#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/28/2102898.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_2102898_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 25.9241 _cell_length_b 25.9241 _cell_length_c 9.3533 _exptl_crystal_F_000 2628.00 _reflns_d_resolution_high 0.8394 _[local]_cod_data_source_file bm5045F~Clsup17.hkl _[local]_cod_data_source_block F~Cl #BEGIN Tags that were not found in dictionaries: _shelx_title ' s92 in R-3' _shelx_refln_list_code 4 _shelx_f_calc_maximum 404.23 _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 0 267.82 291.13 57.83 o -4 5 0 1647.83 1759.79 93.98 o -1 5 0 572.89 550.22 31.13 o -3 6 0 42722.29 44957.27 2276.92 o 0 6 0 57950.99 68943.20 6991.89 o -5 7 0 18355.54 21055.45 1224.43 o -7 8 0 7040.35 7659.83 313.46 o -4 8 0 86316.30 91630.34 7709.07 o -1 8 0 16466.78 16106.84 449.45 o -6 9 0 18567.52 21097.08 1709.98 o -3 9 0 676.13 1023.60 112.04 o 0 9 0 693.76 609.68 65.17 o -8 10 0 1355.48 1859.93 94.89 o -5 10 0 41306.72 42148.75 2710.88 o -2 10 0 3654.77 4640.57 535.38 o -7 11 0 1340.78 1206.80 97.65 o -4 11 0 11468.48 12552.15 916.23 o -1 11 0 1791.81 1929.10 203.93 o -9 12 0 22687.45 28450.15 2482.74 o -3 12 0 5501.67 6610.23 353.09 o 0 12 0 19882.90 23024.84 7634.74 o -11 13 0 10974.49 13399.64 1114.93 o -8 13 0 776.62 983.15 112.28 o -5 13 0 1087.00 789.17 42.84 o -2 13 0 5537.16 5767.39 945.23 o -13 14 0 17130.41 21919.80 2375.61 o -10 14 0 37488.78 41779.21 9928.27 o -7 14 0 29475.74 25615.82 2350.91 o -4 14 0 30889.86 31758.15 2786.39 o -1 14 0 9886.26 8760.77 442.39 o -12 15 0 117.70 176.19 16.88 o -9 15 0 559.07 416.13 31.73 o -6 15 0 11908.38 11859.21 398.05 o -3 15 0 3233.39 2838.23 152.07 o 0 15 0 6954.39 6790.74 359.44 o -14 16 0 221.39 265.50 22.25 o -11 16 0 122.68 167.77 14.15 o -8 16 0 1686.25 2052.15 57.07 o -5 16 0 15309.88 17990.20 819.81 o -2 16 0 2219.75 1877.41 99.54 o -16 17 0 19943.00 19230.71 3725.09 o -13 17 0 32277.58 37163.23 4660.74 o -10 17 0 10932.44 12045.04 854.20 o -7 17 0 24256.64 23425.56 704.62 o -4 17 0 14.80 0.00 24.88 o -1 17 0 3445.57 2774.64 168.66 o -15 18 0 450.72 483.49 26.17 o -12 18 0 26.60 30.43 7.50 o -9 18 0 14179.25 15400.23 1237.08 o -6 18 0 3074.77 3042.50 97.51 o -17 19 0 2333.88 2805.05 154.84 o -14 19 0 772.74 670.65 79.54 o -11 19 0 9145.23 10500.43 1035.15 o -8 19 0 2922.09 3078.92 96.46 o -5 19 0 843.57 821.19 64.98 o -19 20 0 3.41 34.56 34.56 o -16 20 0 1450.78 1667.41 197.00 o -13 20 0 4140.01 3645.39 409.21 o -10 20 0 500.67 530.87 48.39 o -7 20 0 15600.40 15196.81 527.99 o -1 20 0 15885.97 15006.81 604.14 o -18 21 0 5009.83 5610.10 309.68 o -15 21 0 1335.69 1594.68 94.34 