#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/02/2220282.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_2220282_Fobs loop_ _publ_author_name 'Wang, Ai-Rong' _publ_section_title ; Bis[4-(2-nitrobenzenesulfonamido)pyridinium] hexafluorosilicate ; _journal_coeditor_code LX2077 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2405 _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 110.950 _cell_angle_gamma 90.000 _cell_length_a 22.6910 _cell_length_b 8.5240 _cell_length_c 14.7760 _exptl_crystal_F_000 1432.00 _reflns_d_resolution_high 0.7694 _[local]_cod_data_source_file lx2077Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' R81108F IN C2/C' _shelx_refln_list_code 4 _shelx_F_calc_maximum 305.47 _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 2 0 0 9135.05 8691.39 141.94 o 4 0 0 4916.91 4505.87 68.76 o 6 0 0 93310.52 91563.63 1439.76 o 8 0 0 44847.32 46000.75 1375.41 o 10 0 0 271.36 313.81 43.14 o 12 0 0 4316.90 4222.02 196.72 o 14 0 0 3503.71 3936.86 228.69 o 16 0 0 27397.27 27260.95 1589.35 o 18 0 0 1758.20 1589.13 120.14 o 20 0 0 15.28 -14.43 31.50 o 22 0 0 2648.97 2447.13 209.57 o 24 0 0 2423.50 2381.28 112.54 o 26 0 0 2312.68 2834.27 265.60 o 1 1 0 2.36 22.42 11.48 o 3 1 0 6522.33 6220.63 76.53 o 5 1 0 11924.27 11407.26 91.03 o 7 1 0 13097.77 14330.01 128.08 o 9 1 0 1293.15 1148.31 18.82 o 11 1 0 7552.03 7965.66 224.01 o 13 1 0 2370.68 2526.13 168.79 o 15 1 0 8.99 59.71 37.59 o 17 1 0 781.68 771.38 70.73 o 19 1 0 1724.64 1774.22 78.21 o 21 1 0 1663.15 1664.88 72.00 o 23 1 0 91.91 123.08 30.49 o 25 1 0 304.98 239.87 61.83 o 27 1 0 65.97 65.88 53.99 o 0 2 0 24966.39 23300.98 431.60 o 2 2 0 8844.86 9231.59 139.23 o 4 2 0 5373.69 5417.34 66.39 o 6 2 0 8129.63 8029.14 102.00 o 8 2 0 4193.63 4261.45 67.73 o 10 2 0 40.25 65.68 14.76 o 12 2 0 1347.19 1296.64 82.86 o 14 2 0 450.44 389.03 53.44 o 16 2 0 2261.19 2142.63 77.16 o 18 2 0 4209.33 4274.40 174.48 o 20 2 0 982.99 1195.28 86.03 o 22 2 0 124.52 133.11 48.50 o 24 2 0 151.48 204.45 70.81 o 26 2 0 79.81 43.49 15.85 o 1 3 0 3865.69 3919.00 51.13 o 3 3 0 9888.81 9881.08 84.28 o 5 3 0 480.63 524.35 21.05 o 7 3 0 5567.73 6040.32 118.31 o 9 3 0 4194.40 4746.00 121.50 o 11 3 0 16.35 8.39 16.85 o 13 3 0 8924.50 8491.36 277.62 o 15 3 0 6862.80 6690.46 271.75 o 17 3 0 2258.12 1975.61 84.28 o 19 3 0 3457.21 3214.44 137.54 o 21 3 0 1.54 26.13 16.27 o 23 3 0 6.08 6.52 50.16 o 25 3 0 3129.06 3410.51 261.11 o 0 4 0 367.30 543.95 27.67 o 2 4 0 1137.36 1093.40 26.58 o 4 4 0 716.33 831.67 43.36 o 6 4 0 1055.12 1021.31 63.03 o 8 4 0 163.99 242.44 18.20 o 10 4 0 16.76 14.27 17.51 o 12 4 0 11355.51 11977.67 382.11 o 14 4 0 3991.18 3977.84 222.60 o 16 4 0 