#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/29/2102906.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_2102906_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 26.5773 _cell_length_b 26.5773 _cell_length_c 9.3206 _exptl_crystal_F_000 2772.00 _reflns_d_resolution_high 0.8108 _[local]_cod_data_source_file bm5045Cl~Clsup27.hkl _[local]_cod_data_source_block Cl~Cl #BEGIN Tags that were not found in dictionaries: _shelx_title ' s92 in R-3' _shelx_refln_list_code 4 _shelx_f_calc_maximum 463.09 _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 2032.32 1727.22 72.09 o -1 5 0 1741.90 1612.28 108.73 o 0 6 0 81293.83 73578.06 2581.24 o -5 7 0 1.84 0.00 33.89 o -2 7 0 9813.23 9762.33 282.13 o -7 8 0 7774.50 7687.20 223.35 o -4 8 0 104924.30 97393.74 2257.27 o -1 8 0 1309.64 1401.68 76.30 o -6 9 0 1301.00 1108.36 152.14 o -3 9 0 40774.93 37767.66 746.97 o 0 9 0 16642.24 15546.78 435.59 o -8 10 0 11580.66 11146.89 359.64 o -5 10 0 69780.21 67574.41 1411.75 o -2 10 0 965.10 1339.29 66.31 o -10 11 0 1086.69 1294.56 91.64 o -7 11 0 19808.94 20316.47 2715.75 o -4 11 0 5261.94 4580.78 139.83 o -1 11 0 381.53 195.06 38.52 o -9 12 0 2166.32 1857.56 90.76 o -6 12 0 2247.50 2451.43 149.46 o -3 12 0 28182.77 30588.74 571.83 o 0 12 0 14744.82 15189.13 1986.09 o -11 13 0 35979.24 33545.18 935.64 o -8 13 0 328.58 473.70 62.61 o -5 13 0 3444.15 3108.42 110.20 o -2 13 0 1966.13 2214.66 136.99 o -13 14 0 17706.47 16507.32 511.36 o -10 14 0 29321.28 28546.17 881.04 o -7 14 0 21019.52 21665.13 946.83 o -4 14 0 18540.53 22370.56 433.32 o -1 14 0 21011.41 21500.80 1332.05 o -12 15 0 14634.91 13908.83 429.42 o -9 15 0 7924.50 9781.33 1890.32 o -6 15 0 8464.13 7219.39 161.22 o -3 15 0 422.04 365.95 46.61 o 0 15 0 3890.81 3977.52 134.97 o -14 16 0 305.17 367.52 57.11 o -11 16 0 3899.94 4291.09 302.88 o -8 16 0 5469.97 5000.48 317.54 o -5 16 0 1.24 66.17 37.43 o -2 16 0 601.95 848.70 66.74 o -16 17 0 6959.80 7403.69 325.31 o -13 17 0 2.43 52.88 86.98 o -10 17 0 38693.11 48422.14 11000.97 o -7 17 0 22130.65 23368.05 584.52 o -4 17 0 50166.26 53798.71 1068.80 o -1 17 0 52920.52 57806.38 3976.76 o -15 18 0 1808.23 1630.15 118.50 o -12 18 0 1018.44 858.38 70.19 o -9 18 0 15074.85 16895.45 1374.16 o -6 18 0 1117.47 1344.34 124.29 o -3 18 0 2882.01 2714.37 108.64 o 0 18 0 8664.63 10029.44 370.89 o -17 19 0 522.41 550.26 60.69 o -14 19 0 12019.45 12028.47 436.05 o -11 19 0 6925.48 8025.93 2317.88 o -8 19 0 3814.65 4569.02 323.08 o -5 19 0 3076.28 2860.64 106.71 o -2 19 0 7914.27 8674.91 713.54 o -19 20 0 8426.46 7975.52 521.80 o -16 20 0 11133.65 10775.10 661.69 o -13 20 0 32888.51 32457.91 944.79 o -10 20 0 