#------------------------------------------------------------------------------ #$Date: 2009-05-05 17:46:52 +0300 (Tue, 05 May 2009) $ #$Revision: 697 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2220340.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_2220340_Fobs loop_ _publ_author_name 'Zhao, Liang' 'Yu, Qi-Fei' 'Wu, Qiong' _publ_section_title ; 4-(4-Nitrobenzenesulfonamido)pyridinium bromide ; _journal_coeditor_code SI2122 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2308 _journal_volume 64 _journal_year 2008 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 108.185 _cell_angle_gamma 90.000 _cell_length_a 38.2415 _cell_length_b 5.2852 _cell_length_c 13.9412 _exptl_crystal_F_000 1440.00 _reflns_d_resolution_high 0.7594 _[local]_cod_data_source_file si2122Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' r81012h in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 387.27 _shelx_F_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' 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 0 0 1398.94 1060.60 102.72 o 6 0 0 2534.52 2108.87 117.08 o 8 0 0 4594.56 4591.71 60.07 o 10 0 0 64621.70 64948.87 1305.94 o 12 0 0 90243.54 92832.19 1850.43 o 14 0 0 19023.32 18383.01 224.13 o 16 0 0 33086.61 32292.19 623.77 o 18 0 0 12160.70 11489.00 211.53 o 20 0 0 2060.56 2305.05 86.48 o 22 0 0 43188.30 44647.91 953.81 o 24 0 0 27539.65 27725.35 732.86 o 26 0 0 2274.16 2125.09 114.37 o 28 0 0 7665.32 7347.98 232.08 o 30 0 0 8818.22 8434.46 320.84 o 32 0 0 2828.97 2753.67 182.88 o 34 0 0 7296.50 7011.06 431.82 o 36 0 0 4423.02 4196.48 264.10 o 38 0 0 1271.31 1336.86 61.00 o 40 0 0 14719.00 15353.07 826.09 o 42 0 0 6358.80 7077.72 610.59 o 44 0 0 42.86 89.96 43.59 o 46 0 0 7.73 49.29 38.66 o 1 1 0 40611.93 41128.58 715.20 o 3 1 0 4253.40 4458.03 73.50 o 5 1 0 718.77 694.82 38.00 o 7 1 0 43651.37 45060.19 638.21 o 9 1 0 33170.19 33644.79 423.25 o 11 1 0 17558.49 16557.48 205.70 o 13 1 0 12856.88 11508.52 181.53 o 15 1 0 27225.75 28315.87 391.20 o 17 1 0 21273.35 20347.63 298.27 o 19 1 0 5351.70 5308.48 90.66 o 21 1 0 7102.69 6748.06 187.57 o 23 1 0 11560.43 10548.08 261.37 o 25 1 0 16597.38 16731.59 408.27 o 27 1 0 9711.44 9624.60 209.14 o 29 1 0 10369.29 10089.88 304.21 o 31 1 0 5555.65 5749.37 172.12 o 33 1 0 2784.39 2547.81 145.23 o 35 1 0 4015.76 3944.55 194.33 o 37 1 0 1133.65 1260.41 32.95 o 39 1 0 9650.69 10253.49 562.99 o 41 1 0 3641.57 4120.69 207.78 o 43 1 