#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2102892.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_2102892_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 27.6017 _cell_length_b 27.6017 _cell_length_c 9.4505 _exptl_crystal_F_000 2988.00 _reflns_d_resolution_high 0.8393 _[local]_cod_data_source_file bm5045CN~CF3sup11.hkl _[local]_cod_data_source_block CN~CF3 #BEGIN Tags that were not found in dictionaries: _shelx_title ' s92 in R-3' _shelx_refln_list_code 4 _shelx_f_calc_maximum 557.41 _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 6427.09 7452.43 268.98 o -4 5 0 196.95 402.88 31.07 o -1 5 0 9066.57 7088.45 175.08 o -3 6 0 51101.88 44877.00 1027.45 o 0 6 0 93761.17 85927.57 1670.24 o -5 7 0 29928.88 29818.04 596.75 o -2 7 0 5.23 72.48 31.25 o -7 8 0 9246.57 8983.72 417.39 o -4 8 0 25056.87 23664.70 490.90 o -1 8 0 75.25 60.26 35.81 o -6 9 0 8638.01 7806.73 248.02 o -3 9 0 11112.51 10338.20 341.26 o -8 10 0 17.28 34.42 36.81 o -5 10 0 87524.34 83382.56 1601.11 o -2 10 0 20601.60 21942.55 454.91 o -10 11 0 1068.39 1282.89 66.56 o -7 11 0 1764.29 1590.86 70.83 o -4 11 0 109.60 18.79 18.94 o -1 11 0 5.02 137.86 68.47 o -9 12 0 41606.16 48262.88 847.20 o -6 12 0 4728.72 3857.86 172.11 o -3 12 0 1516.22 1180.41 67.00 o 0 12 0 6229.47 4484.25 163.67 o -11 13 0 271.99 33.47 39.73 o -8 13 0 4435.16 4243.62 156.63 o -5 13 0 18912.52 18296.11 389.35 o -2 13 0 1090.54 1304.59 114.26 o -13 14 0 1324.70 1400.24 78.55 o -10 14 0 8588.02 10319.60 247.36 o -7 14 0 19757.14 20002.04 530.87 o -4 14 0 1750.56 1797.78 110.04 o -1 14 0 1731.31 1764.73 125.80 o -12 15 0 3213.30 2797.43 116.99 o -9 15 0 2704.96 2440.20 99.98 o -6 15 0 203.97 37.30 21.93 o -3 15 0 31.02 127.08 64.86 o 0 15 0 1146.21 1217.83 65.60 o -14 16 0 27713.43 29326.20 650.53 o -11 16 0 3625.65 3679.98 151.68 o -8 16 0 21705.18 23904.07 571.02 o -5 16 0 840.36 864.73 115.07 o -2 16 0 7144.40 7283.92 194.00 o -16 17 0 10339.25 10743.01 276.22 o -13 17 0 3489.48 4040.88 145.54 o -10 17 0 8175.40 8240.45 228.10 o -7 17 0 236.00 426.13 87.22 o -4 17 0 5369.54 4952.25 161.39 o -1 17 0 120.75 153.48 54.70 o -15 18 0 1409.56 1511.44 95.68 o -12 18 0 870.33 1038.96 85.98 o -9 18 0 1.65 329.80 96.63 o -6 18 0 3503.36 3971.02 149.39 o -3 18 0 433.21 459.32 53.42 o 0 18 0 1244.07 1473.92 141.02 o -17 19 0 1566.24 1879.47 131.82 o -14 19 0 10534.25 9067.31 273.16 o -11 19 0 5196.90 5891.49 223.00 o -8 19 0 7486.62 5767.20 346.48 o -5 19 0 5106.34 5899.62 286.78 o -2 19 0 92.52 145.11 48.75 o -19 20 0 257.75 265.74 89.36 o -16 20 0 179.85 531.51 73.66 o -13 20 0 3015.12 3123.66 165.81 o -10 20 0 1809.66 3170.56 144.26 o -7 20 