#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:51:43 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181109 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/89/2218913.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_2218913_Fobs loop_ _publ_author_name 'Li, Jiang-Sheng' 'Fan, Mei-Lian' 'Li, Wen-Sheng' 'Liu, Wei-Dong' _publ_section_title ; 4-(4-Nitrobenzenesulfonamido)pyridinium trifluoroacetate ; _journal_coeditor_code BT2740 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1513 _journal_volume 64 _journal_year 2008 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 96.595 _cell_angle_gamma 90.000 _cell_length_a 5.6616 _cell_length_b 17.4971 _cell_length_c 16.1725 _exptl_crystal_F_000 800.00 _reflns_d_resolution_high 0.8405 _cod_data_source_file bt2740Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 71020B in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 187.51 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1 0 0 1017.50 965.89 24.13 o 2 0 0 0.69 -2.02 7.95 o 3 0 0 1037.88 1047.55 28.48 o 4 0 0 2274.70 2370.02 53.38 o 5 0 0 0.67 52.41 43.46 o 6 0 0 169.22 177.30 55.85 o 1 1 0 463.04 469.19 12.42 o 2 1 0 3540.04 3611.04 45.14 o 3 1 0 302.48 299.33 13.79 o 4 1 0 870.12 748.20 23.03 o 5 1 0 777.26 763.40 44.65 o 6 1 0 6.35 65.59 32.09 o 0 2 0 915.01 812.15 31.20 o 1 2 0 8090.94 7485.97 106.55 o 2 2 0 280.86 279.42 11.24 o 3 2 0 35.03 61.31 8.84 o 4 2 0 1212.59 1152.64 28.01 o 5 2 0 9.69 28.80 28.68 o 6 2 0 171.52 164.62 34.73 o 1 3 0 1265.09 1128.31 19.60 o 2 3 0 1211.21 1103.36 20.82 o 3 3 0 195.13 238.06 12.82 o 4 3 0 288.32 360.67 19.85 o 5 3 0 185.60 101.18 31.16 o 6 3 0 134.23 167.06 35.87 o 0 4 0 2159.23 2337.56 54.79 o 1 4 0 148.09 181.40 18.03 o 2 4 0 513.69 555.33 14.79 o 3 4 0 234.52 284.01 14.30 o 4 4 0 1024.23 927.22 25.83 o 5 4 0 119.16 197.72 37.81 o 6 4 0 3.39 65.93 31.90 o 1 5 0 1077.98 1075.07 30.78 o 2 5 0 64.50 78.18 9.24 o 3 5 0 316.61 319.62 14.84 o 4 5 0 482.65 416.98 44.98 o 6 5 0 153.18 189.87 35.82 o 0 6 0 284.29 227.86 31.67 o 1 6 0 1344.99 1155.95 31.36 o 2 6 0 315.54 307.65 19.56 o 3 6 0 816.37 803.18 20.36 o 4 6 0 7.43 27.10 17.72 o 5 6 0 36.33 52.92 25.78 o 6 6 0 0.26 55.81 35.81 o 1 7 0 37.84 48.92 13.86 o 2 7 0 327.12 354.70 23.74 o 3 7 0 1068.16 1025.08 27.67 o 4 7 0 132.26 138.17 20.73 o 5 7 0 532.96 544.94 35.58 o 6 7 0 121.60 142.62 39.54 o 0 8 0 417.12 512.87 28.33 o 1 8 0 181.79 