 0 620.86 600.37 68.33 o -17 19 0 2132.21 2252.73 229.16 o -11 19 0 15613.82 16501.15 425.62 o -8 19 0 960.31 873.02 44.74 o -5 19 0 2229.12 2319.55 66.86 o -2 19 0 15572.27 15825.79 773.34 o -19 20 0 5.73 0.00 33.79 o -16 20 0 5.32 0.00 31.59 o -13 20 0 3193.21 2808.84 110.81 o -10 20 0 0.58 23.30 32.95 o -7 20 0 2776.95 2710.91 148.42 o -4 20 0 1334.12 1338.10 69.96 o -1 20 0 7435.68 7813.89 681.38 o -18 21 0 3318.44 3315.69 119.19 o -15 21 0 1445.29 1604.15 129.46 o -12 21 0 3049.43 3064.68 87.92 o -9 21 0 18399.14 19122.14 555.09 o -6 21 0 1687.88 1701.40 94.02 o -3 21 0 12404.73 12480.97 879.76 o 0 21 0 5607.11 6305.02 549.93 o -20 22 0 5130.81 5564.48 448.23 o -17 22 0 1310.01 1358.01 89.92 o -14 22 0 246.27 329.26 39.84 o -11 22 0 4745.82 4933.88 144.45 o -8 22 0 16817.78 17535.34 564.44 o -5 22 0 1307.80 1240.60 100.76 o -2 22 0 461.36 449.75 62.75 o -22 23 0 7390.27 7277.04 435.93 o -19 23 0 10660.56 10850.33 432.57 o -16 23 0 1198.60 1200.44 67.02 o -13 23 0 5816.59 6087.03 152.82 o -10 23 0 718.45 825.79 71.52 o -7 23 0 3754.24 3694.05 231.53 o -4 23 0 1251.22 1137.03 87.28 o -1 23 0 1881.06 1776.67 105.21 o -21 24 0 6184.38 6607.48 406.99 o -18 24 0 2939.58 2808.89 290.86 o -15 24 0 18.00 0.00 48.88 o -12 24 0 38.45 0.00 30.68 o -9 24 0 65.10 102.90 29.98 o -6 24 0 5895.39 6211.77 310.17 o -3 24 0 4035.59 4188.11 480.02 o 0 24 0 48.73 96.98 56.12 o -23 25 0 518.33 470.21 65.42 o -20 25 0 31.68 66.17 64.36 o -17 25 0 287.43 337.79 53.10 o -14 25 0 2574.90 2737.89 97.49 o -11 25 0 4.01 7.97 30.09 o -8 25 0 278.08 307.12 68.23 o -5 25 0 681.90 765.21 72.45 o -2 25 0 1836.19 1908.12 289.11 o -25 26 0 499.73 273.52 78.64 o -22 26 0 142.83 160.61 55.71 o -19 26 0 2058.21 1962.03 136.58 o -16 26 0 9548.98 9747.74 415.84 o -13 26 0 4251.99 4212.02 118.87 o -10 26 0 1796.15 1886.62 101.73 o -7 26 0 2896.02 2988.86 228.91 o -4 26 0 4823.93 4869.25 809.15 o -1 26 0 93.83 0.00 63.20 o -24 27 0 134.61 131.86 78.06 o -21 27 0 79.66 75.93 70.61 o -18 27 0 105.16 64.86 56.17 o -15 27 0 1705.99 1647.38 104.66 o -12 27 0 4388.12 4611.76 328.24 o -9 27 0 763.18 731.40 79.75 o -6 27 0 2739.96 2469.71 235.67 o -3 27 0 68.46 111.75 127.62 o -23 28 0 1072.64 779.49 115.99 o -20 28 0 238.99 186.62 70.55 o -17 28 0 650.20 616.75 77.79 o -14 28 0 330.28 229.01 42.51 o -11 28 0 2336.89 2498.44 123.43 o -8 28 0 42.55 47.79 67.58 o -5 28 0 222.55 238.84 169.85 o -22 29 0 527.38 239.94 96.07 o -19 29 0 784.67 800.62 72.59 o -16 29 0 2674.53 2692.22 234.03 o -13 29 0 728.23 655.71 107.28 o -10 29 0 298.23 387.96 145.72 o -7 29 0 34.11 0.00 95.59 o -21 30 0 598.04 422.99 81.20 o -18 30 0 207.24 144.32 144.32 o -15 30 0 398.15 485.43 194.45 o -12 30 0 3294.08 3111.59 297.23 o -9 30 0 164.20 96.52 144.78 o -3 2 1 11679.20 11345.32 207.56 o -2 3 1 