#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:59:31 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180889 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/29/2102903.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_2102903_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 26.7454 _cell_length_b 26.7454 _cell_length_c 9.5265 _exptl_crystal_F_000 2628.00 _reflns_d_resolution_high 0.8109 _cod_data_source_file bm5045Me~Clsup22.hkl _cod_data_source_block Me~Cl #BEGIN Tags that were not found in dictionaries: _shelx_title ' s92 in R-3' _shelx_refln_list_code 4 _shelx_f_calc_maximum 585.02 _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 28.16 0.00 30.01 o -4 5 0 1796.24 1652.62 55.54 o -1 5 0 4710.93 3883.32 297.21 o -3 6 0 42068.94 38151.38 570.69 o 0 6 0 55176.58 52084.72 1224.90 o -2 7 0 20972.22 20319.46 414.36 o -7 8 0 8945.37 8361.39 169.55 o -4 8 0 68115.55 63559.21 1116.63 o -1 8 0 14854.14 13752.54 232.40 o -6 9 0 32.16 108.11 16.90 o -3 9 0 19632.62 18001.20 329.66 o 0 9 0 4087.86 3919.65 119.16 o -8 10 0 2338.20 2416.65 72.65 o -5 10 0 24819.15 24101.33 438.88 o -2 10 0 2553.65 3223.02 156.40 o -10 11 0 6128.94 5955.08 133.18 o -7 11 0 5259.21 4749.82 89.70 o -4 11 0 2478.45 2345.19 77.09 o -1 11 0 3364.61 4122.85 167.75 o -9 12 0 6514.38 5980.61 121.46 o -6 12 0 437.15 362.25 58.63 o -3 12 0 25573.04 27983.58 518.08 o 0 12 0 23684.85 23210.74 362.13 o -11 13 0 6788.42 6580.01 204.65 o -8 13 0 691.92 501.49 39.50 o -5 13 0 2609.06 2563.77 73.94 o -2 13 0 2282.31 2382.20 91.90 o -13 14 0 15927.59 15894.42 265.26 o -10 14 0 33727.09 32296.96 557.37 o -7 14 0 24343.27 24883.91 481.79 o -4 14 0 52579.32 55665.21 854.29 o -1 14 0 4130.49 4376.37 141.90 o -12 15 0 12148.78 12039.64 307.75 o -9 15 0 2064.75 2447.52 76.56 o -6 15 0 3751.54 3255.28 112.17 o -3 15 0 1217.05 1084.63 59.20 o 0 15 0 2075.93 2095.55 116.36 o -14 16 0 5785.13 5864.93 153.09 o -11 16 0 9682.31 10258.06 259.62 o -8 16 0 1743.89 2101.13 91.66 o -5 16 0 885.73 1013.65 121.88 o -2 16 0 1226.70 1376.80 78.57 o -16 17 0 5538.89 6019.96 174.03 o -13 17 0 25.07 18.36 56.43 o -10 17 0 11904.45 11877.36 246.11 o -7 17 0 6400.73 7378.67 164.73 o -4 17 0 31878.24 32121.38 738.15 o -1 17 0 15418.23 15478.28 412.62 o -15 18 0 24.08 0.00 41.99 o -12 18 0 2455.45 2158.72 150.16 o -9 18 0 13126.97 14112.09 261.98 o -6 18 0 377.95 246.60 70.23 o -3 18 0 663.91 521.48 62.93 o 0 18 0 6172.60 6911.63 221.81 o -17 19 0 159.30 185.21 83.80 o -14 19 0 630.04 530.63 101.09 o -11 19 0 3053.59 3305.19 133.92 o -8 19 0 4341.13 4904.70 145.92 o -5 19 0 3571.49 3302.12 176.03 o -2 19 0 5840.12 5830.20 161.51 o -19 20 0 14294.90 14889.48 650.48 o -16 20 0 8504.67 8744.84 438.97 o -13 20 0 24938.52 25712.91 710.21 o -10 20 0 28.08 21.64 49.75 o -7 20 0 2326.70 2546.06 107.12 o -4 20 0 7.68 89.85 57.01 o -1 20 0 2905.03 2753.57 128.22 o -18 21 0 