0 800.51 755.05 217.40 o 45 1 0 200.32 49.54 102.74 o 47 1 0 23.21 33.73 35.58 o 0 2 0 5983.97 5645.54 144.49 o 2 2 0 79823.33 77139.73 1207.58 o 4 2 0 7496.92 7058.85 86.91 o 6 2 0 114.35 122.60 83.39 o 8 2 0 14027.48 14010.33 233.73 o 10 2 0 6403.86 6238.36 108.48 o 12 2 0 23635.00 23900.78 402.89 o 14 2 0 18926.77 18824.74 377.82 o 16 2 0 35344.70 36661.76 744.74 o 18 2 0 1285.81 1096.29 100.24 o 20 2 0 1820.75 1993.18 115.25 o 22 2 0 2943.07 2931.03 177.26 o 24 2 0 18724.81 18324.57 429.85 o 26 2 0 6961.79 6947.06 278.82 o 28 2 0 5098.58 5207.39 212.43 o 30 2 0 10927.02 10585.84 437.89 o 32 2 0 25.37 -2.52 67.55 o 34 2 0 47.96 43.78 31.91 o 36 2 0 7367.00 7637.34 367.57 o 38 2 0 9016.37 9206.41 449.94 o 40 2 0 6635.81 6868.63 357.69 o 42 2 0 765.38 539.04 189.85 o 44 2 0 29.78 0.38 135.47 o 1 3 0 10301.76 10105.91 224.40 o 3 3 0 18216.03 18861.20 558.22 o 5 3 0 2809.62 2701.87 138.61 o 7 3 0 9137.33 9119.08 187.33 o 9 3 0 495.76 430.85 33.60 o 11 3 0 5813.01 5886.00 186.32 o 13 3 0 20452.66 20076.42 489.08 o 15 3 0 17193.77 16918.28 413.90 o 17 3 0 368.07 355.30 39.35 o 19 3 0 200.47 245.62 32.91 o 21 3 0 132.24 111.37 158.19 o 23 3 0 3871.05 3763.34 168.69 o 25 3 0 2259.76 1886.20 325.17 o 27 3 0 7695.57 7590.98 350.49 o 29 3 0 389.77 344.44 83.52 o 31 3 0 937.98 856.36 79.05 o 33 3 0 50.51 107.61 31.13 o 35 3 0 806.12 607.27 123.70 o 37 3 0 5350.10 5318.81 434.33 o 39 3 0 295.52 221.57 71.74 o 41 3 0 109.48 59.84 65.62 o 43 3 0 695.11 527.07 102.47 o 0 4 0 1537.67 1535.30 218.36 o 2 4 0 5793.86 5594.79 276.06 o 4 4 0 11376.22 11175.76 309.80 o 6 4 0 4209.76 4211.21 201.34 o 8 4 0 4435.90 4081.37 162.96 o 10 4 0 1024.54 1083.97 87.98 o 12 4 0 146.33 206.43 53.88 o 14 4 0 18236.22 18743.92 646.49 o 16 4 0 7978.21 8256.27 255.12 o 18 4 0 1257.33 1177.38 81.59 o 20 4 0 1821.72 1771.37 90.79 o 22 4 0 236.45 107.94 110.44 o 24 4 0 1591.73 1469.13 167.13 o 26 4 0 6913.22 7403.32 574.84 o 28 4 0 4904.79 4842.41 362.52 o 30 4 0 681.82 186.81 231.82 o 32 4 0 899.14 642.65 141.17 o 34 4 0 180.43 142.85 34.87 o 36 4 0 1394.15 1364.00 267.55 o 38 4 0 5542.26 5170.80 679.35 o 1 5 0 197.19 150.08 63.00 o 3 5 0 3524.98 3516.22 167.86 o 5 5 0 293.54 253.47 62.23 o 7 5 0 2869.61 2892.21 96.96 o 9 5 0 282.08 249.98 40.10 o 11 5 0 11.91 52.07 57.16 o 13 5 0 172.81 111.12 58.37 o 15 5 0 579.93 620.31 138.30 o 17 5 0 1165.43 961.16 190.49 o 19 5 0 49.49 -93.34 93.34 o 21 5 0 331.97 175.54 101.47 o 