1401.44 1194.83 247.91 o 1 3 1 176902.47 82795.65 36711.11 o -7 4 1 2930.12 2867.60 64.38 o -4 4 1 23871.47 22670.19 832.48 o 2 4 1 24289.60 22951.89 630.07 o -9 5 1 7106.16 7161.84 210.76 o -6 5 1 5222.07 5295.14 110.81 o -3 5 1 98150.52 96259.29 1989.92 o 3 5 1 16108.29 15398.87 1070.58 o -11 6 1 2860.85 3357.23 82.08 o -8 6 1 9130.37 9097.93 165.07 o -5 6 1 365.13 420.10 46.88 o -2 6 1 5956.72 5894.80 462.92 o 1 6 1 7600.18 7853.50 195.90 o 4 6 1 3936.23 4203.60 115.33 o -13 7 1 940.70 882.18 30.17 o -10 7 1 2681.81 2332.59 56.20 o -7 7 1 17573.14 16146.68 585.91 o -4 7 1 11165.92 11108.62 439.24 o -1 7 1 2381.42 1761.61 64.87 o 2 7 1 112560.99 111434.30 2756.82 o 5 7 1 11595.01 10742.45 338.62 o -15 8 1 145.61 72.92 34.34 o -12 8 1 40.74 0.00 50.12 o -9 8 1 6408.58 5064.74 379.13 o -6 8 1 37470.33 33503.38 1118.80 o -3 8 1 32557.53 34174.65 1185.61 o 0 8 1 6798.05 6151.43 252.27 o 3 8 1 19480.33 19822.71 534.72 o 6 8 1 44416.66 46061.09 1144.39 o -17 9 1 760.44 747.66 52.92 o -14 9 1 59.14 123.25 38.24 o -11 9 1 212.15 293.30 49.19 o -8 9 1 1361.78 858.93 295.72 o -5 9 1 14206.65 14219.72 960.93 o 1 9 1 15585.29 15068.04 564.48 o 4 9 1 3668.59 3883.37 130.86 o 7 9 1 1733.34 1719.60 95.66 o -19 10 1 3391.09 3285.09 121.98 o -16 10 1 7349.07 7371.34 183.11 o -13 10 1 1088.60 885.01 29.55 o -7 10 1 98.34 124.43 35.50 o -4 10 1 0.86 0.00 52.44 o 8 10 1 9179.17 9698.10 295.44 o -21 11 1 15454.02 16290.55 356.73 o -18 11 1 3340.96 3361.62 158.90 o -15 11 1 2804.38 2967.91 134.16 o -12 11 1 3504.86 3788.68 155.27 o -9 11 1 41008.54 23868.97 11255.47 o -6 11 1 13148.06 13106.00 606.53 o -3 11 1 11211.43 11942.39 474.13 o 0 11 1 10878.01 11879.42 449.47 o 3 11 1 2646.29 2644.95 90.09 o 6 11 1 7374.68 7738.51 346.74 o 9 11 1 1849.30 1802.46 81.10 o -23 12 1 336.64 377.73 40.06 o -20 12 1 4376.14 4618.99 134.75 o -17 12 1 11644.41 11599.27 505.81 o -14 12 1 27765.57 25939.84 979.82 o -11 12 1 396.81 366.66 46.41 o -5 12 1 6221.80 6547.85 303.32 o -2 12 1 1370.28 1241.26 99.84 o 1 12 1 5097.75 5330.66 161.60 o 4 12 1 11341.11 10969.01 450.38 o 7 12 1 20.28 0.00 47.33 o 10 12 1 205.91 236.66 40.72 o -25 13 1 5410.09 5970.63 207.65 o -22 13 1 61.59 71.25 27.73 o -19 13 1 20.18 16.20 28.02 o -16 13 1 883.22 750.55 89.73 o -13 13 1 1771.58 1483.79 96.60 o -10 13 1 10051.50 9270.07 582.51 o -7 13 1 960.32 1088.24 54.32 o -4 13 1 25712.07 26818.16 1865.72 o 2 13 1 3589.40 3576.20 194.26 o 5 13 1 1161.98 1134.36 42.72 o 8 13 1 2.56 0.00 27.86 o 11 13 1 1440.09 1431.40 69.94 o -27 14 1 1099.34 1307.93 92.04 o -24 14 1 8639.03 9109.28 203.09 o -21 14 1 323.67 375.55 31.13 o -18 14 1 380.43 408.85 44.90 o -15 14 1 3520.89 3114.50 154.28 o -12 14 1 478.78 586.67 47.34 o -6 14 1 3726.68 4239.23 220.82 o -3 14 1 17309.31 17476.39 611.39 o 0 14 1 545.98 