#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:59:31 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180889 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/29/2102904.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_2102904_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 27.7443 _cell_length_b 27.7443 _cell_length_c 9.3639 _exptl_crystal_F_000 3276.00 _reflns_d_resolution_high 0.8394 _cod_data_source_file bm5045Me~Isup23.hkl _cod_data_source_block Me~I #BEGIN Tags that were not found in dictionaries: _shelx_title ' s92 in R-3' _shelx_refln_list_code 4 _shelx_f_calc_maximum 890.03 _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 27244.48 26800.53 1336.32 o -1 5 0 6242.51 7234.83 407.61 o -3 6 0 190460.98 185775.45 6173.52 o -5 7 0 26565.34 27030.54 1159.25 o -2 7 0 7973.74 8206.42 5819.59 o -4 8 0 141129.89 139975.81 5290.86 o -1 8 0 129356.66 139044.94 9686.08 o -6 9 0 9408.72 9760.34 650.54 o -3 9 0 91380.63 87745.62 3106.03 o -8 10 0 14179.83 15247.61 1190.43 o -5 10 0 78196.69 77761.23 3744.97 o -2 10 0 19687.29 18483.14 1658.28 o -7 11 0 192983.84 184378.58 10729.47 o -4 11 0 8536.99 7753.19 441.11 o -1 11 0 17334.87 16559.09 1316.68 o -9 12 0 301246.09 329030.34 25744.63 o -6 12 0 72668.27 74564.48 2482.10 o -3 12 0 156687.27 120912.60 54131.91 o 0 12 0 5097.68 4197.33 369.83 o -11 13 0 83556.37 87959.61 4369.62 o -8 13 0 250922.06 258027.08 14488.64 o -5 13 0 360.42 70.99 168.37 o -2 13 0 86688.93 14631.98 44512.66 o -10 14 0 345436.72 383383.94 31045.50 o -7 14 0 236059.39 251575.88 24352.21 o -4 14 0 103074.17 111838.81 3425.60 o -1 14 0 78390.98 82300.44 3317.59 o -12 15 0 50223.45 9349.30 9819.38 o -6 15 0 5744.66 4851.97 447.54 o -3 15 0 38086.19 36540.79 1827.09 o 0 15 0 37629.45 38261.73 3141.98 o -14 16 0 4233.52 5905.44 1268.41 o -11 16 0 64095.84 69822.50 5425.63 o -8 16 0 2239.54 2129.85 389.88 o -5 16 0 16441.88 17119.09 1003.40 o -2 16 0 1940.83 2019.79 174.90 o -16 17 0 58021.68 63289.51 5315.72 o -13 17 0 8664.92 5014.96 620.84 o -7 17 0 15426.91 15089.47 659.45 o -4 17 0 73449.16 85805.20 3924.35 o -1 17 0 2637.54 3481.57 357.20 o -15 18 0 39080.35 24977.37 8995.87 o -12 18 0 1070.38 1226.54 115.59 o -9 18 0 32919.09 28906.00 2090.49 o -6 18 0 11527.82 10805.75 507.33 o -3 18 0 2316.54 2343.58 198.84 o 0 18 0 17799.06 19595.83 1321.93 o -17 19 0 34942.46 35600.21 3091.93 o -11 19 0 50140.70 48483.48 1744.30 o -8 19 0 10162.07 11414.91 1667.94 o -5 19 0 30390.49 32286.92 1227.26 o -2 19 0 12760.09 12471.33 737.39 o -19 20 0 15271.02 15139.63 934.68 o -16 20 0 57029.98 61220.77 3199.45 o -13 20 0 85858.62 91595.06 4070.86 o -10 20 0 37078.21 38675.99 2947.48 o -7 20 0 3935.79 4532.52 322.73 o -4 20 0 98312.72 99899.88 4292.01 o -1 20 0 12857.05 10857.94 1080.52 o -18 21 0 45317.35 44704.32 1900.69 o -15 21 0 229.89 745.49 320.96 o -12 21 0 1197.35 1582.77 301.54 o -9 21 0 24419.08 27691.17 1437.87 o -6 21 0 31132.74 30362.61 1357.17 o -3 21 0 131493.25 141828.94 7294.02 o 0 21 0 15136.40 20948.01 1555.06 o -20 22 0 19618.93 20346.51 931.89 o -17 22 0 7408.14 7742.14 438.07 o -14 22 0 1505.82 1257.05 265.54 o -11 22 0 68232.62 64635.39 3758.62 o -8 22 0 5631.68 6812.44 440.56 o -5 22 0 146652.55 157977.47 7123.18 o -2 22 0 9113.15 11503.69 828.59 o -22 23 0 36171.32 35719.00 1756.05 o -19 23 0 143.22 27.00 193.60 o -16 23 0 50000.36 50354.95 2180.42 o -13 23 0 7491.86 6860.67 717.90 o -10 23 0 4558.68 5002.73 595.98 o -7 23 0 77043.46 83335.85 4061.07 o -4 23 0 77477.41 84976.99 3477.15 o -1 23 0 23699.32 23391.25 3065.56 o -21 24 0 47116.61 43720.25 5127.85 o -18 24 0 15670.82 18209.13 1555.06 o -15 24 0 48673.59 56871.21 2750.97 o -12 24 0 972.82 708.45 380.03 o -9 24 0 1702.66 1905.11 291.84 o -6 24 0 57369.67 59129.17 2518.20 o -3 24 0 51142.73 19115.26 18123.15 o 0 24 0 6665.49 4584.98 1064.93 o -23 25 0 16098.40 17000.98 1338.00 o -20 25 0 4905.66 4316.70 491.05 o -17 25 0 82515.17 86140.52 3694.42 o -14 25 0 1996.71 1612.13 383.83 o -11 25 0 34202.11 33115.60 11307.23 o -8 25 0 949.20 1061.29 359.20 o -5 25 0 6263.25 8026.49 466.88 o -2 25 0 3435.14 3863.29 535.21 o -25 26 0 5941.88 6384.53 583.23 o -22 26 0 432.04 350.52 588.16 o -19 26 0 52316.67 55923.11 2975.35 o -16 26 0 51258.65 60228.06 4018.30 o -13 26 0 6673.96 6820.38 471.23 o -10 26 0 408.81 773.85 414.40 o -7 26 0 7449.36 8998.84 609.69 o -4 26 0 7063.94 6598.72 595.66 o -1 26 0 6217.00 4455.15 733.97 o -24 27 0 24041.79 23418.90 1652.73 o -21 27 0 6601.82 6334.60 749.04 o -18 27 0 81827.62 88688.49 4808.56 o -15 27 0 200.34 240.23 363.52 o -12 27 0 21625.56 18440.28 1215.31 o -9 27 0 11532.76 13623.93 1845.43 o -6 27 0 15231.88 12491.30 1327.07 o -3 27 0 21667.14 21141.97 1662.75 o 0 27 0 1040.50 1255.80 672.45 o -26 28 0 627.56 0.00 460.91 o -23 28 0 1553.42 2107.79 459.42 o -20 28 0 5745.00 5473.99 2191.12 o -17 28 0 73854.15 76639.13 9215.99 o -14 28 0 86.55 361.55 165.73 o -11 28 0 23339.00 25950.84 2078.61 o -8 28 0 4593.57 4312.16 1383.35 o -5 28 0 178.80 0.00 810.21 o -2 28 0 2472.69 2655.03 1273.60 o -28 29 0 3904.00 3658.18 888.92 o -25 29 0 32.22 8.83 316.42 o -22 29 0 18.57 0.00 500.26 o -19 29 0 17909.70 17545.68 1425.77 o -16 29 0 7225.26 7964.39 901.92 o -13 29 0 13714.06 14774.42 1593.68 o -10 29 0 185.48 290.94 275.63 o -7 29 0 13764.59 13876.65 758.33 o -4 29 0 9580.43 8492.63 839.34 o -1 