#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2102888.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_2102888_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 27.8053 _cell_length_b 27.8053 _cell_length_c 9.4583 _exptl_crystal_F_000 3060.00 _reflns_d_resolution_high 0.8111 _[local]_cod_data_source_file bm5045Cl~CF3sup7.hkl _[local]_cod_data_source_block Cl~CF3 #BEGIN Tags that were not found in dictionaries: _shelx_title ' s92 in R-3' _shelx_refln_list_code 4 _shelx_f_calc_maximum 618.21 _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 28.80 56.54 24.13 o -1 5 0 1021.72 819.91 60.86 o -3 6 0 21031.69 19147.87 489.10 o 0 6 0 97174.40 91792.37 1313.83 o -5 7 0 16958.16 15982.72 280.12 o -2 7 0 95.51 85.36 25.30 o -7 8 0 141.65 144.83 40.37 o -4 8 0 43603.38 40088.67 1137.95 o -1 8 0 6530.28 6529.35 163.24 o -6 9 0 15250.64 14419.68 292.36 o -3 9 0 3471.31 3587.80 91.12 o 0 9 0 4777.80 4198.33 125.22 o -8 10 0 561.24 634.25 48.98 o -5 10 0 86578.35 80149.16 1944.44 o -2 10 0 21968.39 21743.64 387.18 o -10 11 0 3534.17 3295.64 99.57 o -7 11 0 10633.19 9209.90 354.52 o -4 11 0 4991.98 4820.58 304.86 o -1 11 0 165.38 156.03 90.95 o -9 12 0 26045.08 27974.99 564.02 o -6 12 0 3625.94 3671.47 1278.40 o -3 12 0 1518.67 1468.00 321.35 o 0 12 0 11808.62 11935.29 270.84 o -11 13 0 980.38 1020.87 69.92 o -8 13 0 2197.88 2436.45 122.64 o -5 13 0 14800.92 14864.83 952.63 o -2 13 0 1785.62 1636.92 77.40 o -13 14 0 1777.86 1719.31 90.20 o -10 14 0 1550.14 1751.90 118.87 o -7 14 0 6735.84 8721.28 3136.34 o -4 14 0 2.03 0.00 56.43 o -1 14 0 2577.15 2718.75 129.90 o -12 15 0 6289.84 5709.71 154.99 o -9 15 0 4515.36 4160.42 162.26 o -3 15 0 29.19 24.56 78.75 o 0 15 0 11.92 50.10 69.68 o -14 16 0 22185.48 24333.18 643.97 o -11 16 0 4324.21 4874.18 151.52 o -8 16 0 3118.26 4688.84 2030.50 o -5 16 0 1821.42 1875.07 123.52 o -2 16 0 124.32 144.39 65.04 o -16 17 0 16917.48 17582.07 540.78 o -13 17 0 17376.48 18981.86 484.63 o -10 17 0 44.93 150.22 79.00 o -7 17 0 11525.71 13998.23 995.21 o -4 17 0 563.49 677.56 242.00 o -1 17 0 3389.41 3423.12 154.46 o -15 18 0 838.82 923.81 92.58 o -12 18 0 5257.19 5078.78 248.46 o -9 18 0 1368.07 1676.17 615.24 o -6 18 0 219.22 209.61 71.63 o -3 18 0 1484.36 1612.09 763.87 o 0 18 0 2390.92 2150.44 142.52 o -17 19 0 3747.04 4308.41 360.51 o -14 19 0 563.08 473.95 93.35 o -11 19 0 11261.46 11983.64 418.67 o -8 19 0 368.20 266.12 106.98 o -5 19 0 2830.04 3283.07 604.97 o -2 19 0 835.02 794.92 100.00 o -19 20 0 1.17 73.94 77.25 o -16 20 0 0.18 0.00 88.49 o -13 20 0 836.91 734.30 109.27 o -10 20 0 1990.91 2351.60 1142.20 o -7 20 0 13002.58 15525.25 2059.31 o -4 20 