458.33 34.29 o 3 14 1 8632.02 8613.46 206.31 o 6 14 1 7819.52 7307.87 220.29 o 9 14 1 7920.63 8580.96 342.53 o 12 14 1 1817.79 1764.08 92.40 o -29 15 1 83.55 0.00 146.64 o -26 15 1 2316.60 2458.81 91.19 o -23 15 1 6917.30 6947.91 164.28 o -20 15 1 5620.41 5414.77 492.64 o -17 15 1 4168.26 3696.74 207.75 o -14 15 1 14848.65 13635.81 484.80 o -11 15 1 59.88 45.48 45.48 o -8 15 1 15976.30 15196.30 617.95 o -5 15 1 2977.53 3059.31 157.05 o -2 15 1 4992.78 5373.00 122.68 o 1 15 1 2361.69 2114.54 196.24 o 4 15 1 1546.89 1430.58 196.16 o 7 15 1 1877.37 1940.36 144.68 o 10 15 1 208.18 218.23 49.97 o 13 15 1 278.29 293.06 84.39 o -28 16 1 357.91 234.35 44.85 o -25 16 1 75.46 76.85 46.20 o -22 16 1 722.65 658.93 49.56 o -19 16 1 3373.60 3061.00 173.29 o -16 16 1 5925.39 5758.18 818.54 o -13 16 1 533.08 627.05 91.43 o -10 16 1 1662.20 1541.16 86.14 o -7 16 1 2404.04 3113.61 97.76 o -4 16 1 6878.65 7300.85 279.77 o -1 16 1 316.81 377.28 71.13 o 2 16 1 73.20 49.37 34.89 o 5 16 1 1957.21 1885.89 113.59 o 8 16 1 4975.79 4815.22 157.89 o 11 16 1 2420.02 2249.18 133.98 o 14 16 1 879.13 779.75 147.13 o -30 17 1 623.98 633.04 146.19 o -27 17 1 680.48 775.87 78.08 o -24 17 1 1331.75 1266.20 74.57 o -21 17 1 9346.56 10080.11 469.44 o -18 17 1 5379.89 5283.54 441.75 o -15 17 1 7655.96 7393.46 627.56 o -12 17 1 8975.11 8572.25 224.20 o -9 17 1 1337.22 1285.15 95.64 o -6 17 1 3557.49 3621.42 139.76 o -3 17 1 7445.81 7398.89 209.69 o 0 17 1 26.14 0.00 71.23 o 3 17 1 5707.69 5324.95 297.81 o 6 17 1 4393.76 4607.11 152.79 o 9 17 1 155.07 238.68 54.42 o 12 17 1 821.32 825.99 119.28 o -29 18 1 66.35 193.97 96.98 o -26 18 1 37.86 95.66 55.11 o -23 18 1 554.08 565.26 63.02 o -20 18 1 25968.37 26227.59 1545.73 o -17 18 1 351.99 367.53 49.49 o -14 18 1 445.30 379.88 67.73 o -11 18 1 3.90 0.00 46.87 o -8 18 1 7481.03 7035.40 448.86 o -5 18 1 679.65 633.30 38.49 o -2 18 1 48.36 59.40 33.21 o 1 18 1 4029.29 4109.43 249.16 o 4 18 1 14965.72 15468.97 461.76 o 7 18 1 659.21 645.01 64.94 o 10 18 1 81.33 176.80 112.11 o -28 19 1 2.94 0.00 45.94 o -25 19 1 686.48 592.47 68.80 o -22 19 1 304.76 238.48 52.40 o -19 19 1 2231.96 2135.69 98.49 o -16 19 1 9127.16 9164.98 431.06 o -13 19 1 5451.93 5447.89 154.88 o -10 19 1 2927.01 2647.86 146.33 o -7 19 1 315.53 293.50 32.85 o -4 19 1 227.09 202.66 46.30 o -1 19 1 225.31 198.29 70.37 o 2 19 1 2256.86 2125.82 155.96 o 5 19 1 5588.82 5690.11 395.54 o 8 19 1 750.79 730.39 75.84 o -30 20 1 1942.15 2077.55 195.92 o -27 20 1 865.97 1020.64 141.10 o -24 20 1 1998.98 1976.62 88.72 o -21 20 1 7488.67 7478.95 300.19 o -18 20 1 10908.62 10958.02 572.00 o -15 20 1 10379.05 10691.75 443.02 o -12 20 1 8941.43 8460.48 255.25 o -9 20 1 823.61 843.85 46.81 o -6 20 1 97.45 170.68 46.40 o -3 20 1 2957.75 2875.21 328.16 o 0 20 1 2044.67 1890.97 