23 5 0 361.48 333.04 190.46 o 25 5 0 1005.39 1106.82 239.14 o 27 5 0 722.78 504.97 180.16 o 29 5 0 20.43 63.31 246.45 o 31 5 0 347.79 160.85 248.46 o 33 5 0 1924.12 2215.39 359.49 o 0 6 0 613.04 620.15 118.62 o 2 6 0 590.80 598.31 101.25 o 4 6 0 592.55 444.80 98.50 o 6 6 0 9.25 57.25 38.78 o 8 6 0 435.65 380.66 97.11 o 10 6 0 226.81 191.79 61.66 o 12 6 0 213.55 213.82 41.29 o 14 6 0 194.02 124.45 69.39 o 16 6 0 66.99 95.92 161.58 o 18 6 0 374.24 291.46 158.30 o 20 6 0 103.55 39.36 105.36 o 22 6 0 1893.86 1847.58 297.16 o 24 6 0 10.17 -270.48 270.48 o -47 1 1 2088.05 1935.45 287.13 o -45 1 1 340.39 316.53 102.79 o -43 1 1 1773.55 1749.39 251.25 o -41 1 1 30.80 38.18 31.68 o -39 1 1 239.38 124.49 33.82 o -37 1 1 796.36 764.56 71.92 o -35 1 1 91.62 52.02 16.56 o -33 1 1 2295.74 2275.51 118.51 o -31 1 1 3978.70 3907.65 122.97 o -29 1 1 172.40 169.00 20.90 o -27 1 1 116.38 110.70 18.71 o -25 1 1 19.10 14.50 32.27 o -23 1 1 13224.41 12746.46 357.51 o -21 1 1 317.64 327.30 25.81 o -19 1 1 1290.57 1285.29 45.52 o -17 1 1 8991.67 8811.62 183.29 o -15 1 1 495.88 501.77 37.93 o -13 1 1 14051.91 13488.09 292.08 o -11 1 1 78092.63 80617.74 2372.18 o -9 1 1 130161.13 145527.30 3227.35 o -7 1 1 4311.14 4610.63 99.10 o -5 1 1 18086.58 17896.38 210.35 o -3 1 1 1.58 -25.29 25.29 o -1 1 1 2079.07 1860.67 92.24 o 1 1 1 460.15 383.03 59.19 o 3 1 1 2007.85 2342.06 98.70 o 5 1 1 2543.69 2552.62 104.19 o 7 1 1 11635.49 11701.77 177.60 o 9 1 1 3015.55 3172.02 93.96 o 11 1 1 5876.92 5636.57 127.81 o 13 1 1 4126.72 4214.08 87.88 o 15 1 1 57.09 96.17 21.31 o 17 1 1 16310.92 16753.89 247.94 o 19 1 1 2460.10 2559.01 74.50 o 21 1 1 147.90 137.47 26.83 o 23 1 1 2182.35 2034.14 66.40 o 25 1 1 1217.70 1155.95 113.91 o 27 1 1 4842.49 5038.06 140.18 o 29 1 1 2497.46 2370.74 87.27 o 31 1 1 2264.08 2170.73 104.65 o 33 1 1 1324.80 1311.14 76.17 o 35 1 1 60.90 38.67 25.42 o 37 1 1 489.51 390.91 68.43 o 39 1 1 11.95 -13.30 52.20 o 41 1 1 1195.82 1105.26 158.55 o 43 1 1 59.68 47.50 23.61 o 45 1 1 81.32 55.88 33.07 o -46 2 1 2294.09 2384.61 487.36 o -44 2 1 228.13 246.86 188.00 o -42 2 1 500.99 569.40 147.99 o -40 2 1 164.66 141.22 50.30 o -38 2 1 85.01 63.82 18.97 o -36 2 1 5521.73 5399.91 267.55 o -34 2 1 1400.81 1538.21 100.52 o -32 2 1 2010.47 1950.75 137.36 o -30 2 1 1860.47 1910.07 105.28 o -28 2 1 963.27 926.06 98.13 o -26 2 1 582.22 469.14 72.00 o -24 2 1 10501.27 9924.81 353.14 o -22 2 1 9002.28 8944.09 320.31 o -20 