0 29713.63 28578.70 711.26 o -4 20 0 183.79 184.80 79.64 o -1 20 0 609.07 496.25 127.60 o -18 21 0 3016.82 1900.50 136.94 o -15 21 0 3501.44 4256.53 202.30 o -12 21 0 1536.62 1901.74 122.52 o -9 21 0 7824.30 9711.90 281.92 o -6 21 0 434.62 386.52 116.68 o -3 21 0 0.17 0.00 42.41 o 0 21 0 20863.62 22219.03 1033.86 o -20 22 0 3759.44 4550.78 279.89 o -17 22 0 1296.67 1681.68 122.20 o -14 22 0 176.78 205.67 59.36 o -11 22 0 4454.74 3246.34 202.55 o -8 22 0 1115.44 943.04 86.26 o -5 22 0 9030.47 9277.27 344.76 o -2 22 0 1046.26 621.37 73.45 o -22 23 0 9126.57 8644.69 539.20 o -19 23 0 317.13 146.16 66.17 o -16 23 0 8244.88 8032.58 314.67 o -13 23 0 1093.33 1389.21 83.24 o -10 23 0 12063.10 11189.01 428.84 o -7 23 0 7845.76 8253.06 331.88 o -4 23 0 10103.37 11767.92 480.29 o -1 23 0 1795.82 1404.54 201.85 o -21 24 0 19247.95 19304.31 720.02 o -18 24 0 152.18 191.30 72.57 o -15 24 0 1070.18 751.04 91.59 o -12 24 0 2292.26 3449.38 259.32 o -9 24 0 220.10 233.32 104.95 o -6 24 0 4290.93 3691.85 209.95 o -3 24 0 13492.50 12002.02 517.23 o 0 24 0 2916.12 2924.69 195.25 o -23 25 0 2.36 47.20 109.79 o -20 25 0 39.58 72.77 86.04 o -17 25 0 12875.22 12423.65 555.99 o -14 25 0 2589.21 2466.70 148.34 o -11 25 0 159.95 243.16 67.18 o -8 25 0 27.66 33.90 87.37 o -5 25 0 191.00 378.25 83.52 o -2 25 0 153.62 184.63 74.52 o -25 26 0 163.51 262.15 74.54 o -22 26 0 1023.19 1414.16 88.77 o -19 26 0 113.96 54.70 97.03 o -16 26 0 4398.38 4422.83 282.90 o -13 26 0 456.02 715.35 135.62 o -10 26 0 1433.64 1427.44 119.15 o -7 26 0 414.76 288.63 75.51 o -4 26 0 663.28 625.21 78.70 o -1 26 0 2799.62 2461.89 167.75 o -24 27 0 3232.21 3410.99 256.11 o -21 27 0 4289.84 5048.33 259.33 o -18 27 0 1376.64 1589.01 331.92 o -15 27 0 39.61 26.22 35.41 o -12 27 0 9358.76 9786.36 403.15 o -9 27 0 381.99 488.19 86.29 o -6 27 0 175.08 234.23 101.58 o -3 27 0 6997.30 6980.42 619.58 o 0 27 0 4596.19 3487.38 964.16 o -26 28 0 9156.21 7295.66 2140.41 o -23 28 0 14698.99 15808.25 604.62 o -20 28 0 904.18 1484.43 146.33 o -17 28 0 556.92 1009.15 116.99 o -14 28 0 14671.42 15006.71 713.22 o -11 28 0 7978.61 7867.55 357.93 o -8 28 0 6772.44 7227.87 389.32 o -5 28 0 2555.73 2609.26 234.94 o -2 28 0 3428.21 3116.69 552.47 o -25 29 0 1688.03 1678.13 267.22 o -22 29 0 111.83 171.20 74.72 o -19 29 0 36.60 0.00 52.56 o -16 29 0 383.81 829.06 122.31 o -13 29 0 3193.77 3325.17 206.26 o -10 29 0 17.54 0.00 71.60 o -7 29 0 442.21 616.32 128.67 o -4 29 0 4282.64 3533.91 375.58 o -24 30 0 13.66 0.00 129.19 o -21 30 0 901.28 670.57 151.49 o -18 30 0 22.01 67.77 139.94 o -15 30 0 289.50 711.62 100.57 o -12 30 0 273.37 257.83 93.19 o -9 30 0 2854.59 2065.14 