0 2291.60 3044.78 1477.95 o -1 20 0 653.77 751.55 98.45 o -18 21 0 645.97 626.24 88.31 o -15 21 0 5033.39 5394.90 250.38 o -12 21 0 486.66 508.32 118.66 o -9 21 0 13892.55 16951.05 2340.72 o -6 21 0 1138.00 1349.36 159.67 o -3 21 0 398.43 441.78 111.85 o 0 21 0 8044.81 9224.05 370.63 o -20 22 0 3305.75 3001.61 205.52 o -17 22 0 465.96 459.72 110.18 o -14 22 0 1038.98 881.23 174.29 o -11 22 0 2176.59 2097.28 1105.03 o -8 22 0 5035.88 5974.11 740.33 o -5 22 0 7261.79 8442.98 2945.10 o -2 22 0 1118.20 1063.09 139.63 o -22 23 0 4393.10 4058.14 283.84 o -19 23 0 122.60 265.60 103.54 o -16 23 0 55.67 0.00 182.76 o -13 23 0 1794.71 1772.53 174.84 o -10 23 0 1316.35 1743.25 277.11 o -7 23 0 2529.30 2680.56 681.41 o -4 23 0 1063.49 636.74 123.27 o -1 23 0 448.93 546.94 136.99 o -21 24 0 10991.27 11841.37 573.96 o -18 24 0 63.32 72.85 103.88 o -15 24 0 341.40 268.31 153.73 o -12 24 0 1107.70 1130.45 437.72 o -9 24 0 49.08 122.18 124.38 o -6 24 0 21.60 0.00 163.76 o -3 24 0 3598.58 3485.00 266.37 o 0 24 0 7.37 57.66 108.57 o -23 25 0 156.02 134.25 127.06 o -20 25 0 959.91 1274.59 176.73 o -17 25 0 3697.04 3664.65 267.33 o -14 25 0 1578.92 1749.46 170.39 o -11 25 0 532.18 706.74 168.50 o -8 25 0 731.90 757.70 189.03 o -5 25 0 380.28 276.91 147.11 o -2 25 0 17.46 45.97 155.04 o -25 26 0 13.06 152.02 146.73 o -22 26 0 1146.51 1172.37 199.48 o -19 26 0 310.28 289.23 265.18 o -16 26 0 3515.04 2821.91 272.28 o -13 26 0 76.90 175.56 236.17 o -10 26 0 981.16 1013.12 147.63 o -7 26 0 117.95 0.00 261.23 o -4 26 0 2767.24 2796.72 241.38 o -1 26 0 0.36 205.08 159.11 o -24 27 0 411.42 601.67 141.34 o -21 27 0 409.53 492.81 146.36 o -18 27 0 1861.64 2202.91 275.90 o -15 27 0 149.13 89.78 209.07 o -12 27 0 674.23 827.68 252.45 o -9 27 0 132.74 0.00 225.04 o -6 27 0 2.19 0.00 168.34 o -3 27 0 1169.43 1062.03 196.08 o 0 27 0 441.12 474.11 210.88 o -26 28 0 40.43 85.06 163.28 o -23 28 0 2168.02 2170.61 197.39 o -20 28 0 58.52 0.00 157.83 o -17 28 0 1429.11 1558.82 243.84 o -14 28 0 592.47 454.17 233.64 o -11 28 0 5204.78 7002.96 1622.91 o -8 28 0 1018.90 1059.10 614.01 o -5 28 0 46.83 71.48 171.82 o -2 28 0 85.30 29.17 192.82 o -28 29 0 716.56 206.42 300.06 o -25 29 0 0.13 236.19 202.29 o -22 29 0 0.92 0.00 177.05 o -19 29 0 216.50 206.68 545.20 o -16 29 0 682.70 843.48 854.19 o -13 29 0 1128.26 1598.59 414.45 o -10 29 0 0.25 0.00 143.83 o -7 29 0 225.81 266.28 166.07 o -4 29 0 539.36 119.85 260.13 o -1 29 0 320.96 163.30 253.87 o -27 30 0 486.63 523.36 354.79 o -24 30 0 2.33 0.00 336.27 o -21 30 0 48.31 276.18 303.99 o -18 30 0 426.76 624.31 258.93 o -15 30 0 870.94 1020.89 361.52 o -12 30 0 33.47 202.05 276.07 o -9 30 0 