244.77 o 3 20 1 544.33 611.62 72.55 o 6 20 1 0.32 0.06 49.17 o 9 20 1 1128.00 981.87 105.03 o -29 21 1 2630.03 2699.68 239.60 o -26 21 1 388.72 339.97 67.75 o -23 21 1 7.43 0.00 46.93 o -20 21 1 6.90 8.79 52.19 o -17 21 1 13.58 16.03 42.53 o -14 21 1 4318.58 3804.13 151.46 o -11 21 1 4412.54 4096.44 149.01 o -8 21 1 460.87 405.11 54.13 o -5 21 1 512.11 538.38 30.30 o -2 21 1 5786.12 6011.41 368.98 o 1 21 1 6561.34 6919.91 758.44 o 4 21 1 1111.19 1247.80 83.55 o 7 21 1 394.69 322.29 100.71 o -28 22 1 1636.04 1598.80 191.73 o -25 22 1 2564.39 2387.37 139.78 o -22 22 1 4684.01 5089.71 179.19 o -19 22 1 140.62 73.31 46.26 o -16 22 1 4293.68 4187.22 225.66 o -13 22 1 15466.48 14917.55 367.41 o -10 22 1 6259.47 6074.82 237.36 o -7 22 1 627.21 613.36 44.14 o -4 22 1 521.80 474.80 49.12 o -1 22 1 7263.42 7501.48 575.16 o 2 22 1 1638.53 1567.42 137.18 o 5 22 1 34.18 111.78 94.66 o -27 23 1 597.95 528.25 85.30 o -24 23 1 407.37 403.60 57.13 o -21 23 1 74.06 71.61 49.57 o -18 23 1 72.96 109.87 51.99 o -15 23 1 161.80 73.32 48.98 o -12 23 1 554.18 492.38 38.73 o -9 23 1 427.18 469.16 35.77 o -6 23 1 6328.46 6459.91 166.75 o -3 23 1 1336.01 1249.61 137.96 o 0 23 1 357.42 304.37 115.71 o 3 23 1 7007.10 6788.06 399.34 o 6 23 1 1972.96 1692.08 168.76 o -26 24 1 4155.97 3894.54 312.29 o -23 24 1 4171.00 3930.04 273.04 o -20 24 1 3479.82 3425.24 217.75 o -17 24 1 68.51 21.89 52.43 o -14 24 1 4309.48 4599.89 209.24 o -11 24 1 83.48 53.51 41.66 o -8 24 1 18606.46 19702.22 714.09 o -5 24 1 1641.39 1748.20 183.38 o -2 24 1 0.41 24.26 63.41 o 1 24 1 2210.72 2303.91 220.89 o 4 24 1 9895.19 9757.18 471.45 o -25 25 1 6319.53 6386.88 427.23 o -22 25 1 632.62 597.81 66.89 o -19 25 1 77.85 36.48 48.60 o -16 25 1 679.95 590.54 53.75 o -13 25 1 2914.88 3013.38 101.01 o -10 25 1 17.82 0.09 49.09 o -7 25 1 5.10 90.29 38.27 o -4 25 1 7111.76 7271.42 542.07 o -1 25 1 754.24 840.76 76.99 o 2 25 1 284.38 309.31 121.74 o -27 26 1 265.16 93.28 93.28 o -24 26 1 723.91 716.09 92.01 o -21 26 1 2274.60 2200.79 110.83 o -18 26 1 1054.79 1147.22 61.45 o -15 26 1 7592.39 7675.92 187.52 o -12 26 1 3715.50 3945.50 129.50 o -9 26 1 395.01 405.38 41.66 o -6 26 1 171.21 268.27 69.07 o -3 26 1 11.19 73.52 69.20 o 0 26 1 301.14 161.03 161.03 o -26 27 1 96.16 45.94 92.34 o -23 27 1 1264.72 1145.41 93.86 o -20 27 1 6554.47 6351.51 245.68 o -17 27 1 319.81 426.86 95.76 o -14 27 1 50.57 51.33 35.07 o -11 27 1 2614.16 2654.25 111.72 o -8 27 1 3803.43 4804.54 233.17 o -5 27 1 3756.91 4202.67 360.91 o -2 27 1 2.11 82.68 108.58 o -22 28 1 821.37 546.14 70.63 o -19 28 1 1811.63 1674.81 105.38 o -16 28 1 2708.55 2712.15 139.63 o -13 28 1 159.55 125.14 40.84 o -10 28 1 93.34 96.05 98.15 o -7 28 1 135.13 240.84 96.52 o -4 28 1 3777.72 3738.99 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