209.37 19.62 o 2 8 0 741.03 741.06 31.04 o 3 8 0 185.33 192.49 33.04 o 4 8 0 1.75 40.90 23.09 o 5 8 0 27.65 24.02 26.35 o 6 8 0 24.74 113.01 85.91 o 1 9 0 1763.52 1579.08 42.93 o 2 9 0 718.33 632.42 28.97 o 3 9 0 115.93 157.63 33.74 o 4 9 0 227.16 281.19 49.92 o 5 9 0 45.07 24.18 28.09 o 6 9 0 89.73 227.20 113.67 o 0 10 0 26.04 75.69 20.54 o 1 10 0 716.52 666.19 31.27 o 2 10 0 2.92 23.29 18.57 o 3 10 0 451.33 458.59 41.93 o 4 10 0 120.78 67.40 34.33 o 5 10 0 63.67 -16.87 39.13 o 1 11 0 443.67 434.03 30.93 o 2 11 0 1.69 -4.58 19.76 o 3 11 0 0.47 21.26 32.94 o 4 11 0 59.36 58.25 36.38 o 5 11 0 105.19 89.09 67.96 o 0 12 0 45.85 49.38 23.96 o 1 12 0 68.83 72.28 23.79 o 2 12 0 13.80 35.03 23.09 o 3 12 0 718.08 654.24 48.05 o 4 12 0 180.55 184.48 50.87 o 5 12 0 0.63 -49.93 37.64 o 1 13 0 208.89 236.00 23.87 o 2 13 0 3.10 14.28 24.75 o 3 13 0 19.42 -13.00 35.59 o 4 13 0 1.95 -29.73 58.45 o 5 13 0 12.91 16.19 48.15 o 0 14 0 1070.31 1192.72 202.88 o 1 14 0 107.90 114.09 26.58 o 2 14 0 6.66 10.89 25.21 o 3 14 0 0.09 -35.29 32.01 o 4 14 0 237.68 197.77 50.14 o 1 15 0 4.64 7.88 21.47 o 2 15 0 129.35 103.54 39.14 o 3 15 0 94.30 51.80 40.13 o 4 15 0 24.10 -42.95 41.52 o 0 16 0 757.17 797.45 79.41 o 1 16 0 3.83 -10.43 22.37 o 2 16 0 55.30 68.63 39.05 o 3 16 0 98.22 88.89 43.40 o 4 16 0 8.43 -60.67 40.45 o 1 17 0 0.54 -26.74 23.14 o 2 17 0 7.60 -4.24 38.52 o 3 17 0 1.66 -56.48 37.65 o 0 18 0 8.45 -44.87 34.99 o 1 18 0 0.17 -29.32 34.50 o 2 18 0 12.05 -57.05 38.04 o 3 18 0 0.87 -19.53 110.61 o 2 19 0 44.90 -21.39 44.41 o 0 20 0 386.84 412.24 88.38 o 1 20 0 0.01 -66.95 44.63 o -6 1 1 1.10 69.61 32.93 o -5 1 1 26.55 5.04 28.99 o -4 1 1 468.42 480.55 17.83 o -3 1 1 2117.71 2004.15 30.37 o -1 1 1 8378.68 7854.07 112.59 o 0 1 1 435.13 381.64 10.95 o 1 1 1 3806.54 3577.07 60.93 o 2 1 1 557.47 575.62 13.22 o 4 1 1 16.62 -12.90 13.19 o 5 1 1 0.24 20.56 28.37 o -6 2 1 101.11 173.04 36.07 o -5 2 1 32.19 75.07 30.99 o -4 2 1 93.48 99.17 14.38 o -3 2 1 671.80 712.95 16.38 o -2 2 1 5.88 16.60 7.19 o -1 2 1 29225.13 27722.45 386.77 o 0 2 1 4.96 1.29 4.38 o 1 2 1 364.30 350.06 20.43 o 2 2 1 196.47 190.56 9.96 o 3 2 1 79.75 86.33 9.89 o 4 2 1 318.28 338.64 19.63 o 5 2 1 98.58 191.94 35.19 o 6 2 1 39.59 117.31 43.71 o -6 3 1 62.00 129.25 35.42 o -5 3 1 263.35 258.04 35.81 o -4 3 1 143.64 160.72 16.59 o -3 3 1 550.98 541.07 16.79 o -2 3 1 1927.93 1868.56 30.06 o -1 3 1 8148.82 8009.21 116.08 o 0 