195.44 o -6 30 0 846.51 1396.08 439.65 o -23 31 0 15.73 85.06 168.60 o -20 31 0 1234.67 1580.77 320.42 o -17 31 0 645.83 280.21 75.45 o -14 31 0 2781.44 2649.90 195.64 o -11 31 0 96.64 100.17 83.40 o -8 31 0 140.36 252.46 118.83 o -22 32 0 1736.46 1604.86 346.34 o -19 32 0 344.74 531.70 238.72 o -16 32 0 46.68 70.62 103.51 o -13 32 0 785.79 1086.94 268.29 o -10 32 0 1011.16 1285.33 188.07 o -3 2 1 34173.73 28587.82 737.27 o -5 3 1 268715.00 241102.34 8672.80 o -2 3 1 5.86 74.50 16.61 o 1 3 1 82304.68 77021.38 1805.69 o -7 4 1 3394.98 3896.95 138.04 o -4 4 1 2656.20 2637.40 81.15 o -1 4 1 101.42 54.63 13.89 o 2 4 1 33640.01 31531.63 683.09 o -9 5 1 19136.68 17272.95 389.92 o -6 5 1 59678.70 58782.93 1184.65 o -3 5 1 179144.05 156241.25 3315.98 o 0 5 1 124551.63 114219.96 2930.13 o 3 5 1 15764.34 15107.15 320.75 o -11 6 1 29266.96 33428.88 712.64 o -8 6 1 215.89 502.49 32.00 o -5 6 1 29307.11 27934.14 560.42 o -2 6 1 5662.71 4812.52 109.58 o 1 6 1 2690.08 2827.48 82.85 o 4 6 1 274.29 495.30 71.38 o -13 7 1 4998.38 4644.28 138.62 o -10 7 1 4820.32 3744.06 185.99 o -7 7 1 21795.11 19470.98 389.00 o -4 7 1 47756.07 45461.45 936.32 o -1 7 1 1578.07 2443.91 65.95 o 2 7 1 65489.88 68899.58 1316.93 o 5 7 1 3.22 49.77 38.67 o -15 8 1 684.02 874.12 58.48 o -12 8 1 7025.44 7445.21 164.82 o -9 8 1 191.37 279.83 36.77 o -6 8 1 103403.61 99962.96 2001.41 o -3 8 1 7784.31 7568.57 169.40 o 0 8 1 6805.37 8177.72 235.07 o 3 8 1 70477.02 65147.72 1147.12 o 6 8 1 15108.22 13786.04 376.97 o -17 9 1 69.58 95.07 40.13 o -14 9 1 12060.58 11729.40 242.04 o -11 9 1 29366.09 29298.17 616.53 o -8 9 1 63.95 228.67 33.41 o -5 9 1 306.52 427.74 46.28 o -2 9 1 5112.97 4863.32 131.01 o 1 9 1 121.12 372.55 54.08 o 4 9 1 43770.16 52091.29 933.03 o 7 9 1 13800.40 14180.43 370.98 o -19 10 1 1496.53 1823.09 91.91 o -16 10 1 2209.27 2969.59 84.89 o -13 10 1 660.73 600.08 56.80 o -10 10 1 526.64 881.01 44.91 o -7 10 1 12892.39 14117.66 263.41 o -4 10 1 457.67 169.78 37.86 o -1 10 1 13024.58 10140.97 250.31 o 2 10 1 3420.88 3959.44 207.58 o 5 10 1 5443.56 7385.48 204.49 o 8 10 1 12287.98 12871.72 354.53 o -21 11 1 4052.28 4458.45 170.63 o -18 11 1 585.18 876.02 77.88 o -15 11 1 9192.52 10497.24 384.25 o -12 11 1 11246.88 11478.38 273.54 o -9 11 1 2505.22 3115.81 169.86 o -6 11 1 2467.44 2951.10 88.03 o -3 11 1 2804.02 3679.82 117.52 o 0 11 1 12722.92 11847.25 294.08 o 3 11 1 851.17 1299.81 74.47 o 6 11 1 20057.81 22288.77 844.27 o 9 11 1 1914.99 1877.50 101.10 o -23 12 1 1297.40 1275.15 89.02 o -20 12 1 69.81 95.80 50.71 o -17 12 1 1768.00 1341.50 115.29 o -14 12 1 4459.71 3514.80 122.09 o -11 12 1 7681.68 7849.64 179.48 o -8 12 1 