2 1 834.52 976.54 185.80 o -18 2 1 4701.79 5077.08 420.93 o -16 2 1 14281.79 14932.93 287.31 o -14 2 1 4957.08 4779.86 85.30 o -12 2 1 37898.72 38023.47 750.20 o -10 2 1 785.05 883.63 40.45 o -8 2 1 12625.29 13911.84 252.68 o -6 2 1 8500.74 8842.67 130.33 o -4 2 1 3245.63 2750.85 77.91 o -2 2 1 20124.32 19102.24 225.76 o 0 2 1 1754.38 1530.11 85.82 o 2 2 1 6142.69 6071.68 101.37 o 4 2 1 17006.75 16818.96 388.05 o 6 2 1 21329.73 19728.55 299.62 o 8 2 1 1239.34 1242.60 29.17 o 10 2 1 8501.68 8269.69 247.82 o 12 2 1 5852.40 5742.27 106.76 o 14 2 1 599.07 474.46 39.86 o 16 2 1 6597.59 6336.48 155.00 o 18 2 1 5104.48 4709.24 229.23 o 20 2 1 1090.21 1114.67 51.74 o 22 2 1 328.40 232.77 40.60 o 24 2 1 313.62 270.85 56.51 o 26 2 1 186.52 262.26 77.62 o 28 2 1 16412.91 16763.15 498.24 o 30 2 1 110.08 98.63 79.49 o 32 2 1 16.89 26.53 33.41 o 34 2 1 473.00 419.48 142.82 o 36 2 1 402.14 386.79 76.69 o 38 2 1 13.81 52.05 79.15 o 40 2 1 3266.30 3326.09 272.19 o 42 2 1 1080.63 811.92 274.59 o 44 2 1 14.64 32.76 100.12 o -43 3 1 895.06 916.08 114.22 o -41 3 1 137.69 117.85 33.65 o -39 3 1 86.20 100.00 65.68 o -37 3 1 1354.84 1428.68 220.82 o -35 3 1 6526.40 6317.51 302.88 o -33 3 1 1176.21 1122.12 124.38 o -31 3 1 14.51 -22.90 29.89 o -29 3 1 73.39 75.38 37.05 o -27 3 1 1931.47 1980.38 190.10 o -25 3 1 2069.14 2026.21 182.50 o -23 3 1 17452.33 18347.06 842.57 o -21 3 1 6205.71 6182.47 217.47 o -19 3 1 1312.13 1230.57 72.24 o -17 3 1 4185.99 4282.80 110.29 o -15 3 1 2910.73 2988.11 91.93 o -13 3 1 20468.75 20236.34 493.07 o -11 3 1 7623.99 7586.27 161.82 o -9 3 1 8577.75 8391.00 180.32 o -7 3 1 1106.48 1067.92 52.93 o -5 3 1 5224.99 5163.79 117.76 o -3 3 1 16691.35 19123.04 402.60 o -1 3 1 7709.47 7178.96 167.64 o 1 3 1 7972.11 7470.83 185.93 o 3 3 1 2949.37 2841.52 193.79 o 5 3 1 3496.00 3026.81 144.51 o 7 3 1 5474.87 5502.81 199.60 o 9 3 1 251.97 208.94 29.08 o 11 3 1 4674.46 4223.31 117.98 o 13 3 1 2523.91 2609.41 129.86 o 15 3 1 2665.47 2611.17 130.35 o 17 3 1 10331.08 10305.91 252.22 o 19 3 1 17380.86 17803.46 500.19 o 21 3 1 6437.76 6335.63 231.92 o 23 3 1 780.01 683.38 154.51 o 25 3 1 3777.55 3622.96 301.42 o 27 3 1 4330.35 4387.26 346.45 o 29 3 1 6107.14 6240.48 306.25 o 31 3 1 632.96 757.64 73.07 o 33 3 1 20.34 5.40 37.65 o 35 3 1 795.87 532.55 102.34 o 37 3 1 668.49 492.76 149.79 o 39 3 1 3424.69 3344.22 354.14 o 41 3 1 2924.33 2765.81 432.60 o -38 4 1 1639.06 1918.14 231.15 o -36 4 1 2501.15 