29 0 28724.26 25655.95 3023.60 o -27 30 0 867.60 561.87 606.35 o -24 30 0 5923.39 1422.63 2344.10 o -21 30 0 5889.29 5327.60 1195.63 o -18 30 0 6.84 0.00 302.10 o -15 30 0 21231.73 24992.80 3598.03 o -12 30 0 4076.65 3914.15 1547.26 o -9 30 0 618.19 605.07 810.21 o -6 30 0 13903.76 10574.22 1250.58 o -3 30 0 11.17 368.34 490.88 o -20 31 0 4.07 620.09 740.40 o -17 31 0 28.27 305.36 316.80 o -14 31 0 338.83 380.02 333.96 o -11 31 0 951.23 1664.12 701.78 o -8 31 0 4587.09 2200.98 582.58 o -22 32 0 6688.07 5745.70 1415.45 o -19 32 0 1754.40 1688.04 522.81 o -16 32 0 11319.88 10658.14 1187.07 o -13 32 0 3201.86 2984.92 512.46 o -10 32 0 155.07 0.00 591.13 o -18 33 0 14013.55 17236.36 2315.51 o -15 33 0 3516.82 4976.51 1294.77 o -3 2 1 5598.79 4794.32 841.02 o -5 3 1 440352.41 418820.50 22090.48 o -2 3 1 87623.09 72014.94 5474.56 o 1 3 1 3587.75 3837.69 218.43 o -7 4 1 356790.81 339605.78 16299.82 o -4 4 1 5294.34 5590.46 464.15 o -1 4 1 19730.15 19307.06 572.56 o 2 4 1 25981.94 26401.24 961.34 o -9 5 1 136661.97 138541.61 4304.58 o -6 5 1 436506.53 413363.09 19950.40 o -3 5 1 263083.69 250457.33 12192.31 o 0 5 1 329604.41 289931.09 26633.72 o 3 5 1 33525.38 33729.88 1228.49 o -11 6 1 7384.79 7927.96 509.96 o -8 6 1 792147.19 742242.63 49769.35 o -2 6 1 126712.38 127071.67 4173.71 o 1 6 1 31597.48 31456.98 3417.62 o 4 6 1 1999.48 3093.67 210.62 o -13 7 1 13638.68 14066.83 1353.07 o -10 7 1 112411.74 110235.03 4863.61 o -4 7 1 1070.65 1098.67 126.11 o -1 7 1 63786.30 58563.21 1971.46 o 2 7 1 57446.20 51747.11 2310.64 o -15 8 1 409.97 199.77 232.44 o -12 8 1 3812.64 5980.37 994.38 o -9 8 1 204312.56 201157.48 13020.47 o -3 8 1 27319.18 25929.79 957.38 o 0 8 1 115920.82 123365.45 6015.29 o 3 8 1 118613.29 117939.48 5553.25 o 6 8 1 46697.10 49107.67 2867.28 o -17 9 1 7945.58 7940.91 769.36 o -14 9 1 89549.73 78585.48 4403.77 o -5 9 1 41896.43 43095.54 2379.30 o -2 9 1 307597.84 320646.84 18581.26 o 1 9 1 17238.72 18670.33 939.85 o 4 9 1 12108.39 11755.78 997.35 o 7 9 1 4398.80 2478.14 522.81 o -19 10 1 232959.61 266250.94 17796.30 o -16 10 1 4918.67 4960.60 441.36 o -7 10 1 16531.81 14325.26 1174.84 o -4 10 1 18525.95 17757.93 857.42 o 2 10 1 41975.09 38984.18 2614.79 o 5 10 1 65369.94 62632.38 3505.04 o 8 10 1 24076.29 25008.69 1908.55 o -21 11 1 117222.71 123311.91 6200.77 o -18 11 1 23655.56 22555.61 2534.08 o -15 11 1 33944.80 34342.21 3187.50 o -12 11 1 49734.94 54482.53 2473.89 o -9 11 1 54821.97 57670.89 3572.78 o -6 11 1 108042.01 111434.79 4264.24 o -3 11 1 61956.12 62942.24 2885.48 o 0 11 1 28216.91 35951.29 3246.76 o 3 11 1 79310.65 65864.22 16740.37 o 6 11 1 8574.22 7483.20 382.06 o 9 11 1 239609.59 252914.58 