25069.16 26380.53 560.35 o -5 12 1 102.31 130.41 47.26 o -2 12 1 888.02 1171.85 67.20 o 1 12 1 25.19 158.61 64.01 o 4 12 1 1778.10 3124.98 132.37 o 7 12 1 2475.57 2415.34 152.85 o 10 12 1 1216.20 1200.20 80.68 o -25 13 1 18362.69 19404.14 701.32 o -22 13 1 8427.56 9107.74 429.34 o -19 13 1 90.74 215.74 56.51 o -16 13 1 2122.22 2163.99 194.02 o -13 13 1 2071.41 2222.06 107.11 o -10 13 1 35861.55 34895.93 642.05 o -7 13 1 21796.14 20724.40 358.85 o -4 13 1 29277.79 26285.11 548.68 o -1 13 1 4210.86 3929.85 156.35 o 2 13 1 7659.51 8909.70 349.72 o 5 13 1 7418.17 7856.39 236.30 o 8 13 1 2017.71 2458.61 223.94 o 11 13 1 946.77 1373.25 91.39 o -27 14 1 2154.87 2100.15 146.67 o -24 14 1 0.18 16.65 49.53 o -21 14 1 14635.25 14589.15 474.41 o -18 14 1 4.76 103.26 96.96 o -15 14 1 18.87 64.01 37.19 o -12 14 1 2083.81 1504.58 139.54 o -9 14 1 2.61 253.05 44.93 o -6 14 1 7281.83 6492.64 164.72 o -3 14 1 9729.68 13291.33 362.69 o 0 14 1 5387.74 5987.76 272.88 o 3 14 1 10342.85 12578.52 332.27 o 6 14 1 294.18 475.73 67.93 o 9 14 1 2191.39 2280.40 138.29 o 12 14 1 5122.69 5607.59 226.17 o -29 15 1 2641.53 3003.34 179.54 o -26 15 1 497.72 734.67 148.38 o -23 15 1 7375.53 8988.96 314.02 o -20 15 1 8914.96 9176.32 312.65 o -17 15 1 390.06 483.60 179.57 o -14 15 1 3240.96 3122.36 151.02 o -11 15 1 14365.75 15868.44 344.78 o -8 15 1 13797.25 14694.21 326.46 o -5 15 1 897.51 1414.93 98.44 o -2 15 1 35506.63 34285.02 725.17 o 1 15 1 599.38 238.06 105.55 o 4 15 1 630.75 653.66 83.28 o 7 15 1 365.65 246.86 95.09 o 10 15 1 8181.27 7396.63 352.83 o 13 15 1 210.81 166.05 91.62 o -31 16 1 6205.51 6625.46 475.42 o -28 16 1 828.58 709.89 107.68 o -25 16 1 2285.89 2806.50 176.81 o -22 16 1 7739.95 7554.68 307.92 o -19 16 1 8449.26 8959.89 254.42 o -16 16 1 14111.35 14017.43 359.28 o -13 16 1 8220.90 9425.07 233.01 o -10 16 1 475.77 698.97 87.79 o -7 16 1 5464.75 5648.67 301.39 o -4 16 1 1051.26 1770.13 86.78 o -1 16 1 20587.82 22931.93 521.13 o 2 16 1 274.38 120.05 50.61 o 5 16 1 8429.86 7072.71 269.25 o 8 16 1 3043.40 2892.59 201.41 o 11 16 1 3044.80 2466.46 202.77 o 14 16 1 1670.33 1708.59 138.18 o -30 17 1 512.51 947.78 115.20 o -27 17 1 6231.30 8057.59 390.94 o -24 17 1 2127.62 2477.79 165.55 o -21 17 1 20738.69 20677.01 714.48 o -18 17 1 17849.13 18271.96 591.08 o -15 17 1 5144.59 5584.84 235.21 o -12 17 1 51742.73 51357.61 1277.61 o -9 17 1 3512.30 3346.71 177.69 o -6 17 1 9011.57 7241.65 202.76 o -3 17 1 2077.78 1845.66 101.28 o 0 17 1 6.49 47.09 75.56 o 3 17 1 4519.51 3618.66 211.15 o 6 17 1 10062.54 10889.66 435.67 o 9 17 1 9525.50 10069.97 450.11 o 12 17 1 524.98 724.16 77.36 o 15 17 1 4234.73 2913.20 249.05 o -32 