1305.34 1152.64 101.96 o 18 4 0 108.82 102.50 27.96 o 20 4 0 73.56 78.73 52.51 o 22 4 0 751.40 570.88 97.83 o 24 4 0 70.13 12.30 59.13 o 1 5 0 2123.14 2092.45 46.35 o 3 5 0 5304.30 5451.54 116.54 o 5 5 0 1331.25 1266.79 71.32 o 7 5 0 1581.72 1575.69 69.77 o 9 5 0 6599.84 7172.94 233.15 o 11 5 0 1455.27 1345.15 75.29 o 13 5 0 1988.09 1980.71 85.73 o 15 5 0 2.07 20.92 39.66 o 17 5 0 613.60 669.11 75.04 o 19 5 0 3.46 2.14 25.58 o 21 5 0 772.43 686.54 124.31 o 23 5 0 328.73 263.73 81.50 o 0 6 0 9935.36 10541.78 324.36 o 2 6 0 5088.48 4899.26 92.94 o 4 6 0 304.66 282.68 31.36 o 6 6 0 0.25 3.39 17.55 o 8 6 0 209.03 167.13 31.78 o 10 6 0 137.81 122.25 37.04 o 12 6 0 82.55 85.64 29.10 o 14 6 0 324.37 140.19 76.03 o 16 6 0 4.28 7.03 29.64 o 18 6 0 4.14 54.79 59.58 o 20 6 0 20.05 34.70 40.77 o 22 6 0 372.81 304.68 173.47 o 1 7 0 13835.25 14074.46 357.74 o 3 7 0 720.95 780.45 22.87 o 5 7 0 138.55 161.11 17.11 o 7 7 0 2474.85 2494.95 119.44 o 9 7 0 538.77 539.99 62.75 o 11 7 0 4748.84 4849.66 233.91 o 13 7 0 2873.46 2998.04 137.50 o 15 7 0 471.90 461.68 137.29 o 17 7 0 4052.45 4095.93 534.77 o 19 7 0 589.14 528.45 139.41 o 21 7 0 89.68 101.54 53.28 o 0 8 0 136.52 132.26 20.63 o 2 8 0 638.07 573.36 38.35 o 4 8 0 68.38 90.77 27.85 o 6 8 0 19.44 30.83 10.90 o 8 8 0 320.01 325.23 48.61 o 10 8 0 280.83 261.29 54.57 o 12 8 0 47.47 2.79 26.41 o 14 8 0 283.38 287.97 118.57 o 16 8 0 7.25 -24.00 120.18 o 18 8 0 49.91 39.84 30.64 o 1 9 0 2230.59 2246.58 157.23 o 3 9 0 239.54 201.61 47.26 o 5 9 0 104.56 53.15 19.82 o 7 9 0 8.90 20.12 12.60 o 9 9 0 626.36 641.10 77.51 o 11 9 0 17.72 29.77 16.91 o 13 9 0 417.60 469.19 59.31 o 15 9 0 566.87 459.89 152.48 o 0 10 0 0.84 34.36 35.28 o 2 10 0 218.19 149.23 59.22 o 4 10 0 771.98 923.69 77.87 o 6 10 0 61.77 62.02 27.83 o 8 10 0 677.99 647.32 68.56 o 10 10 0 17.69 2.14 22.53 o 1 11 0 3.58 16.56 14.92 o 3 11 0 62.11 67.88 23.80 o -27 1 1 1867.37 1797.09 139.48 o -25 1 1 395.12 402.72 71.93 o -23 1 1 1260.71 1152.88 83.04 o -21 1 1 6318.97 5750.08 239.86 o -19 1 1 465.66 498.44 59.64 o -17 1 1 16.30 -23.46 39.58 o -15 1 1 481.88 430.98 75.05 o -13 1 1 3685.88 4046.00 108.28 o -11 1 1 11039.96 11769.30 298.86 o -9 1 1 10.01 20.93 10.78 o -7 1 1 58492.10 57356.63 488.14 o -5 1 1 60654.66 57468.78 1028.41 o -3 1 1 413.96 353.13 16.96 o -1 1 1 1801.03 1693.95 21.34 o 1 1 1 34455.15 32630.53 1879.14 o 3 1 1 3001.81 2753.46 38.92 o 5 1 1 5545.77 5130.32 72.73 o 7 1 1 2781.81 2527.18 35.52 o 9 1 1 4110.63 3814.24 49.23 o 11 1 1 8552.92 8941.52 249.34 o 13 1 1 891.62 777.23 52.89 o 15 1 1 2940.06 2897.50 100.54 o 17 1 1 1904.92 1722.71 86.58 o 19 1 1 137.69 176.64 22.93 o 21 1 1 795.00 691.82 84.49 o 23 1 1 268.67 