10814.57 11438.38 525.64 o -15 21 0 91.13 14.78 89.46 o -12 21 0 6797.09 7526.75 301.14 o -9 21 0 1853.60 1832.85 106.93 o -6 21 0 1071.33 974.75 82.58 o -3 21 0 3619.99 3776.25 132.63 o 0 21 0 12744.97 13667.96 419.16 o -20 22 0 18.12 211.42 96.82 o -17 22 0 3515.20 3372.62 212.76 o -14 22 0 22068.72 22303.96 795.68 o -11 22 0 10221.43 10335.30 277.48 o -8 22 0 3265.46 3387.21 162.85 o -5 22 0 3627.26 3551.15 140.63 o -2 22 0 4598.19 4823.79 168.68 o -22 23 0 9.40 49.88 51.11 o -19 23 0 4265.48 4177.09 221.76 o -16 23 0 479.66 440.15 137.30 o -13 23 0 3316.21 3367.97 225.35 o -10 23 0 6226.36 6153.97 232.71 o -7 23 0 9517.27 10359.01 305.97 o -4 23 0 452.60 311.57 63.55 o -1 23 0 13201.42 13672.42 603.06 o -21 24 0 6061.75 5867.35 253.76 o -18 24 0 4401.02 4495.45 232.37 o -15 24 0 466.46 311.63 123.17 o -12 24 0 1509.60 1480.74 89.86 o -9 24 0 304.70 181.02 105.91 o -6 24 0 10089.83 9439.65 406.63 o -3 24 0 10715.48 11095.03 346.32 o 0 24 0 491.37 378.61 93.01 o -23 25 0 1234.62 1085.70 142.40 o -20 25 0 1076.55 1134.75 168.31 o -17 25 0 794.62 1011.02 164.11 o -14 25 0 1686.99 1973.54 155.54 o -11 25 0 2338.45 2268.99 124.34 o -8 25 0 19.89 0.00 80.57 o -5 25 0 850.95 993.14 108.61 o -2 25 0 5.78 151.75 96.08 o -25 26 0 30.44 0.00 272.04 o -22 26 0 9652.97 11008.14 469.16 o -19 26 0 2565.88 2344.95 189.94 o -16 26 0 3343.57 3191.75 228.75 o -13 26 0 779.41 607.85 129.17 o -10 26 0 23151.95 24948.01 917.50 o -7 26 0 5617.43 6373.67 238.84 o -4 26 0 221.66 45.01 87.25 o -1 26 0 13.78 0.00 175.14 o -24 27 0 312.96 264.26 130.61 o -21 27 0 5401.82 6483.89 365.30 o -18 27 0 156.73 83.83 202.31 o -15 27 0 6719.62 7595.19 334.08 o -12 27 0 258.29 171.05 101.53 o -9 27 0 1182.56 1064.75 102.41 o -6 27 0 2159.10 2078.47 162.70 o -3 27 0 3150.91 3135.29 200.35 o 0 27 0 2384.43 2875.59 273.89 o -26 28 0 594.80 488.47 202.22 o -23 28 0 405.97 0.00 155.58 o -20 28 0 973.36 814.38 222.63 o -17 28 0 5858.75 5796.48 313.62 o -14 28 0 1474.90 1373.81 221.14 o -11 28 0 393.04 323.78 73.50 o -8 28 0 0.49 45.09 103.19 o -5 28 0 2049.36 1927.68 155.76 o -2 28 0 125.46 94.74 163.68 o -28 29 0 2532.55 2453.00 449.07 o -25 29 0 608.82 389.55 210.65 o -22 29 0 45.24 78.88 186.35 o -19 29 0 792.82 883.76 249.37 o -16 29 0 4609.96 4855.69 361.80 o -13 29 0 747.97 613.50 146.56 o -10 29 0 1393.69 1209.10 134.21 o -7 29 0 1230.28 1026.77 113.91 o -4 29 0 1641.05 1313.67 206.33 o -1 29 0 1847.82 1517.70 307.04 o -24 30 0 1684.40 1559.79 249.37 o -21 30 0 1257.72 1048.82 352.83 o -18 30 0 3275.07 3325.61 461.92 o -15 30 0 1683.80 1731.27 330.58 o -12 30 0 887.61 577.28 187.87 o -9 30 0 39.68 0.00 84.22 o -6 30 0 576.86 607.72 377.70 o -23 31 0 301.34 185.84 492.19 o -17 31 0 0.14 92.87 205.44 o -14 31 0 6.43 0.00 232.43 o -11 31 0 116.65 3.07 175.28 o -8 31 0 68.05 393.94 229.14 o -22 32 0 333.93 792.69 359.97 o -19 32 0 68.96 0.00 368.70 o -16 32 0 