o -12 21 0 4028.62 4062.04 521.89 o -9 21 0 6004.84 7025.47 456.22 o -6 21 0 288.11 310.55 29.13 o 0 21 0 7583.42 8634.48 256.60 o -17 22 0 9101.84 7410.09 326.27 o -14 22 0 2217.50 1810.07 265.15 o -11 22 0 10830.25 11967.68 453.69 o -8 22 0 26948.52 26857.98 898.61 o -5 22 0 16.35 36.69 26.27 o -2 22 0 106.04 102.30 45.62 o -22 23 0 4767.06 4276.01 208.75 o -19 23 0 36.22 56.68 34.56 o -16 23 0 2974.68 2718.49 510.41 o -13 23 0 2558.77 2536.47 209.11 o -10 23 0 1887.16 1858.64 273.04 o -7 23 0 350.61 386.49 33.05 o -4 23 0 511.75 548.81 67.74 o -1 23 0 0.11 63.13 158.29 o -21 24 0 23783.73 20255.48 715.43 o -15 24 0 15.29 76.04 30.41 o -12 24 0 16.60 298.45 144.27 o -6 24 0 10695.79 10232.34 576.56 o -3 24 0 9079.79 8318.99 325.57 o 0 24 0 75.73 117.65 45.73 o -23 25 0 92.40 83.88 63.59 o -14 25 0 6552.52 6434.04 699.94 o -11 25 0 1612.87 1981.17 168.66 o -5 25 0 835.25 988.47 92.63 o -2 25 0 5296.94 4760.51 229.49 o -25 26 0 112.77 12.44 76.04 o -22 26 0 441.02 287.56 69.12 o -19 26 0 4533.53 3725.78 199.08 o -16 26 0 9460.29 11244.66 1558.05 o -13 26 0 237.93 339.49 39.37 o -10 26 0 77.63 115.42 34.05 o -7 26 0 6391.34 7735.29 383.64 o -4 26 0 3980.01 4585.17 381.13 o -1 26 0 317.15 331.56 53.93 o -24 27 0 635.24 596.86 52.47 o -21 27 0 356.66 240.55 66.36 o -18 27 0 775.68 1084.25 134.79 o -15 27 0 2354.90 2784.31 149.31 o -9 27 0 2990.68 3283.86 245.91 o -6 27 0 5745.16 5611.83 462.44 o -3 27 0 2594.98 2355.64 211.52 o -20 28 0 2.52 22.12 44.24 o -17 28 0 1866.29 1920.26 154.84 o -14 28 0 20.88 82.43 31.75 o -11 28 0 15274.80 13552.01 2276.94 o -8 28 0 68.12 48.39 80.18 o -5 28 0 127.33 147.93 74.65 o -22 29 0 715.18 548.47 70.51 o -19 29 0 878.23 1032.82 231.38 o -16 29 0 1951.07 2041.15 325.35 o -13 29 0 2789.69 2833.82 312.44 o -10 29 0 2287.45 2557.16 186.77 o -7 29 0 433.46 342.85 94.01 o -21 30 0 448.72 673.83 108.52 o -18 30 0 1528.69 1600.32 263.80 o -12 30 0 1367.52 1720.39 122.01 o -9 30 0 364.21 505.35 46.27 o -3 2 1 30984.03 31376.17 1225.67 o -2 3 1 4152.43 3709.77 272.12 o 1 3 1 132465.98 133203.22 3487.42 o -7 4 1 6164.92 6128.56 332.04 o -4 4 1 14117.55 14815.79 392.18 o -1 4 1 94.91 128.32 24.30 o 2 4 1 25384.77 25171.49 1184.18 o -9 5 1 4567.47 4675.18 252.66 o -6 5 1 1403.64 1453.71 52.31 o -3 5 1 133093.05 137941.00 5153.88 o 0 5 1 108958.63 100896.72 2761.02 o 3 5 1 11724.32 12285.23 1109.26 o -11 6 1 11448.31 14476.92 1151.15 o -8 6 1 23951.60 24764.18 677.12 o -5 6 1 18968.64 19421.48 549.77 o -2 6 1 5621.28 6232.50 155.48 o 1 6 1 2266.18 2823.06 205.37 o 4 6 1 2088.09 2117.23 184.26 o -13 7 1 254.52 211.19 10.84 o -10 7 1 2780.90 2828.59 204.88 o -7 7 1 2375.23 2374.49 