2499.21 204.41 o -34 4 1 1246.63 1030.67 270.08 o -32 4 1 1502.28 1209.77 202.17 o -30 4 1 29.43 59.42 45.85 o -28 4 1 1105.17 870.15 237.44 o -26 4 1 5375.78 5346.39 438.23 o -24 4 1 8240.63 7728.91 496.07 o -22 4 1 510.09 401.09 206.02 o -20 4 1 1044.16 1098.93 72.85 o -18 4 1 1427.44 1268.88 140.17 o -16 4 1 30.72 68.83 34.89 o -14 4 1 1018.88 1000.85 92.01 o -12 4 1 7821.87 7903.73 267.63 o -10 4 1 7993.77 7989.83 260.41 o -8 4 1 9454.51 9434.06 315.78 o -6 4 1 4501.83 4478.85 154.94 o -4 4 1 9.35 52.25 22.79 o -2 4 1 51.63 138.04 80.64 o 0 4 1 13537.77 13367.58 426.58 o 2 4 1 7937.97 7577.10 211.88 o 4 4 1 18323.35 18929.33 611.00 o 6 4 1 949.65 1039.38 139.22 o 8 4 1 8657.12 9060.37 306.91 o 10 4 1 210.97 196.77 403.31 o 12 4 1 15056.93 15993.22 520.94 o 14 4 1 1972.07 1982.33 114.71 o 16 4 1 15647.04 15344.10 483.96 o 18 4 1 6592.11 6799.38 223.47 o 20 4 1 1137.88 1196.40 80.95 o 22 4 1 446.03 403.66 101.95 o 24 4 1 1903.10 1994.61 184.15 o 26 4 1 1844.98 1994.52 90.40 o 28 4 1 3360.03 3705.14 217.76 o 30 4 1 4641.50 4819.53 316.10 o 32 4 1 1773.41 1976.26 181.93 o 34 4 1 114.94 91.92 48.71 o 36 4 1 349.03 216.73 74.82 o 38 4 1 834.78 680.66 241.25 o -33 5 1 1196.59 1208.29 188.15 o -31 5 1 1191.68 1494.62 221.56 o -29 5 1 237.35 191.68 105.61 o -27 5 1 5912.44 6673.89 339.16 o -25 5 1 2241.82 2181.11 231.04 o -23 5 1 1471.44 1422.39 437.69 o -21 5 1 6564.81 6578.29 306.27 o -19 5 1 6426.58 6388.76 286.86 o -17 5 1 784.66 645.11 54.62 o -15 5 1 8833.57 8896.30 361.71 o -13 5 1 1620.45 1758.79 111.38 o -11 5 1 6224.42 6681.00 289.45 o -9 5 1 15339.02 15550.46 649.45 o -7 5 1 1831.72 1825.85 85.29 o -5 5 1 1743.69 1698.57 100.52 o -3 5 1 729.55 768.52 99.24 o -1 5 1 61.19 44.68 48.00 o 1 5 1 14452.92 15605.18 454.15 o 3 5 1 18224.52 19335.47 557.09 o 5 5 1 1066.38 1040.36 99.49 o 7 5 1 41.86 76.29 27.39 o 9 5 1 713.18 673.35 83.79 o 11 5 1 103.99 7.42 101.74 o 13 5 1 8513.67 8377.30 342.48 o 15 5 1 6464.38 6775.42 290.45 o 17 5 1 1838.14 1786.88 123.84 o 19 5 1 616.56 270.90 228.43 o 21 5 1 2424.98 2493.24 493.99 o 23 5 1 653.62 353.69 320.31 o 25 5 1 2992.89 2835.77 403.65 o 27 5 1 4792.58 4385.55 921.05 o 29 5 1 256.38 170.98 86.20 o 31 5 1 1744.81 1446.03 418.74 o -24 6 1 576.23 338.11 149.53 o -22 6 1 1981.76 2087.40 142.12 o -20 6 1 6179.55 6383.78 309.97 o -18 6 1 455.27 394.51 145.95 o -16 6 1 2985.83 3080.09 676.90 o -14 6 1 783.46 543.44 188.67 o -12 6 1 1447.61 1335.49 