18 1 912.48 752.24 186.00 o -29 18 1 731.42 751.08 129.73 o -26 18 1 6957.48 6425.53 329.32 o -23 18 1 3703.67 3860.84 188.18 o -20 18 1 364.24 242.24 69.88 o -17 18 1 1536.65 1643.86 95.68 o -14 18 1 294.24 419.32 63.96 o -11 18 1 266.20 294.28 50.73 o -8 18 1 10589.80 11785.96 328.63 o -5 18 1 636.47 432.53 66.68 o -2 18 1 2727.78 2445.38 177.52 o 1 18 1 2902.75 3114.67 241.57 o 4 18 1 478.81 288.28 88.79 o 7 18 1 0.28 0.00 107.74 o 10 18 1 1415.43 2107.89 137.47 o 13 18 1 1585.14 2101.80 373.47 o -31 19 1 886.11 829.23 182.54 o -28 19 1 5250.79 5049.59 240.15 o -25 19 1 3247.66 2829.22 161.98 o -22 19 1 21.89 82.55 48.38 o -19 19 1 50846.31 50286.78 1724.93 o -16 19 1 10274.44 9942.45 422.32 o -13 19 1 3256.29 3381.06 146.83 o -10 19 1 6374.84 7664.07 271.04 o -7 19 1 1944.63 1585.19 100.60 o -4 19 1 21.89 34.48 42.00 o -1 19 1 4327.02 3761.01 174.54 o 2 19 1 108.41 18.06 58.63 o 5 19 1 1.90 29.30 62.02 o 8 19 1 3280.06 3499.21 230.46 o 11 19 1 1126.02 665.12 92.16 o -30 20 1 2484.96 2594.23 222.22 o -27 20 1 222.11 201.93 107.78 o -24 20 1 67.71 140.51 64.58 o -21 20 1 9409.42 9030.11 377.40 o -18 20 1 5995.89 5773.53 183.55 o -15 20 1 868.41 1033.08 226.11 o -12 20 1 2008.20 1867.19 96.94 o -9 20 1 4502.41 5640.51 386.75 o -6 20 1 1279.56 974.44 83.01 o -3 20 1 1557.45 1203.52 89.58 o 0 20 1 2114.94 1951.54 114.26 o 3 20 1 8480.60 9146.01 378.77 o 6 20 1 1017.88 678.02 142.78 o 9 20 1 620.90 423.05 67.77 o 12 20 1 1214.82 840.84 283.23 o -32 21 1 1886.83 2266.04 265.55 o -29 21 1 2066.84 2384.89 168.76 o -26 21 1 315.67 308.25 84.36 o -23 21 1 851.39 610.64 133.47 o -20 21 1 424.07 325.21 47.05 o -17 21 1 727.63 781.74 72.26 o -14 21 1 6640.62 7252.57 350.32 o -11 21 1 6106.79 5477.02 237.33 o -8 21 1 4050.69 4683.88 233.24 o -5 21 1 7.76 188.58 67.74 o -2 21 1 1471.99 1245.51 130.11 o 1 21 1 440.28 696.68 122.24 o 4 21 1 1754.68 1165.53 92.72 o 7 21 1 4105.15 4652.66 295.28 o 10 21 1 54.76 0.00 215.55 o -31 22 1 348.66 511.63 139.35 o -28 22 1 1.67 75.93 96.90 o -25 22 1 6386.11 6455.78 328.08 o -22 22 1 52.49 155.83 69.02 o -19 22 1 2465.19 3050.19 161.25 o -16 22 1 8.32 145.19 48.37 o -13 22 1 18456.06 19978.00 747.17 o -10 22 1 2323.25 1883.98 152.95 o -7 22 1 716.88 1083.04 86.72 o -4 22 1 5578.84 5962.50 289.84 o -1 22 1 1339.98 1448.63 187.94 o 2 22 1 751.70 741.95 85.23 o 5 22 1 2468.17 3045.72 172.56 o 8 22 1 1856.66 1880.77 339.02 o -30 23 1 855.98 484.27 212.80 o -27 23 1 25.17 27.91 79.74 o -24 23 1 2660.47 2582.07 226.16 o -21 23 1 4835.22 5847.36 239.08 o -18 23 1 92.89 184.92 58.28 o -15 23 1 71.25 88.10 48.82 o -12 23 1 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