1804.95 1771.58 299.15 o -13 32 0 1051.62 841.72 210.87 o -10 32 0 2215.50 2590.64 444.99 o -5 3 1 145636.44 140835.25 2270.45 o -2 3 1 25845.59 24078.86 1008.79 o 1 3 1 233.67 249.93 27.70 o -7 4 1 34881.78 33471.29 479.60 o -4 4 1 24974.44 22895.24 345.40 o -1 4 1 139883.28 129531.85 10914.91 o 2 4 1 15214.64 14030.63 307.65 o -9 5 1 21899.61 21023.43 337.79 o -6 5 1 10203.77 9808.28 152.89 o -3 5 1 268579.53 271833.09 4465.06 o 0 5 1 98645.04 92579.71 1671.89 o 3 5 1 30761.73 29869.89 476.04 o -11 6 1 9972.68 10105.04 155.59 o -8 6 1 129836.41 124433.16 1720.33 o -5 6 1 3662.08 3368.03 60.69 o -2 6 1 30647.43 28660.39 431.83 o 1 6 1 106.68 31.90 48.12 o 4 6 1 2474.09 1738.40 62.09 o -13 7 1 181.31 224.34 20.99 o -10 7 1 2919.98 2980.54 70.84 o -7 7 1 3240.29 3196.28 79.59 o -4 7 1 509.78 550.86 31.37 o -1 7 1 2054.35 2197.02 94.50 o 2 7 1 156.86 14.64 40.17 o 5 7 1 7451.85 7032.93 145.42 o -15 8 1 2762.08 2660.09 90.05 o -12 8 1 20625.14 20829.67 340.17 o -9 8 1 13433.17 12954.37 255.29 o -6 8 1 10976.70 11190.02 188.95 o -3 8 1 3603.09 3600.87 91.10 o 0 8 1 16516.29 16044.81 291.32 o 3 8 1 22630.59 22623.74 482.44 o 6 8 1 4862.05 4694.73 119.22 o -17 9 1 7701.92 8095.37 174.05 o -14 9 1 15294.79 14111.59 334.19 o -11 9 1 26343.11 26246.65 497.33 o -8 9 1 15939.04 14247.97 201.00 o -5 9 1 8277.71 7907.97 135.99 o -2 9 1 132668.23 133501.83 2487.21 o 1 9 1 17.27 46.19 20.31 o 4 9 1 11899.23 12348.39 263.55 o 7 9 1 3790.86 4522.05 119.28 o -19 10 1 9439.62 9380.71 274.96 o -16 10 1 2291.17 2029.89 73.39 o -13 10 1 35397.70 37906.17 648.06 o -10 10 1 6313.13 6897.07 148.50 o -7 10 1 1461.85 1169.08 48.70 o -4 10 1 1103.74 1387.53 87.91 o -1 10 1 19382.06 19242.39 380.87 o 2 10 1 7060.83 6423.02 181.94 o 5 10 1 6193.98 6374.92 176.01 o 8 10 1 6489.44 6625.00 200.63 o -21 11 1 597.11 614.89 79.30 o -18 11 1 350.89 340.45 44.39 o -15 11 1 433.80 414.24 95.52 o -12 11 1 2301.50 2447.47 118.39 o -9 11 1 10639.57 10710.13 191.05 o -6 11 1 14313.17 15665.34 241.98 o -3 11 1 26698.95 27440.53 538.14 o 0 11 1 223.97 180.33 29.64 o 3 11 1 25654.32 28751.01 635.35 o 6 11 1 5811.53 5449.75 227.01 o 9 11 1 16926.67 17790.12 416.18 o -23 12 1 83.07 73.18 78.14 o -20 12 1 6646.59 6702.42 212.11 o -17 12 1 36577.87 36148.44 663.03 o -14 12 1 8454.45 9303.94 308.32 o -11 12 1 7116.44 7325.21 133.44 o -8 12 1 416.68 541.25 40.26 o -5 12 1 7839.33 6859.96 208.61 o -2 12 1 1330.04 1233.60 77.52 o 1 12 1 1692.72 1928.35 89.05 o 4 12 1 7930.79 8039.90 242.32 o 7 12 1 1105.77 1057.22 99.61 o 10 12 1 7860.73 8265.98 295.28 o -25 13 1 2726.11 2822.78 142.37 o -22 13 1 18585.97 19562.38 572.84 o -19 13 1 1644.64 1695.01 99.62 o -16 13 1 2299.24 2600.72 175.46 o -13 13 1 2.35 0.00 48.05 o -10 13 1 352.71 362.49 37.10 o -7 13 1 123.78 174.73 30.91 o -4 13 1 1298.86 1695.56 84.09 o -1 13 1 7541.00 7554.66 173.04 o 2 13 1 5632.75 5807.81 343.67 o 5 13 1 