503.64 664.03 64.96 o -7 20 0 59.70 170.32 61.94 o -4 20 0 379.55 293.67 55.26 o -1 20 0 6889.64 6888.32 530.40 o -18 21 0 23101.61 22298.37 878.47 o -15 21 0 69.03 52.57 42.46 o -12 21 0 17558.83 23291.26 10873.01 o -9 21 0 9103.82 9971.26 611.98 o -6 21 0 2345.27 2748.13 146.71 o -3 21 0 14046.73 14852.39 550.79 o 0 21 0 12623.73 12498.68 468.88 o -20 22 0 4645.19 4191.96 475.63 o -17 22 0 30.51 76.63 68.34 o -14 22 0 42075.96 41550.35 1869.17 o -11 22 0 4752.35 5481.36 891.45 o -8 22 0 898.51 964.71 107.63 o -5 22 0 11591.80 11320.22 480.30 o -2 22 0 8990.43 9093.03 331.02 o -22 23 0 237.39 335.09 61.09 o -19 23 0 153.53 144.24 243.86 o -16 23 0 2083.36 1781.97 155.33 o -13 23 0 964.51 1251.04 1161.08 o -10 23 0 2258.30 2445.44 375.89 o -7 23 0 2413.16 2918.79 196.78 o -4 23 0 1410.13 1506.70 110.77 o -1 23 0 14459.02 14189.11 629.52 o -21 24 0 15571.32 11901.52 2979.98 o -18 24 0 20677.70 20677.23 984.76 o -15 24 0 35.29 124.46 66.75 o -12 24 0 198.67 432.02 69.60 o -9 24 0 4335.72 4871.05 277.60 o -6 24 0 10326.72 10833.75 973.89 o -3 24 0 15585.16 15139.41 700.05 o 0 24 0 1190.23 992.50 124.84 o -23 25 0 4303.70 3088.46 836.04 o -20 25 0 125.40 128.16 64.55 o -17 25 0 6832.55 7638.81 458.21 o -14 25 0 3356.70 3487.34 179.12 o -11 25 0 5949.80 6959.62 1390.16 o -8 25 0 39.28 175.63 88.07 o -5 25 0 978.46 1099.88 183.83 o -2 25 0 2650.85 2658.85 201.28 o -25 26 0 1174.16 1187.21 202.70 o -22 26 0 17084.38 15027.41 3551.66 o -19 26 0 4879.21 5277.69 348.72 o -16 26 0 5287.02 4989.73 326.18 o -13 26 0 304.87 706.10 552.96 o -10 26 0 34671.75 42135.41 4953.32 o -7 26 0 6343.40 7141.03 491.68 o -4 26 0 526.58 625.19 80.35 o -1 26 0 367.18 257.58 139.79 o -24 27 0 238.01 98.11 67.67 o -21 27 0 4939.49 5003.83 424.04 o -18 27 0 2.16 90.71 54.39 o -15 27 0 416.58 463.01 70.76 o -12 27 0 4207.70 5452.91 2194.75 o -9 27 0 3399.26 4368.34 301.89 o -6 27 0 33.57 126.75 205.03 o -3 27 0 3090.19 2614.40 241.33 o 0 27 0 2312.51 2382.61 857.40 o -26 28 0 159.72 56.24 40.38 o -23 28 0 1185.33 463.83 336.59 o -20 28 0 2.69 35.39 48.27 o -17 28 0 9264.26 8924.07 542.23 o -14 28 0 474.44 267.16 93.20 o -11 28 0 1755.67 1756.18 202.75 o -8 28 0 1859.30 1904.06 242.31 o -5 28 0 902.42 1270.56 173.96 o -2 28 0 2110.99 1721.06 481.51 o -25 29 0 67.88 17.50 52.81 o -22 29 0 17.77 0.00 104.07 o -19 29 0 3942.49 4131.02 363.46 o -16 29 0 4194.31 3892.45 453.55 o -13 29 0 1901.90 1953.99 245.41 o -10 29 0 80.06 18.64 77.66 o -7 29 0 509.23 587.13 121.15 o -4 29 0 757.32 540.53 108.73 o -24 30 0 2059.55 564.35 785.95 o -21 30 0 5700.79 5259.40 681.88 o -18 30 0 6989.01 8006.56 533.73 o -15 30 0 5598.57 7138.75 748.67 