444.52 430.03 293.07 o -6 30 0 64.10 0.00 184.70 o -3 30 0 68.64 110.37 276.44 o -26 31 0 2239.18 3117.58 476.32 o -23 31 0 72.78 0.00 198.73 o -20 31 0 114.92 129.79 207.61 o -17 31 0 21.20 288.50 169.46 o -14 31 0 2209.43 3554.33 892.25 o -11 31 0 111.23 116.25 913.13 o -8 31 0 160.59 216.78 189.09 o -5 31 0 37.04 0.00 613.98 o -25 32 0 292.98 42.05 363.31 o -22 32 0 69.04 23.75 244.44 o -19 32 0 247.20 492.31 977.56 o -16 32 0 342.38 211.95 209.66 o -13 32 0 345.31 132.32 203.21 o -10 32 0 35.14 0.00 225.92 o -7 32 0 626.07 591.21 263.27 o -24 33 0 66.05 201.56 242.12 o -21 33 0 842.15 938.36 248.14 o -18 33 0 289.18 439.47 272.06 o -15 33 0 0.43 192.02 257.68 o -12 33 0 176.25 0.00 329.45 o -9 33 0 465.24 629.23 245.51 o -20 34 0 328.01 114.09 241.57 o -17 34 0 20.94 0.00 332.54 o -14 34 0 14.30 153.38 335.46 o -5 3 1 382185.66 413206.00 7413.11 o -2 3 1 24.34 0.00 22.25 o 1 3 1 117821.33 111184.16 2608.07 o -7 4 1 1743.21 1887.19 115.95 o -4 4 1 129.31 168.12 22.73 o -1 4 1 28.05 0.00 31.39 o 2 4 1 23034.22 20059.04 344.56 o -9 5 1 24188.63 23639.58 878.34 o -6 5 1 29085.78 26218.74 443.00 o -3 5 1 155600.70 156632.55 13507.50 o 0 5 1 129916.25 128013.79 1716.17 o 3 5 1 16977.44 15534.98 345.93 o -11 6 1 35952.54 38659.27 3532.06 o -8 6 1 6954.51 5862.31 238.64 o -5 6 1 81193.13 77183.77 1272.39 o -2 6 1 584.28 617.02 42.33 o 1 6 1 1112.48 1294.21 46.47 o 4 6 1 2010.23 1906.46 94.78 o -13 7 1 2490.72 2485.41 455.61 o -10 7 1 10239.27 8912.69 269.42 o -7 7 1 28820.50 27606.45 969.42 o -4 7 1 32902.97 31169.06 1131.07 o -1 7 1 2244.00 1903.49 55.79 o 2 7 1 98216.98 99973.28 1652.30 o 5 7 1 3041.16 2771.60 126.88 o -15 8 1 2837.89 3537.96 590.80 o -12 8 1 5920.98 6850.10 337.43 o -9 8 1 3154.40 2926.09 102.22 o -6 8 1 78576.84 76729.34 1181.23 o -3 8 1 23251.31 22341.86 1320.85 o 0 8 1 22620.81 22322.20 328.89 o 3 8 1 31430.49 28483.20 407.57 o 6 8 1 31167.09 32182.04 713.36 o -17 9 1 89.67 118.22 127.13 o -14 9 1 2800.55 2784.67 201.18 o -11 9 1 8919.40 8836.77 355.82 o -8 9 1 4109.02 3727.65 126.48 o -5 9 1 5485.20 5407.27 119.62 o -2 9 1 12.04 27.61 42.12 o 1 9 1 161.85 102.63 55.22 o 4 9 1 45070.17 48693.70 744.58 o 7 9 1 3309.31 3189.73 171.92 o -19 10 1 474.97 690.35 329.48 o -16 10 1 1177.26 1244.91 107.23 o -13 10 1 2429.53 2548.67 92.65 o -10 10 1 8.05 0.00 50.85 o -7 10 1 8780.45 9316.85 198.11 o -4 10 1 6421.80 7491.31 984.13 o -1 10 1 7792.98 6685.67 220.05 o 2 10 1 3141.25 3399.01 105.23 o 5 10 1 14908.33 15151.66 377.44 o 8 10 1 8146.41 7931.38 291.70 o -21 11 1 2718.52 3063.90 1789.60 o -18 11 1 2075.75 2388.36 184.35 o -15 11 1 27616.81 28277.62 1278.10 o -12 11 1 17683.05 