74.37 o -4 7 1 37136.15 40109.63 1790.70 o -1 7 1 344.17 228.30 31.64 o 5 7 1 10480.92 9457.28 700.23 o -15 8 1 4605.69 5109.29 357.48 o -12 8 1 256.79 139.85 14.36 o -9 8 1 30482.85 27743.88 1104.70 o -6 8 1 114473.17 104288.55 5085.45 o -3 8 1 29473.79 30075.96 1049.13 o 0 8 1 23848.37 26399.98 1751.31 o 3 8 1 30647.04 42213.03 2404.90 o 6 8 1 44358.00 51461.72 6038.96 o -17 9 1 3959.41 4281.74 419.58 o -14 9 1 10917.90 13052.38 1036.86 o -11 9 1 2454.60 2698.34 204.13 o -8 9 1 8009.52 7634.44 353.78 o -5 9 1 25314.08 24513.60 1071.92 o -2 9 1 213.15 134.70 10.19 o 1 9 1 9598.62 10757.04 623.36 o 7 9 1 1998.01 2407.50 582.02 o -19 10 1 2308.73 2318.99 339.40 o -16 10 1 20063.14 19626.64 791.47 o -13 10 1 793.38 819.46 36.99 o -10 10 1 13151.25 14840.25 921.28 o -7 10 1 4388.10 4506.49 209.40 o -4 10 1 3431.59 4651.13 399.09 o 2 10 1 1009.94 1323.34 82.69 o 8 10 1 11042.90 13420.70 2765.65 o -21 11 1 4261.88 3976.40 275.11 o -18 11 1 447.58 494.75 31.57 o -15 11 1 249.05 350.46 20.91 o -12 11 1 9554.21 10581.99 707.24 o -9 11 1 35103.70 38218.29 3261.96 o -6 11 1 6815.05 7235.37 709.43 o -3 11 1 25286.04 29483.75 2235.29 o 0 11 1 1317.14 1535.37 124.50 o 3 11 1 3540.67 4190.33 236.25 o 6 11 1 26816.88 35703.50 5799.96 o -23 12 1 5781.94 4862.18 237.79 o -20 12 1 10474.33 8952.13 1777.39 o -17 12 1 10688.66 9673.21 359.44 o -14 12 1 33753.09 31379.79 2666.11 o -11 12 1 1011.12 1188.00 120.01 o -8 12 1 26351.67 26100.10 1595.22 o -5 12 1 16994.39 20594.18 1922.40 o -2 12 1 9266.77 12328.87 578.37 o 1 12 1 14058.80 17393.92 2620.61 o 4 12 1 31786.33 36215.57 3922.01 o 7 12 1 18.89 77.40 77.42 o -25 13 1 4347.89 4062.55 269.58 o -22 13 1 6770.84 6302.17 394.10 o -19 13 1 2923.29 2718.41 91.93 o -16 13 1 2446.39 1981.09 95.39 o -13 13 1 4.98 4.43 7.00 o -10 13 1 26422.87 30690.91 7778.52 o -7 13 1 463.47 530.79 59.16 o -4 13 1 11870.25 12420.19 521.19 o -1 13 1 812.98 1402.57 163.43 o 2 13 1 14210.36 18572.15 2183.23 o 5 13 1 9875.94 11032.72 2990.30 o 8 13 1 47.89 51.15 51.15 o 11 13 1 2888.56 3437.00 439.94 o -27 14 1 687.84 983.85 58.85 o -24 14 1 9278.29 9481.97 1591.92 o -21 14 1 2262.88 2133.13 89.96 o -18 14 1 7816.02 7798.55 586.17 o -15 14 1 1973.48 1479.25 78.80 o -12 14 1 3498.18 4176.22 404.26 o -9 14 1 15502.43 16323.96 2225.01 o -6 14 1 8513.99 9599.14 1146.87 o -3 14 1 27213.05 33269.36 1846.99 o 0 14 1 60.07 26.27 12.44 o 3 14 1 262.38 398.15 32.91 o 6 14 1 4938.56 6190.74 367.74 o 9 14 1 1952.01 1814.06 438.94 o 12 14 1 1067.32 1452.79 334.56 o -29 15 1 1537.42 1928.22 147.23 o -23 15 1 1038.26 895.60 171.43 o -20 15 1 11665.07 10176.43 425.80 o -14 15 1 13324.58 14472.37 1087.83 o -11 15 1 115.87 125.13 19.98 o -8 15 1 11797.55 12412.10 2003.90 o -5 15 1 16284.74 14307.28 1017.50 o 1 15 1 9911.45 10082.18 883.12 o 4 15 1 6080.17 7406.62 1005.06 o 7 15 1 3114.66 3394.21 221.89 o 10 15 1 19.83 42.07 49.08 o 13 15 1 6054.63 7950.11 1363.12 o -28 16 1 2098.54 2375.06 244.70 o -25 16 1 1180.08 953.91 94.01 o -19 16 1 14518.91 16455.65 659.44 o -16 16 1 3048.58 3223.43 582.02 o -13 16 1 76.77 178.24 20.98 o -10 16 1 1097.45 1121.40 131.84 o -7 16 1 982.23 1784.36 533.64 o -1 16 1 1671.74 1567.73 100.92 o 2 16 1 457.55 482.38 64.54 o 5 16 1 11310.14 11484.74 445.85 o 8 16 1 6979.22 6558.48 344.24 o 14 16 1 4223.37 4669.85 789.40 o -30 17 1 13.88 0.67 29.81 o -27 17 1 70.82 0.00 66.36 o -24 17 1 1776.77 2026.71 110.60 o -21 17 1 5408.21 4707.34 218.43 o -15 17 1 4743.77 5628.62 1300.91 o -12 17 1 28444.40 31059.93 4755.52 o -9 17 1 2892.34 3395.48 479.10 o -6 17 1 2002.85 1668.65 116.13 o -3 17 1 1266.62 1083.86 76.04 o 0 17 1 122.81 219.81 41.47 o 3 17 1 1500.07 1368.65 81.57 o 6 17 1 2172.20 1703.21 124.42 o 9 17 1 156.50 149.31 69.12 o 12 17 1 115.66 164.30 40.11 o -29 18 1 1.75 28.32 35.68 o -23 18 1 2870.00 2991.68 153.46 o -17 18 1 2604.17 2224.41 107.83 o -14 18 1 189.47 236.88 15.78 o -11 18 1 651.84 687.42 102.17 o -8 18 1 4635.66 4339.60 215.67 o -5 18 1 2003.69 1982.16 222.58 o -2 18 1 4871.71 4625.76 305.33 o 1 18 1 4697.44 4744.67 193.55 o 4 18 1 26723.93 24955.88 3517.72 o 7 18 1 2.93 0.00 30.56 o 10 18 1 254.58 67.74 56.68 o -28 19 1 2592.81 2753.86 116.28 o -25 19 1 2234.14 1748.84 114.75 o -22 19 1 4394.49 3630.39 176.96 o -16 19 1 13000.35 13894.71 477.10 o -13 19 1 2728.58 3107.29 384.67 o -10 19 1 12259.62 11423.42 476.96 o -7 19 1 433.55 431.33 42.86 o -1 19 1 319.95 338.04 23.43 o 5 19 1 3208.39 3148.81 380.18 o 8 19 1 2038.93 2093.07 143.78 o -30 20 1 151.38 209.48 69.12 o -27 20 1 190.02 237.79 38.91 o -24 20 1 284.28 306.39 136.87 o -21 20 1 1817.47 1592.68 69.85 o -18 20 1 10970.99 10289.54 1003.90 o -15 20 1 1441.67 1519.95 104.79 o -12 20 1 2088.44 1763.75 270.97 o -9 20 1 14179.40 14566.49 1258.06 o -6 20 1 154.58 178.34 27.65 o -3 20 1 4988.85 5419.32 223.96 o 0 20 1 3.07 0.00 27.65 o 3 20 1 1726.95 2203.17 417.51 o 6 20 1 57.46 153.46 70.51 o 9 20 1 284.04 268.20 66.36 o -29 21 1 5656.57 6201.80 405.07 o -26 21 1 252.98 307.32 40.31 o -20 21 1 1221.73 1386.63 84.33 o -17 21 1 690.40 729.15 130.53 o -14 21 1 1970.26 2114.92 163.19 o -11 21 1 1282.46 1353.45 84.33 o -8 21 1 3110.94 3131.32 189.40 o -5 21 1 1333.22 1305.39 110.06 o 4 21 1 118.08 149.31 62.21 o 7 21 1 477.16 413.36 80.18 o -28 22 1 3116.23 3225.32 214.28 o -25 22 1 3838.75 3478.32 181.10 