o -12 30 0 201.99 478.40 136.69 o -9 30 0 793.34 1105.92 161.54 o -6 30 0 2426.51 2336.09 298.22 o -23 31 0 11.37 6.99 23.30 o -20 31 0 1934.56 2028.55 319.97 o -17 31 0 341.32 161.54 80.77 o -14 31 0 21.69 146.01 124.26 o -11 31 0 518.84 534.32 155.33 o -8 31 0 13.40 74.56 118.05 o -22 32 0 70.51 105.62 130.47 o -19 32 0 65.56 37.28 71.45 o -16 32 0 3759.20 3858.28 621.30 o -13 32 0 1766.35 2320.56 304.44 o -10 32 0 639.25 509.47 152.22 o -3 2 1 553.26 310.95 30.82 o -5 3 1 82696.97 77398.55 4172.04 o -2 3 1 18556.04 18067.02 647.58 o 1 3 1 5.28 0.00 18.64 o -7 4 1 28771.72 27793.87 714.29 o 2 4 1 820.09 873.65 130.16 o -9 5 1 25171.19 24260.89 595.37 o -6 5 1 33786.24 31630.96 877.11 o 3 5 1 68252.22 64114.23 1536.41 o -11 6 1 691.71 921.70 70.40 o -8 6 1 138287.92 128754.71 3270.75 o -5 6 1 9415.58 8595.72 296.91 o -2 6 1 42837.88 40296.89 1351.86 o 1 6 1 2126.28 1379.35 58.99 o 4 6 1 2162.17 2683.29 78.26 o -13 7 1 98.09 82.14 28.32 o -10 7 1 14937.58 13953.16 304.27 o -7 7 1 7021.05 6796.68 253.00 o -4 7 1 280.93 185.13 51.59 o -1 7 1 2524.35 2637.04 133.35 o 2 7 1 508.74 598.95 55.79 o 5 7 1 19969.36 20298.22 939.50 o -15 8 1 6651.67 6762.54 155.14 o -12 8 1 45269.96 43631.04 990.53 o -9 8 1 130.65 233.40 30.13 o -6 8 1 26346.20 25938.18 831.02 o -3 8 1 27688.78 26165.07 1304.56 o 0 8 1 70921.19 65942.31 2073.33 o 3 8 1 16366.42 17992.26 1423.27 o 6 8 1 1790.44 1535.89 66.22 o -17 9 1 10215.74 10508.20 384.88 o -14 9 1 15982.70 14824.25 393.20 o -11 9 1 52555.55 50142.79 1172.18 o -8 9 1 15925.63 14814.62 387.25 o -5 9 1 6484.56 7841.48 2705.67 o -2 9 1 137996.27 138755.61 4339.92 o 1 9 1 141.32 117.33 58.41 o 4 9 1 27997.98 30685.67 2264.64 o 7 9 1 1542.52 951.34 134.90 o -19 10 1 21726.94 21997.19 1089.54 o -16 10 1 863.13 730.26 50.24 o -13 10 1 64335.75 64391.52 1346.51 o -10 10 1 14888.44 15120.54 460.35 o -7 10 1 69.28 0.00 31.02 o -4 10 1 2056.37 2347.77 107.46 o -1 10 1 19587.33 21186.06 2763.29 o 2 10 1 16070.40 17188.03 4479.60 o 5 10 1 4703.96 4998.60 616.58 o 8 10 1 8031.26 8782.50 607.83 o -21 11 1 125.45 75.31 82.56 o -18 11 1 210.53 145.72 43.48 o -15 11 1 6909.34 6722.72 305.27 o -12 11 1 163.84 356.48 70.84 o -9 11 1 419.72 569.75 67.14 o -6 11 1 58039.20 71545.73 21189.39 o -3 11 1 43435.53 44757.73 1254.09 o 0 11 1 1517.65 1379.25 209.69 o 3 11 1 58017.19 93037.58 27177.65 o 6 11 1 7383.96 7683.09 919.82 o 9 11 1 16109.76 17342.30 1542.46 o -23 12 1 1411.99 1639.71 150.23 o -20 12 1 7516.59 7964.55 270.24 o -17 12 1 30303.34 31135.09 719.78 o -14 12 1 7086.02 7561.21 465.69 o -11 12 1 16173.01 17149.04 416.93 o -8 12 1 719.32 940.46 75.57 o -5 12 1 7446.71 7110.38 462.66 