10707.17 o -23 12 1 39540.82 42070.67 2654.82 o -20 12 1 43667.77 46664.27 2514.97 o -17 12 1 113048.03 120070.39 9714.67 o -14 12 1 91002.95 97132.46 7295.20 o -5 12 1 5608.68 4976.13 377.95 o -2 12 1 74903.11 21468.21 32176.15 o 1 12 1 18476.93 13846.48 6222.06 o 4 12 1 53081.92 52304.21 2125.10 o 7 12 1 21075.15 20966.92 989.06 o 10 12 1 75695.45 79117.58 3272.80 o -25 13 1 468.92 1.69 320.46 o -22 13 1 98684.41 79652.54 18662.57 o -19 13 1 2756.03 2725.72 381.26 o -16 13 1 17635.19 18764.09 1685.39 o -13 13 1 17011.37 17204.23 2273.55 o -10 13 1 30560.76 32212.17 1999.15 o -7 13 1 30887.64 11944.71 14088.37 o -1 13 1 184836.73 190950.64 13409.98 o 2 13 1 3379.48 3738.16 224.19 o 5 13 1 11191.38 10546.05 555.35 o 8 13 1 61361.77 60149.36 1946.75 o 11 13 1 30973.37 31040.16 1358.69 o -27 14 1 6979.96 6664.48 658.23 o -24 14 1 18026.44 14041.25 5202.10 o -21 14 1 2685.16 2433.42 288.50 o -18 14 1 21934.96 24689.17 1275.72 o -15 14 1 23956.80 26623.26 1394.21 o -12 14 1 36542.20 26262.99 2101.63 o -9 14 1 139539.52 144016.08 8718.44 o -6 14 1 68549.41 66743.16 4613.57 o -3 14 1 352395.50 369246.03 12826.46 o 0 14 1 18947.54 18877.78 3469.18 o 3 14 1 27673.41 26648.64 3334.54 o 6 14 1 1771.75 1554.96 175.84 o 9 14 1 35.82 119.85 195.81 o 12 14 1 4346.19 4020.38 368.41 o -29 15 1 649.28 122.53 193.13 o -26 15 1 7864.25 8353.91 855.63 o -23 15 1 2421.82 1724.38 842.14 o -20 15 1 18749.73 21989.67 3487.00 o -17 15 1 1021.73 694.17 230.94 o -14 15 1 16733.91 15668.68 6114.79 o -11 15 1 518.23 242.59 194.81 o -5 15 1 94669.34 90814.25 3649.41 o -2 15 1 192741.17 206013.98 10364.46 o 4 15 1 62013.24 66299.80 2405.93 o 7 15 1 76.82 49.17 100.43 o 10 15 1 43955.40 40871.66 2725.36 o 13 15 1 10606.64 11479.00 951.16 o -31 16 1 289.36 713.66 405.47 o -28 16 1 29481.95 34140.62 1830.65 o -25 16 1 4064.27 5114.74 596.70 o -22 16 1 22209.77 27419.04 2258.33 o -19 16 1 55336.45 58126.70 2004.20 o -16 16 1 4429.18 3178.44 559.94 o -13 16 1 47080.41 42584.43 3791.11 o -10 16 1 38974.55 20269.46 18395.97 o -7 16 1 124.93 246.87 375.77 o -4 16 1 229318.25 243503.36 10563.84 o -1 16 1 46621.45 49469.44 2549.74 o 2 16 1 69878.30 75135.30 2960.62 o 5 16 1 26993.99 29243.67 1195.16 o 8 16 1 2709.28 2718.73 304.21 o 11 16 1 6292.12 6212.11 502.84 o 14 16 1 21.68 0.00 298.71 o -30 17 1 16452.38 18239.58 1607.54 o -27 17 1 17117.76 18409.17 1731.71 o -24 17 1 25037.07 29201.55 2229.99 o -21 17 1 21377.94 21427.50 2129.23 o -18 17 1 10358.04 11444.62 1315.19 o -15 17 1 131785.34 141872.13 5045.08 o -12 17 1 792.97 956.50 444.09 o -9 17 1 28358.23 29412.98 1712.64 o -6 17 1 122712.59 118755.72 5097.52 o -3 17 1 27612.98 33743.94 1839.82 o 0 17 1 