o -22 22 1 3485.40 3266.95 130.31 o -19 22 1 2946.42 2763.62 104.11 o -16 22 1 5264.82 5638.73 299.43 o -13 22 1 36580.05 37648.35 4405.38 o -10 22 1 18979.18 19631.20 818.43 o -7 22 1 155.75 194.93 40.09 o -4 22 1 2023.00 2315.65 125.81 o -1 22 1 9257.46 8802.24 416.13 o 2 22 1 1646.02 1664.50 123.04 o 5 22 1 112.19 0.00 60.83 o -27 23 1 53.26 153.14 45.55 o -24 23 1 742.21 976.03 106.45 o -21 23 1 25.64 45.48 34.57 o -18 23 1 200.91 243.11 24.27 o -15 23 1 38.55 42.29 35.65 o -12 23 1 2117.06 2657.68 301.22 o -9 23 1 1632.37 1802.46 88.47 o -6 23 1 5152.36 4553.89 391.24 o -3 23 1 63.64 154.84 62.21 o 0 23 1 1317.55 1217.21 88.48 o 3 23 1 4534.41 4229.00 232.26 o 6 23 1 6319.64 5451.96 1011.28 o -26 24 1 7061.85 6409.17 306.91 o -23 24 1 4485.08 4829.00 239.17 o -20 24 1 1325.19 1051.72 55.07 o -17 24 1 1858.84 2087.93 523.96 o -14 24 1 10804.00 14229.59 612.44 o -11 24 1 4831.37 4401.50 407.14 o -8 24 1 18763.94 21375.89 847.46 o -5 24 1 172.43 235.38 43.42 o -2 24 1 288.73 300.00 74.65 o 1 24 1 5361.31 6098.12 279.26 o 4 24 1 6254.87 5195.36 305.53 o -28 25 1 30.69 34.14 47.75 o -25 25 1 3614.09 3292.13 136.80 o -19 25 1 1264.02 1475.89 416.13 o -16 25 1 24.32 71.89 35.94 o -10 25 1 1406.33 1488.36 249.54 o -7 25 1 1107.13 970.68 70.20 o -4 25 1 10588.26 11582.32 1007.83 o -1 25 1 811.13 753.45 102.30 o -27 26 1 2069.96 2095.84 165.90 o -24 26 1 938.53 960.82 99.54 o -21 26 1 7189.37 5611.48 290.32 o -18 26 1 3638.96 4682.46 251.61 o -15 26 1 2824.67 3008.58 508.75 o -12 26 1 1877.23 1877.26 1020.27 o -9 26 1 2066.15 2366.22 98.93 o -6 26 1 336.36 461.33 58.23 o -3 26 1 129.67 43.49 39.30 o 0 26 1 564.58 570.08 62.44 o -26 27 1 1080.36 1035.48 116.13 o -20 27 1 2536.59 2627.91 828.80 o -17 27 1 278.41 353.91 49.77 o -11 27 1 3305.32 3836.84 168.58 o -8 27 1 2068.61 2323.58 103.24 o -5 27 1 4682.49 5264.09 783.87 o -2 27 1 3200.35 2737.49 132.47 o -25 28 1 59.60 12.44 71.89 o -22 28 1 6.79 0.00 64.98 o -19 28 1 1229.11 1027.18 95.39 o -16 28 1 513.23 778.61 67.05 o -13 28 1 378.63 514.28 67.74 o -10 28 1 1.69 84.38 44.93 o -7 28 1 2413.40 2708.23 173.36 o -4 28 1 3248.65 3391.22 246.08 o -21 29 1 191.51 350.56 64.38 o -18 29 1 365.12 175.57 62.21 o -15 29 1 1513.43 1650.27 155.66 o -12 29 1 786.95 912.52 52.09 o -9 29 1 2278.39 2365.75 371.89 o -6 29 1 95.58 0.00 82.95 o -20 30 1 117.81 207.50 73.96 o -17 30 1 640.62 790.61 122.48 o -11 30 1 1494.65 1578.39 199.65 o 0 1 2 79873.83 93194.55 2971.73 o -2 2 2 5.29 27.12 7.55 o 1 2 2 512.79 452.03 24.34 o -1 3 2 1220.78 1052.73 66.85 o 2 3 2 101369.58 119545.73 4432.23 o -3 4 2 34421.85 35587.83 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