o -2 12 1 1.14 0.00 37.48 o 1 12 1 560.59 364.37 38.50 o 4 12 1 5119.70 6168.61 2129.78 o 7 12 1 8734.89 9315.80 1618.04 o 10 12 1 2797.47 2907.16 313.99 o -25 13 1 11635.58 13479.00 2618.78 o -22 13 1 48864.71 50541.18 1950.47 o -19 13 1 18825.48 19541.73 539.70 o -16 13 1 2246.60 2727.38 118.59 o -13 13 1 1853.49 1692.30 152.13 o -10 13 1 3354.69 3280.73 189.50 o -7 13 1 30.29 61.55 73.82 o -4 13 1 5347.72 5824.07 192.83 o -1 13 1 18767.77 21340.80 3074.34 o 2 13 1 9954.60 10489.69 314.75 o 5 13 1 7216.34 9553.83 4348.91 o 8 13 1 12341.32 14477.81 3544.25 o 11 13 1 9683.80 10474.71 1741.83 o -27 14 1 950.18 1345.77 144.42 o -24 14 1 22248.25 23526.65 1093.61 o -21 14 1 5856.67 5387.17 205.04 o -18 14 1 978.80 882.24 73.22 o -15 14 1 4833.96 4797.06 154.64 o -12 14 1 73696.27 72821.77 2103.82 o -9 14 1 5344.41 5425.36 288.90 o -6 14 1 100401.60 110016.05 9461.43 o -3 14 1 314.86 426.77 49.96 o 0 14 1 39.72 77.07 33.41 o 3 14 1 4483.83 3988.44 176.47 o 6 14 1 89.18 316.31 305.93 o 9 14 1 5889.17 7196.84 2434.38 o 12 14 1 669.21 757.56 88.70 o -29 15 1 5842.51 5548.22 664.79 o -26 15 1 3435.46 3305.17 227.66 o -23 15 1 222.80 326.28 65.24 o -20 15 1 2583.24 2519.80 132.43 o -17 15 1 2872.70 3522.70 232.09 o -14 15 1 6925.76 6628.81 196.30 o -11 15 1 2401.88 2732.78 131.80 o -8 15 1 4220.57 5608.91 1923.91 o -5 15 1 1045.33 1309.33 99.90 o -2 15 1 17214.66 19109.32 2207.90 o 1 15 1 1266.54 1309.42 88.48 o 4 15 1 17534.17 17738.09 478.01 o 7 15 1 2085.87 1800.48 184.84 o 10 15 1 375.37 356.54 92.09 o 13 15 1 7036.94 10424.66 7255.24 o -31 16 1 2287.46 2286.39 279.59 o -28 16 1 195.40 167.18 96.30 o -25 16 1 4006.71 4410.17 218.65 o -22 16 1 2926.63 3557.71 142.48 o -19 16 1 4342.68 4049.16 136.67 o -16 16 1 15547.48 16254.78 581.74 o -13 16 1 2533.89 1942.81 177.07 o -10 16 1 17815.93 16844.04 504.72 o -7 16 1 832.38 879.70 175.86 o -4 16 1 45176.19 45453.98 978.55 o -1 16 1 287.08 358.76 50.63 o 2 16 1 1925.04 2004.75 129.83 o 5 16 1 3.50 75.59 44.46 o 8 16 1 31101.17 31466.89 1643.65 o 11 16 1 7428.43 7683.87 543.64 o 14 16 1 2185.46 1826.62 254.73 o -30 17 1 6177.36 7107.68 400.74 o -27 17 1 303.40 458.80 91.73 o -24 17 1 4.75 37.59 51.90 o -21 17 1 378.05 312.14 59.69 o -18 17 1 674.24 830.87 138.72 o -15 17 1 2486.18 2670.14 219.01 o -12 17 1 3227.70 3214.35 312.20 o -9 17 1 11924.51 16569.94 6029.71 o -6 17 1 44778.63 51655.71 3410.94 o -3 17 1 1200.06 1068.16 365.01 o 0 17 1 5090.19 5589.04 711.81 o 3 17 1 4775.90 4661.36 222.56 o 6 17 1 9712.23 9036.34 382.12 o 9 17 1 935.83 896.35 103.01 o 12 17 1 285.73 190.88 67.92 o 15 17 1 827.02 674.11 142.90 o -32 18 1 1594.79 1795.56 208.14 o -29 18 1 414.38 276.48 80.77 o -26 18 1 825.38 855.00 191.05 o -23 18 1 1745.96 2006.60 149.42 o -20 18 1 21094.23 21482.47 737.82 o -17 18 1 43706.27 42821.38 1087.31 o -14 18 1 4.67 0.00 59.02 o -11 18 1 1059.83 993.21 85.33 o -8 18 1 30629.32 37857.84 4940.69 o -5 18 1 5847.17 6383.22 240.35 o -2 18 1 1462.29 1368.37 151.21 o 1 18 1 139.26 118.57 65.04 o 4 18 1 16082.95 16398.80 963.02 o 7 18 1 5112.33 4951.92 244.15 o 10 18 1 7.33 0.00 43.67 o 13 18 1 199.90 295.83 121.15 o -31 19 1 4228.02 4395.70 503.25 o -28 19 1 12.23 0.00 268.71 o -25 19 1 0.02 1.94 55.63 o -22 19 1 5102.60 5121.12 216.52 o -19 19 1 4351.30 4458.58 218.75 o -16 19 1 9109.36 8925.57 289.93 o -13 19 1 1535.94 1531.46 237.65 o -10 19 1 109.73 140.86 50.63 o -7 19 1 1461.00 1441.88 152.56 o -4 19 1 8076.19 8038.85 256.96 o -1 19 1 987.93 1202.74 87.83 o 2 19 1 19724.57 19991.77 1674.23 o 5 19 1 112.44 46.85 80.77 o 8 19 1 5525.22 5513.67 410.06 o 11 19 1 1874.46 1851.88 161.17 o -30 20 1 1898.81 2625.00 298.22 o -27 20 1 96.53 10.95 60.30 o -24 20 1 2007.70 2251.60 138.32 o -21 20 1 7508.63 7003.44 300.93 o -18 20 1 42016.13 37767.92 4158.45 o -15 20 1 1788.07 1894.52 143.57 o -12 20 1 12201.71 12346.63 474.46 o -9 20 1 4317.15 4327.88 1063.98 o -6 20 1 660.96 503.76 68.96 o -3 20 1 3402.44 3490.40 340.90 o 0 20 1 1.56 170.40 48.01 o 3 20 1 28.14 118.65 39.77 o 6 20 1 126.29 113.17 62.13 o 9 20 1 7891.84 7902.15 582.81 o 12 20 1 4117.57 3885.23 384.78 o -32 21 1 1790.00 1953.99 208.14 o -29 21 1 618.61 900.89 149.11 o -26 21 1 8570.03 8397.19 375.89 o -23 21 1 4282.49 3915.84 205.21 o -20 21 1 7680.60 6639.69 537.18 o -17 21 1 9809.44 9524.73 470.98 o -14 21 1 1486.12 1535.68 146.01 o -11 21 1 102.30 133.57 136.92 o -8 21 1 303.44 320.48 66.31 o -5 21 1 8234.02 9219.88 405.24 o -2 21 1 1686.82 1444.96 103.13 o 1 21 1 2248.36 2010.56 107.95 o 4 21 1 19202.57 11210.92 4541.27 o 7 21 1 690.42 655.47 136.69 o 10 21 1 496.13 190.37 251.63 o -31 22 1 2759.99 3171.74 503.25 o -28 22 1 370.05 391.28 86.98 o -25 22 1 219.69 199.40 55.84 o -22 22 1 7639.62 7312.68 544.04 o -19 22 1 2249.46 1542.56 353.25 o -16 22 1 4578.94 4538.07 215.68 o -13 22 1 13261.26 12495.51 443.99 o -10 22 1 1016.23 1603.67 778.18 o -7 22 1 68.94 122.39 79.97 o -4 22 1 50878.89 62005.31 8213.60 o -1 22 1 5382.80 5741.04 204.08 o 2 22 1 565.91 582.05 131.53 o 5 22 1 3038.68 1671.50 926.20 o 8 22 1 911.30 908.32 113.13 o -30 23 1 4182.08 4464.05 652.37 o -27 23 1 6617.12 7894.07 625.96 o -24 23 1 13328.21 12225.71 972.76 o -21 23 1 1158.25 1031.04 137.00 o -18 23 1 6268.64 6201.16 439.57 o -15 23 1 875.32 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