351.63 79.31 o 25 1 1 3811.50 4136.73 295.22 o -26 2 1 547.51 501.72 71.25 o -24 2 1 381.19 335.10 101.46 o -22 2 1 1190.22 1125.26 80.79 o -20 2 1 185.85 181.43 29.28 o -18 2 1 4359.68 4040.10 164.30 o -16 2 1 0.17 32.80 17.15 o -14 2 1 6325.30 6343.39 156.45 o -12 2 1 2498.13 2387.61 55.20 o -10 2 1 210.07 197.45 31.10 o -8 2 1 5866.13 5968.60 63.57 o -6 2 1 3989.66 4018.48 40.05 o -4 2 1 2059.12 2119.01 22.84 o -2 2 1 54181.61 48290.19 1414.40 o 0 2 1 30.49 24.50 12.61 o 2 2 1 3832.02 4089.50 36.56 o 4 2 1 316.34 262.17 9.06 o 6 2 1 1.48 -0.01 10.33 o 8 2 1 5762.22 5709.39 73.44 o 10 2 1 646.91 579.37 33.17 o 12 2 1 325.74 383.16 34.35 o 14 2 1 4675.69 4742.96 141.37 o 16 2 1 558.29 588.63 69.29 o 18 2 1 1056.25 981.63 88.69 o 20 2 1 1.49 26.12 11.74 o 22 2 1 76.94 73.90 17.28 o 24 2 1 488.59 565.41 102.50 o 26 2 1 263.82 253.34 71.42 o -25 3 1 501.57 296.75 75.04 o -23 3 1 207.35 166.26 57.37 o -21 3 1 10.08 12.02 20.04 o -19 3 1 3440.72 3814.69 99.20 o -17 3 1 40.03 30.26 9.84 o -15 3 1 77.71 104.80 15.89 o -13 3 1 974.92 947.38 78.56 o -11 3 1 36.48 27.09 5.69 o -9 3 1 1460.30 1478.67 45.90 o -7 3 1 7443.12 7011.67 107.82 o -5 3 1 4.55 27.69 15.43 o -3 3 1 1249.68 1210.36 18.28 o -1 3 1 490.18 347.65 20.27 o 1 3 1 20.62 42.36 9.07 o 3 3 1 2023.68 2153.01 38.76 o 5 3 1 624.43 548.23 19.27 o 7 3 1 3487.84 3841.60 130.49 o 9 3 1 102.45 109.47 10.09 o 11 3 1 1.63 13.03 14.00 o 13 3 1 33.81 31.47 34.82 o 15 3 1 1493.33 1546.31 56.44 o 17 3 1 11.89 1.05 25.13 o 19 3 1 422.65 412.22 45.44 o 21 3 1 334.32 307.82 63.67 o 23 3 1 1290.88 1172.18 150.69 o 25 3 1 20.19 12.74 19.35 o -26 4 1 51.74 54.17 36.16 o -24 4 1 26.76 67.05 42.72 o -22 4 1 192.50 137.92 40.03 o -20 4 1 3047.73 2875.29 192.43 o -18 4 1 4629.59 4575.93 273.07 o -16 4 1 80.92 104.46 36.42 o -14 4 1 484.23 433.07 46.26 o -12 4 1 266.41 231.01 32.19 o -10 4 1 1241.70 1134.54 62.52 o -8 4 1 279.81 248.73 23.75 o -6 4 1 2463.80 2282.94 61.57 o -4 4 1 6702.07 7599.20 179.84 o -2 4 1 5985.81 5525.77 56.52 o 0 4 1 4653.11 4821.71 55.93 o 2 4 1 8018.70 8354.27 96.71 o 4 4 1 7281.28 7644.04 178.47 o 6 4 1 11782.64 11721.50 362.96 o 8 4 1 7822.79 8077.74 140.75 o 10 4 1 2569.86 2859.53 79.52 o 12 4 1 1097.43 959.41 91.52 o 14 4 1 2583.13 2397.15 101.63 o 16 4 1 293.17 273.28 58.90 o 18 4 1 429.20 391.63 46.49 o 20 4 1 441.95 466.37 94.03 o 22 4 1 2628.20 2391.39 326.85 o 24 4 1 653.58 456.02 150.72 o -25 5 1 10.14 -119.35 123.86 o -23 5 1 136.90 119.44 41.42 o -21 5 1 730.48 788.09 135.48 o -19 5 1 1821.76 1799.10 159.16 o -17 5 1 37.10 18.66 14.22 o -15 5 1 2957.22 2765.58 137.08 o -13 5 1 450.16 422.06 59.59 o -11 5 1 2513.93 2502.90 87.78 o -9 5 1 30.80 42.69 