358.14 208.01 88.63 o 8 13 1 14439.39 14669.54 451.67 o 11 13 1 6761.29 6974.60 278.80 o -27 14 1 2.08 0.00 122.50 o -24 14 1 17132.87 16567.90 1233.09 o -21 14 1 5128.00 4926.04 167.67 o -18 14 1 125.55 47.24 65.39 o -15 14 1 6548.51 6427.69 174.86 o -12 14 1 27735.84 27350.09 443.85 o -9 14 1 10647.21 10191.01 233.33 o -6 14 1 57594.16 58100.84 1175.55 o -3 14 1 6877.89 6636.68 178.90 o 0 14 1 1903.92 2017.23 87.33 o 3 14 1 2396.77 2506.77 187.56 o 6 14 1 317.44 272.22 89.82 o 9 14 1 1276.15 1291.39 179.47 o 12 14 1 3209.56 3321.84 179.71 o -29 15 1 3172.94 3378.75 296.77 o -26 15 1 3379.94 3251.34 190.61 o -23 15 1 624.27 742.52 74.91 o -20 15 1 656.20 695.68 69.42 o -17 15 1 11428.84 11652.42 416.17 o -14 15 1 3646.43 3384.73 112.02 o -11 15 1 532.75 736.35 60.16 o -8 15 1 18.37 0.00 36.64 o -5 15 1 88.10 159.67 55.48 o -2 15 1 6111.48 6550.06 157.50 o 1 15 1 8056.57 7905.87 202.60 o 4 15 1 2093.24 2063.84 299.18 o 7 15 1 4856.81 4695.57 232.81 o 10 15 1 5410.72 5226.06 243.55 o 13 15 1 1532.26 1345.68 149.00 o -31 16 1 3540.41 3564.66 384.51 o -28 16 1 1417.06 1382.71 177.55 o -25 16 1 29.72 0.00 37.70 o -22 16 1 2440.70 2844.23 123.68 o -19 16 1 7861.10 7499.83 259.03 o -16 16 1 3431.49 3644.32 125.72 o -13 16 1 522.57 504.44 44.49 o -10 16 1 6710.20 6976.83 147.48 o -7 16 1 407.78 230.68 68.71 o -4 16 1 23467.94 22620.81 533.53 o -1 16 1 4065.60 3679.33 112.03 o 2 16 1 4924.10 4807.21 172.64 o 5 16 1 124.07 171.95 96.29 o 8 16 1 32630.93 34551.20 1122.38 o 11 16 1 3191.09 3229.97 228.50 o 14 16 1 3337.70 3310.71 302.58 o -30 17 1 565.30 259.51 185.58 o -27 17 1 71.48 77.88 42.78 o -24 17 1 861.47 954.68 93.38 o -21 17 1 406.37 283.92 63.76 o -18 17 1 4337.26 3940.75 132.20 o -15 17 1 1150.16 1226.36 92.56 o -12 17 1 9880.81 9525.89 209.11 o -9 17 1 141.73 158.98 54.44 o -6 17 1 41916.86 45469.72 879.77 o -3 17 1 631.87 746.35 68.74 o 0 17 1 1779.32 1661.27 82.53 o 3 17 1 5517.32 5421.64 362.02 o 6 17 1 1269.06 1215.78 127.77 o 9 17 1 3160.79 3375.82 252.64 o 12 17 1 128.85 0.00 191.03 o 15 17 1 0.61 0.00 321.87 o -32 18 1 1003.31 1224.24 302.40 o -29 18 1 1564.97 1632.37 169.48 o -26 18 1 1158.49 1265.97 88.67 o -23 18 1 168.07 158.98 79.68 o -20 18 1 18994.95 20117.13 612.73 o -17 18 1 24980.23 26577.41 673.81 o -14 18 1 3698.95 3873.41 128.81 o -11 18 1 657.32 635.75 54.40 o -8 18 1 24018.13 26505.66 595.34 o -5 18 1 4540.25 4594.57 180.94 o -2 18 1 218.46 163.92 45.52 o 1 18 1 507.53 593.24 43.76 o 4 18 1 7632.99 7541.57 307.94 o 7 18 1 162.66 0.00 126.64 o 10 18 1 71.02 37.31 203.21 o 13 18 1 99.64 61.13 227.73 o -31 19 1 882.04 669.73 215.44 o -28 19 1 81.17 165.70 67.38 o -25 19 1 303.43 513.34 98.15 o -22 19 1 239.71 95.65 93.90 o -19 19 1 4758.26 4318.33 178.63 o -16 19 1 1425.65 1477.35 116.88 o -13 19 1 989.39 1040.90 67.45 o -10 19 1 486.86 621.29 98.28 o -7 19 1 429.61 424.71 76.29 o -4 19 1 1822.81 