17912.96 988.14 o -9 11 1 3869.18 3463.21 152.99 o -6 11 1 6130.15 6442.82 563.35 o -3 11 1 2469.97 2331.62 92.97 o 0 11 1 6538.10 6626.71 176.00 o 3 11 1 4623.56 4663.90 158.77 o 6 11 1 7698.65 8775.97 234.33 o 9 11 1 53.63 1.61 80.71 o -23 12 1 357.41 313.17 267.83 o -20 12 1 4129.72 5482.40 714.19 o -17 12 1 94.36 0.00 85.13 o -14 12 1 12479.04 12283.63 733.39 o -11 12 1 2585.49 3042.11 129.07 o -8 12 1 24673.13 25146.18 736.03 o -5 12 1 1843.25 2008.44 254.06 o -2 12 1 6830.71 6706.97 175.23 o 1 12 1 79.65 106.29 49.92 o 4 12 1 812.33 854.98 71.66 o 7 12 1 4901.53 4934.35 210.85 o 10 12 1 294.53 258.26 122.50 o -25 13 1 8296.76 9317.58 510.70 o -22 13 1 1.76 140.45 103.15 o -19 13 1 1055.30 954.80 113.72 o -16 13 1 1601.46 1680.74 214.72 o -13 13 1 1423.49 1370.23 88.33 o -10 13 1 39309.88 42003.21 668.17 o -7 13 1 14011.59 14526.88 798.34 o -4 13 1 46545.92 44684.50 846.81 o -1 13 1 372.65 486.67 61.50 o 2 13 1 2783.43 2811.24 138.90 o 5 13 1 159.76 140.16 68.96 o 8 13 1 71.08 0.00 80.27 o 11 13 1 61.56 167.89 252.14 o -27 14 1 888.55 919.00 165.17 o -24 14 1 4.50 0.00 152.65 o -21 14 1 335.84 270.47 119.60 o -18 14 1 199.66 134.70 72.81 o -15 14 1 1297.33 1321.90 256.98 o -12 14 1 28.00 129.57 55.25 o -9 14 1 1442.02 1139.45 87.98 o -6 14 1 1202.31 1239.94 141.60 o -3 14 1 11081.82 11398.18 248.26 o 0 14 1 4745.62 5201.56 190.89 o 3 14 1 8584.38 8323.00 271.80 o 6 14 1 519.51 625.91 88.61 o 9 14 1 285.87 156.74 109.42 o 12 14 1 2107.46 2059.56 215.06 o -29 15 1 0.47 97.52 530.79 o -26 15 1 1657.31 1888.33 674.16 o -23 15 1 7146.03 8105.93 768.65 o -20 15 1 611.59 606.12 107.45 o -17 15 1 69.03 91.98 86.03 o -14 15 1 2832.16 2546.81 120.95 o -11 15 1 2421.15 2350.89 125.33 o -8 15 1 20923.91 20307.16 1668.64 o -5 15 1 1832.02 2213.46 272.12 o -2 15 1 19834.61 20351.74 474.81 o 1 15 1 511.49 558.98 76.67 o 4 15 1 1339.45 1524.53 109.29 o 7 15 1 882.18 713.17 124.80 o 10 15 1 3.30 39.97 151.37 o 13 15 1 25.15 308.27 163.74 o -31 16 1 181.59 206.43 234.98 o -28 16 1 58.84 0.00 143.90 o -25 16 1 5251.38 6292.35 884.75 o -22 16 1 5196.94 6089.05 441.97 o -19 16 1 2361.56 2613.14 247.97 o -16 16 1 4312.46 5505.84 1319.46 o -13 16 1 6029.02 6361.91 223.15 o -10 16 1 4738.64 4316.21 415.32 o -7 16 1 87.65 199.87 68.80 o -4 16 1 19.45 104.86 190.70 o -1 16 1 2530.64 2639.51 135.15 o 2 16 1 132.77 68.06 76.60 o 5 16 1 6091.20 5900.29 244.48 o 8 16 1 2167.02 2158.33 157.45 o 11 16 1 674.85 701.03 317.49 o 14 16 1 128.76 0.00 150.39 o -33 17 1 519.73 762.46 731.88 o -30 17 1 287.02 343.24 262.42 o -27 17 1 1285.23 1830.58 237.85 o -24 17 1 55.34 25.12 97.00 o -21 17 1 10078.33 12039.34 1669.36 o -18 17 1 