94.15 o -7 5 1 177.31 185.45 62.90 o -5 5 1 0.03 7.39 7.13 o -3 5 1 242.46 249.98 17.73 o -1 5 1 978.26 830.08 35.20 o 1 5 1 13605.61 14375.42 211.75 o 3 5 1 520.10 511.79 24.49 o 5 5 1 4481.21 4543.41 72.97 o 7 5 1 1106.09 1312.53 130.78 o 9 5 1 511.39 510.93 59.26 o 11 5 1 54.82 83.66 43.73 o 13 5 1 2215.92 2272.68 127.58 o 15 5 1 3396.55 3553.31 166.93 o 17 5 1 1164.71 1543.66 276.42 o 19 5 1 30.43 24.51 32.16 o 21 5 1 53.30 72.25 40.95 o 23 5 1 26.07 39.32 32.81 o -22 6 1 395.88 301.24 114.35 o -20 6 1 119.62 172.01 246.33 o -18 6 1 732.55 639.82 127.86 o -16 6 1 1534.32 1434.06 131.20 o -14 6 1 2668.88 2638.89 95.17 o -12 6 1 543.80 575.69 88.20 o -10 6 1 4377.45 4449.93 208.69 o -8 6 1 1238.55 1260.52 66.98 o -6 6 1 8107.28 8052.74 210.92 o -4 6 1 129.40 117.21 16.16 o -2 6 1 3087.81 3007.68 63.01 o 0 6 1 2100.90 2001.27 41.39 o 2 6 1 11317.06 11654.10 213.73 o 4 6 1 258.71 249.17 26.48 o 6 6 1 1427.57 1458.38 106.32 o 8 6 1 58.71 59.65 32.06 o 10 6 1 2009.94 1739.04 101.74 o 12 6 1 374.25 340.65 80.78 o 14 6 1 2811.31 2645.76 171.93 o 16 6 1 163.45 89.24 56.66 o 18 6 1 3039.95 3329.59 131.07 o 20 6 1 1003.79 954.65 163.87 o 22 6 1 364.20 304.92 102.15 o -21 7 1 0.18 20.48 47.73 o -19 7 1 7.60 30.64 48.28 o -17 7 1 1328.48 1174.97 101.93 o -15 7 1 93.06 145.76 134.10 o -13 7 1 27.77 34.81 33.78 o -11 7 1 1190.24 1131.07 66.41 o -9 7 1 31.22 31.43 20.77 o -7 7 1 475.37 484.33 45.29 o -5 7 1 2431.97 2413.77 91.09 o -3 7 1 243.96 243.50 29.77 o -1 7 1 872.10 827.89 54.51 o 1 7 1 9.26 25.08 5.38 o 3 7 1 947.82 961.89 44.79 o 5 7 1 35.14 37.39 15.18 o 7 7 1 16.52 28.11 21.24 o 9 7 1 105.86 133.35 32.39 o 11 7 1 64.15 39.60 24.13 o 13 7 1 455.99 285.46 105.86 o 15 7 1 66.53 53.35 47.93 o 17 7 1 27.18 -1.35 30.92 o 19 7 1 599.78 619.86 86.27 o -18 8 1 1162.99 1032.70 114.11 o -16 8 1 130.37 129.16 58.05 o -14 8 1 218.00 222.49 71.87 o -12 8 1 0.84 8.52 9.56 o -10 8 1 535.10 656.47 95.32 o -8 8 1 1719.68 1575.32 57.86 o -6 8 1 4137.63 4210.42 179.67 o -4 8 1 439.84 451.86 34.28 o -2 8 1 9.35 11.31 14.52 o 0 8 1 3568.26 3616.40 78.88 o 2 8 1 6571.01 7200.08 203.58 o 4 8 1 827.89 955.61 59.01 o 6 8 1 1781.97 1828.78 79.68 o 8 8 1 48.68 50.86 17.46 o 10 8 1 386.70 293.50 82.66 o 12 8 1 134.66 109.03 32.39 o 14 8 1 957.50 887.46 154.32 o 16 8 1 174.41 138.95 63.73 o 18 8 1 1089.18 1405.88 298.75 o -15 9 1 32.17 36.59 68.58 o -13 9 1 513.75 528.49 64.66 o -11 9 1 239.19 257.74 55.55 o -9 9 1 5.74 -2.35 41.75 o -7 9 1 120.36 88.87 76.78 o -5 9 1 0.14 4.13 13.58 o -3 9 1 1802.99 1934.80 129.56 o -1 9 1 896.48 878.99 64.74 o 1 9 1 149.59 154.50 44.95 o 3 9 1 1.30 0.43 14.49 o 5 9 1 7.42 17.23 16.40 o 7 9 1 1030.61 1067.26 