9685.71 6615.09 3783.31 o 3 17 1 37852.89 34600.66 5570.12 o 6 17 1 40477.89 44619.27 2688.38 o 9 17 1 34003.98 36670.46 2116.12 o 12 17 1 527.84 1314.53 705.87 o 15 17 1 28105.93 24887.64 2854.66 o -32 18 1 52.43 0.00 430.48 o -29 18 1 3496.50 3741.43 507.17 o -26 18 1 2646.55 3633.33 702.88 o -23 18 1 18064.40 20329.80 1154.83 o -20 18 1 2631.54 3188.84 793.87 o -17 18 1 188816.16 211170.53 11236.48 o -14 18 1 136726.63 139380.39 9384.05 o -11 18 1 6224.78 7320.07 847.34 o -8 18 1 40.17 899.80 381.34 o -5 18 1 20976.97 19313.87 701.88 o -2 18 1 356.01 416.90 125.21 o 1 18 1 11658.34 9601.42 1075.32 o 4 18 1 289.18 855.92 319.14 o 7 18 1 14799.21 15881.29 896.76 o 10 18 1 2904.86 3605.51 622.85 o 13 18 1 38746.38 35916.72 3626.13 o -31 19 1 19470.60 21792.04 2726.18 o -28 19 1 2577.11 3479.30 429.65 o -25 19 1 566.75 713.22 433.04 o -22 19 1 22630.77 25869.82 1097.56 o -19 19 1 6327.58 6125.18 972.84 o -16 19 1 122846.73 131838.06 4298.37 o -13 19 1 20880.18 21654.65 1144.39 o -10 19 1 50374.50 51312.64 2445.41 o -7 19 1 14029.29 13407.89 959.13 o -4 19 1 1.10 85.88 146.93 o -1 19 1 25344.58 27237.25 2069.70 o 2 19 1 5602.83 6316.06 374.03 o 5 19 1 11027.72 12751.05 1513.77 o 8 19 1 2966.46 3189.37 478.23 o 11 19 1 1275.96 737.28 488.67 o -30 20 1 1571.76 1273.60 386.91 o -27 20 1 19149.54 21829.80 1769.01 o -24 20 1 87.00 347.01 202.57 o -21 20 1 19.12 0.00 277.44 o -18 20 1 142563.20 150896.67 6152.30 o -15 20 1 110021.30 111047.44 4033.40 o -12 20 1 53250.59 56957.05 2417.77 o -9 20 1 59031.77 64966.46 5369.93 o -6 20 1 5369.42 4492.66 405.45 o -3 20 1 9108.28 10125.16 865.55 o 0 20 1 398.92 566.62 567.37 o 3 20 1 1933.88 1373.47 343.16 o 6 20 1 1044.20 296.56 741.51 o 9 20 1 9519.46 7011.02 1238.70 o 12 20 1 25222.79 20225.44 3058.14 o -32 21 1 390.87 0.00 964.67 o -29 21 1 25491.53 24712.21 1906.91 o -26 21 1 529.17 244.80 230.11 o -23 21 1 11071.02 12274.87 1204.54 o -20 21 1 7769.14 9971.99 966.90 o -17 21 1 14984.93 15886.96 833.73 o -14 21 1 10916.19 5904.62 963.93 o -11 21 1 26977.35 25509.86 2082.48 o -8 21 1 13564.07 13765.30 788.37 o -5 21 1 77971.13 82027.79 2945.37 o -2 21 1 7775.30 6650.96 1012.94 o 1 21 1 45341.53 22434.64 25041.00 o 4 21 1 5351.08 5681.85 576.00 o 7 21 1 34178.77 34531.47 2604.07 o 10 21 1 710.99 650.54 1499.36 o -28 22 1 70584.36 69048.28 3113.79 o -25 22 1 1448.88 551.18 434.94 o -22 22 1 6256.50 4836.73 1045.62 o -19 22 1 17958.77 19189.11 911.39 o -16 22 1 29657.23 32223.77 2168.76 o -13 22 1 22755.72 24109.66 1386.68 o -10 22 1 21056.09 24344.58 2782.25 o -7 22 1 11911.63 12474.31 942.83 o -4 22 1 44859.16 46227.95 2046.12 o 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