8555.34 9413.78 2114.80 o -15 17 1 720.38 757.07 116.95 o -12 17 1 20588.67 21372.41 734.01 o -9 17 1 3582.34 5180.55 2113.76 o -6 17 1 8475.90 9120.74 1698.51 o -3 17 1 820.30 757.29 96.26 o 0 17 1 0.56 0.00 81.14 o 3 17 1 1812.20 1690.95 133.54 o 6 17 1 6764.84 7592.09 439.31 o 9 17 1 20.15 2.73 149.15 o 12 17 1 1420.97 1481.14 226.56 o 15 17 1 291.79 119.17 237.36 o -32 18 1 354.77 0.00 308.55 o -29 18 1 5.41 90.40 256.58 o -26 18 1 1206.56 1007.71 196.33 o -23 18 1 1697.16 1810.51 307.31 o -20 18 1 2325.75 2178.22 427.57 o -17 18 1 71.64 38.27 103.01 o -14 18 1 406.87 315.51 80.99 o -11 18 1 216.20 355.83 123.75 o -8 18 1 7958.19 10336.48 1539.62 o -5 18 1 12.98 0.00 72.70 o -2 18 1 43.81 128.79 82.04 o 1 18 1 12.74 0.00 140.12 o 4 18 1 1431.22 1452.18 120.11 o 7 18 1 17.39 0.00 99.17 o 10 18 1 0.03 184.00 147.75 o 13 18 1 530.77 1115.25 449.28 o 16 18 1 55.03 0.00 284.34 o -34 19 1 0.03 0.00 402.91 o -31 19 1 172.15 452.67 232.46 o -28 19 1 2463.78 2729.72 569.67 o -25 19 1 2257.49 2530.88 424.81 o -22 19 1 2346.83 2241.74 728.85 o -19 19 1 22868.24 27602.57 14065.51 o -16 19 1 4883.45 4877.62 211.23 o -13 19 1 681.47 775.35 103.29 o -10 19 1 6150.31 9372.14 2727.36 o -7 19 1 17.81 0.00 77.93 o -4 19 1 1746.70 1673.34 301.16 o -1 19 1 267.44 317.51 88.69 o 2 19 1 1225.33 1160.40 153.17 o 5 19 1 58.09 0.00 99.27 o 8 19 1 175.24 278.76 133.37 o 11 19 1 1420.37 1323.40 233.71 o 14 19 1 59.67 50.24 249.94 o -33 20 1 0.47 197.04 411.64 o -30 20 1 974.12 1378.45 232.01 o -27 20 1 74.16 0.00 129.36 o -24 20 1 460.58 451.66 139.28 o -21 20 1 716.08 916.52 394.21 o -18 20 1 7801.00 7126.01 319.70 o -15 20 1 109.68 99.66 102.25 o -12 20 1 4220.26 4423.14 260.22 o -9 20 1 562.85 637.26 98.16 o -6 20 1 821.25 1414.01 1029.63 o -3 20 1 591.88 640.76 103.86 o 0 20 1 440.10 453.57 100.70 o 3 20 1 4906.25 5700.87 295.81 o 6 20 1 23.73 195.03 121.26 o 9 20 1 30.24 0.00 147.97 o 12 20 1 89.89 45.20 190.90 o -32 21 1 223.01 304.44 258.91 o -29 21 1 1047.35 1230.68 255.72 o -26 21 1 334.01 105.42 273.58 o -23 21 1 781.33 843.33 401.43 o -20 21 1 1893.35 2118.85 156.47 o -17 21 1 60.56 42.81 92.96 o -14 21 1 1734.94 1701.72 134.37 o -11 21 1 993.79 1560.13 506.07 o -8 21 1 42.06 132.32 128.99 o -5 21 1 134.42 286.46 139.50 o -2 21 1 2359.89 2205.97 354.66 o 1 21 1 1632.18 1398.31 130.26 o 4 21 1 205.99 148.05 125.86 o 7 21 1 153.73 262.59 152.95 o 10 21 1 608.00 614.32 281.84 o -31 22 1 21.37 128.47 188.01 o -28 22 1 12.21 404.82 334.47 o -25 22 1 1524.55 847.48 793.29 o -22 22 1 34.78 161.72 103.45 o -19 22 1 2652.84 2585.81 188.99 o -16 22 1 522.84 508.72 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