78.37 o 9 9 1 3.54 2.48 11.09 o 11 9 1 0.17 23.45 16.98 o 13 9 1 109.12 119.01 44.75 o 15 9 1 498.14 565.72 91.65 o -12 10 1 65.60 42.26 23.87 o -10 10 1 61.76 56.72 20.98 o -8 10 1 235.14 163.41 46.73 o -6 10 1 17.68 37.18 16.08 o -4 10 1 250.41 230.00 77.40 o -2 10 1 189.23 107.94 45.87 o 0 10 1 11.94 16.80 20.70 o 2 10 1 24.68 43.26 29.09 o 4 10 1 219.93 181.17 62.56 o 6 10 1 77.58 55.21 39.20 o 8 10 1 0.80 12.33 16.63 o 10 10 1 479.82 529.92 81.71 o -3 11 1 136.95 94.76 39.29 o -1 11 1 559.15 412.50 124.21 o 1 11 1 1987.74 2153.52 234.21 o -28 0 2 1996.55 2469.13 270.88 o -26 0 2 543.55 646.54 92.62 o -24 0 2 146.05 192.42 103.87 o -22 0 2 712.45 752.92 156.70 o -20 0 2 1086.29 997.02 111.56 o -18 0 2 2839.82 2821.66 140.10 o -16 0 2 2381.68 2314.36 108.51 o -14 0 2 2103.01 1846.14 92.39 o -12 0 2 18007.49 17456.85 625.36 o -10 0 2 105.02 111.58 21.57 o -8 0 2 27.86 22.51 25.29 o -6 0 2 19875.08 19700.18 338.85 o -4 0 2 22415.43 22106.64 290.77 o -2 0 2 7301.34 7145.67 121.41 o 0 0 2 9.28 25.94 8.22 o 2 0 2 57335.66 54891.30 1243.05 o 6 0 2 156.85 160.45 17.99 o 8 0 2 34655.91 34427.85 722.01 o 10 0 2 15341.83 16921.55 769.73 o 12 0 2 13859.53 15234.16 414.32 o 14 0 2 38.12 99.90 30.46 o 16 0 2 81.49 130.52 45.34 o 20 0 2 12948.06 13587.83 5295.12 o 22 0 2 907.06 853.55 127.90 o 24 0 2 689.14 525.76 132.77 o 26 0 2 1376.07 1317.10 173.38 o -27 1 2 1052.63 1061.19 104.81 o -25 1 2 54.95 64.83 15.53 o -23 1 2 92.77 162.46 45.61 o -21 1 2 92.56 78.57 35.06 o -19 1 2 111.22 138.93 39.48 o -17 1 2 386.42 453.60 72.11 o -15 1 2 509.46 588.29 77.14 o -13 1 2 160.73 138.33 27.48 o -11 1 2 4346.96 4570.62 51.01 o -9 1 2 4416.26 5241.06 46.55 o -7 1 2 125.71 118.53 16.89 o -5 1 2 4459.16 5042.80 92.66 o -3 1 2 835.51 719.20 22.07 o -1 1 2 51903.80 51794.64 1173.04 o 1 1 2 1.52 5.94 7.15 o 3 1 2 2775.42 2692.96 35.97 o 5 1 2 3075.86 2964.13 50.06 o 7 1 2 1746.45 1976.01 41.90 o 9 1 2 1398.25 1513.12 47.49 o 11 1 2 610.55 613.90 39.60 o 13 1 2 1503.09 1609.96 103.36 o 15 1 2 461.02 453.88 51.74 o 17 1 2 1141.66 1108.98 88.62 o 19 1 2 2043.62 2046.80 155.94 o 21 1 2 3.63 -4.96 17.91 o 23 1 2 1811.16 1745.55 161.89 o 25 1 2 1533.91 1523.59 154.37 o -26 2 2 922.41 1067.08 98.66 o -24 2 2 14.01 41.35 18.22 o -22 2 2 17.54 39.22 33.11 o -20 2 2 2442.82 2327.93 156.16 o -18 2 2 562.31 621.93 56.81 o -16 2 2 60.83 89.91 31.95 o -14 2 2 8212.54 8532.59 217.33 o -12 2 2 137.13 113.61 18.18 o -10 2 2 989.96 1098.73 20.79 o -8 2 2 6015.10 6221.74 64.56 o -6 2 2 1667.07 1822.29 52.57 o -4 2 2 72317.94 67601.67 1567.94 o 0 2 2 7338.56 8030.40 157.55 o 2 2 2 4449.04 4694.12 72.76 o 4 2 2 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