1661.08 131.54 o -1 19 1 7938.98 8303.79 249.53 o 2 19 1 6007.45 5901.22 232.99 o 5 19 1 725.34 896.17 128.66 o 8 19 1 4270.46 4473.13 272.15 o 11 19 1 1366.02 1626.62 193.78 o -30 20 1 98.86 60.45 229.17 o -27 20 1 1490.02 1472.88 108.86 o -24 20 1 3632.04 3825.13 158.10 o -21 20 1 1923.72 1813.52 112.50 o -18 20 1 29429.86 30350.97 853.97 o -15 20 1 3717.56 3897.34 158.40 o -12 20 1 12847.81 13462.61 429.88 o -9 20 1 243.87 101.46 78.13 o -6 20 1 2000.90 1907.48 115.78 o -3 20 1 1692.60 1742.56 129.23 o 0 20 1 284.70 147.17 95.20 o 3 20 1 26.33 147.86 104.66 o 6 20 1 7.63 0.00 99.12 o 9 20 1 1971.05 2165.10 364.77 o 12 20 1 2162.44 1499.85 365.05 o -32 21 1 1723.42 1476.04 490.87 o -29 21 1 11.74 0.00 83.12 o -26 21 1 10036.21 9810.58 388.01 o -23 21 1 504.04 276.02 119.31 o -20 21 1 1.48 0.00 95.72 o -17 21 1 19586.34 20769.19 528.47 o -14 21 1 14348.01 15664.89 489.39 o -11 21 1 3454.72 3394.42 150.59 o -8 21 1 74.33 1.69 98.96 o -5 21 1 11064.65 10889.69 371.17 o -2 21 1 323.84 173.09 60.79 o 1 21 1 3391.72 3522.48 178.29 o 4 21 1 13524.31 14002.41 467.67 o 7 21 1 2645.30 2436.34 320.26 o 10 21 1 2676.35 2006.80 473.82 o -31 22 1 2194.76 2621.24 497.77 o -28 22 1 3.02 29.24 93.18 o -25 22 1 87.22 205.55 99.20 o -22 22 1 3913.61 4284.82 161.15 o -19 22 1 1639.95 1599.29 119.65 o -16 22 1 1434.48 1459.92 105.22 o -13 22 1 5610.03 5802.79 261.01 o -10 22 1 1703.14 1788.56 119.18 o -7 22 1 1841.47 1815.62 104.60 o -4 22 1 13601.26 13411.89 433.68 o -1 22 1 7158.64 7650.06 238.96 o 2 22 1 5359.44 5499.75 249.04 o 5 22 1 5509.25 5670.53 320.04 o 8 22 1 97.76 0.00 173.96 o -30 23 1 1616.06 1772.65 398.28 o -27 23 1 1673.85 1749.25 126.19 o -24 23 1 5638.98 5336.21 207.07 o -21 23 1 696.53 726.41 90.85 o -18 23 1 6241.20 6503.33 238.71 o -15 23 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1176.41 268.55 o 5 25 1 22.02 0.00 183.55 o -30 26 1 370.10 357.31 598.03 o -27 26 1 833.10 783.96 193.75 o -24 26 1 8676.73 7832.25 1343.79 o -21 26 1 93.69 196.08 152.92 o -18 26 1 2234.14 2012.39 204.14 o -15 26 1 656.85 561.96 155.78 o -12 26 1 1531.54 1627.09 100.72 o -9 26 1 881.35 778.64 100.33 o -6 26 1 30.85 2.45 78.82 o -3 26 1 1438.29 1482.21 123.54 o 0 26 1 34.07 99.39 192.97 o 3 26 1 1048.30 1153.58 222.92 o -29 27 1 14.15 87.13 395.75 o -26 27 1 841.27 1022.43 195.32 o -23 27 1 1382.37 1010.67 395.86 o -20 27 1 364.01 211.75 152.77 o -17 27 1 2599.90 2542.00 208.64 o -14 27 1 193.69 222.11 142.14 o -11 27 1 5744.92 5659.74 262.20 o -8 27 1 1178.93 877.02 131.53 o -5 27 1 257.12 252.34 80.68 o -2 27 1 2779.56 2453.91 243.91 o 1 27 1 389.01 346.69 199.19 o -28 28 1 1430.16 1501.17 250.35 o -25 28 1 1097.63 1054.94 287.43 o -22 28 1 2326.21 2390.67 273.13 o -19 28 1 1513.78 1691.28 192.32 o -16 28 1 3119.43 3261.92 280.70 o -13 28 1 3707.91 4745.29 258.12 o -10 28 1 1223.21 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