177.51 o -10 6 1 5709.20 5878.85 278.68 o -8 6 1 9005.05 9002.68 394.61 o -6 6 1 61.34 113.43 88.09 o -4 6 1 296.18 247.60 80.57 o -2 6 1 30.11 66.52 80.48 o 0 6 1 1809.15 1674.00 133.37 o 2 6 1 7064.32 7389.85 323.95 o 4 6 1 6576.79 6377.94 289.49 o 6 6 1 1822.51 1829.07 148.88 o 8 6 1 26.39 53.00 124.26 o 10 6 1 4.04 50.52 153.45 o 12 6 1 1343.86 2331.03 1069.92 o 14 6 1 8983.24 9585.05 456.07 o 16 6 1 1395.35 1346.95 225.43 o 18 6 1 108.06 -4.19 53.25 o 20 6 1 3639.03 3501.31 200.90 o 22 6 1 1839.50 1761.17 313.61 o -48 0 2 3504.60 3921.71 791.12 o -46 0 2 1765.69 1957.31 322.09 o -44 0 2 8210.20 8746.84 749.99 o -42 0 2 818.84 755.08 210.87 o -40 0 2 3936.77 3847.93 318.70 o -38 0 2 3167.16 3201.60 350.27 o -36 0 2 21315.29 21359.73 1286.19 o -34 0 2 17941.78 19377.45 646.48 o -32 0 2 375.86 378.76 63.48 o -30 0 2 9933.85 9886.72 543.02 o -28 0 2 5039.37 5053.89 134.35 o -26 0 2 23999.42 24375.74 648.11 o -24 0 2 53145.15 54113.60 1155.66 o -22 0 2 2587.89 2099.44 77.95 o -20 0 2 267.70 285.38 37.42 o -18 0 2 44501.63 43897.50 722.37 o -16 0 2 13149.84 12408.07 201.79 o -14 0 2 16913.82 16048.87 353.88 o -12 0 2 22827.78 22113.26 254.11 o -10 0 2 7680.84 8064.55 108.59 o -8 0 2 24714.36 24894.31 873.27 o -6 0 2 32312.01 31927.02 636.08 o -4 0 2 2719.59 2920.23 107.21 o -2 0 2 6562.54 6678.19 154.73 o 0 0 2 838.18 748.07 72.92 o 2 0 2 64953.93 58538.60 1633.84 o 8 0 2 16442.58 15663.13 196.84 o 10 0 2 322.62 317.44 25.06 o 12 0 2 535.88 377.09 52.59 o 14 0 2 3231.07 3032.35 52.18 o 16 0 2 62556.93 60047.97 1373.56 o 18 0 2 8176.13 6957.43 137.16 o 20 0 2 30304.29 31363.66 674.99 o 22 0 2 588.70 550.94 43.88 o 24 0 2 3687.29 3514.42 248.12 o 26 0 2 133.64 184.34 90.63 o 28 0 2 15182.45 15789.07 735.97 o 30 0 2 15659.71 14940.11 635.75 o 32 0 2 2666.21 2666.82 201.86 o 34 0 2 6449.97 6523.57 400.03 o 36 0 2 2782.60 2543.47 316.62 o 38 0 2 225.94 153.42 79.94 o 40 0 2 4304.28 4290.47 376.61 o 42 0 2 212.65 85.34 69.32 o 44 0 2 3384.49 3216.70 205.48 o -47 1 2 7579.90 8128.43 345.38 o -45 1 2 3941.82 3984.87 362.21 o -43 1 2 385.69 325.86 108.99 o -41 1 2 171.08 143.80 53.65 o -39 1 2 1126.69 1031.06 54.76 o -37 1 2 2114.32 1960.29 106.73 o -35 1 2 17648.15 18538.70 528.52 o -33 1 2 2828.07 2859.74 134.86 o -31 1 2 5603.51 5731.67 168.39 o -29 1 2 10431.31 10531.81 268.32 o -27 1 2 142.98 137.99 15.72 o -25 1 2 18269.57 17730.18 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