3 1 53.28 55.50 13.54 o 1 3 1 114.30 150.02 7.94 o 2 3 1 670.88 723.33 20.16 o 3 3 1 511.32 471.28 16.06 o 4 3 1 506.41 496.03 20.98 o 5 3 1 88.78 120.65 32.47 o 6 3 1 29.86 61.36 32.06 o -6 4 1 13.06 103.86 39.41 o -5 4 1 0.03 16.41 28.82 o -4 4 1 182.16 185.48 16.88 o -3 4 1 153.47 185.52 13.01 o -2 4 1 533.11 570.69 15.53 o -1 4 1 6503.79 6218.16 109.06 o 0 4 1 13997.64 13005.45 544.29 o 1 4 1 5394.56 5071.84 77.13 o 2 4 1 245.97 254.64 17.44 o 3 4 1 330.86 371.33 14.46 o 4 4 1 375.19 385.14 19.98 o 5 4 1 31.45 58.75 28.04 o 6 4 1 101.07 137.88 33.57 o -6 5 1 6.38 57.66 34.84 o -5 5 1 141.24 208.90 28.87 o -4 5 1 14.28 54.64 17.22 o -3 5 1 216.36 217.44 17.12 o -2 5 1 0.65 2.97 8.42 o -1 5 1 29.83 31.73 11.56 o 0 5 1 3600.36 4066.02 63.72 o 1 5 1 4358.81 4265.46 79.22 o 2 5 1 392.10 372.13 16.44 o 3 5 1 277.55 298.30 23.90 o 4 5 1 389.86 405.51 23.47 o 5 5 1 1171.19 1059.48 84.90 o 6 5 1 27.23 102.93 32.76 o -6 6 1 3.98 5.98 31.34 o -5 6 1 876.99 701.64 35.97 o -4 6 1 1218.37 1123.42 34.32 o -3 6 1 312.81 342.98 24.08 o -2 6 1 171.27 216.44 17.34 o -1 6 1 633.35 668.99 24.63 o 0 6 1 7591.12 7051.65 156.21 o 1 6 1 658.24 682.11 25.02 o 2 6 1 1725.75 1747.85 30.86 o 3 6 1 453.80 486.15 32.37 o 4 6 1 179.08 155.68 20.44 o 5 6 1 472.77 447.27 36.55 o 6 6 1 308.50 426.10 49.87 o -5 7 1 369.18 335.19 34.65 o -4 7 1 395.09 539.82 37.92 o -3 7 1 1.29 11.88 12.85 o -2 7 1 1278.73 1140.19 33.55 o 1 7 1 278.75 239.38 19.63 o 2 7 1 274.06 253.94 19.69 o 3 7 1 64.88 77.28 16.68 o 4 7 1 143.29 148.46 20.38 o 5 7 1 184.99 167.74 24.51 o -6 8 1 121.32 149.13 37.55 o -5 8 1 11.87 7.15 25.37 o -4 8 1 1858.06 1673.62 74.09 o -3 8 1 0.38 0.36 15.04 o -2 8 1 1421.49 1367.60 38.66 o -1 8 1 4249.17 4115.57 80.72 o 0 8 1 1025.42 1116.71 27.80 o 1 8 1 1529.34 1369.97 38.11 o 2 8 1 6.93 6.18 20.60 o 3 8 1 29.19 25.12 26.11 o 5 8 1 210.68 237.85 27.98 o 6 8 1 0.75 37.65 48.22 o -6 9 1 48.17 118.48 38.31 o -5 9 1 2.11 -22.87 25.85 o -4 9 1 189.94 198.88 42.11 o -3 9 1 17.09 21.55 17.55 o -2 9 1 29.85 32.65 17.13 o 0 9 1 1528.23 1435.43 33.65 o 1 9 1 1.51 24.08 16.87 o 2 9 1 25.02 29.52 16.86 o 3 9 1 92.15 184.81 36.28 o 4 9 1 0.67 -3.27 21.35 o 5 9 1 92.20 142.46 44.98 o -5 10 1 119.37 104.24 40.42 o -4 10 1 88.24 104.23 37.28 o -3 10 1 121.28 92.89 32.64 o -2 10 1 96.64 115.62 21.72 o -1 10 1 1.31 21.79 17.09 o 0 10 1 717.46 734.47 25.65 o 1 10 1 11.46 -2.80 17.96 o 2 10 1 45.03 42.20 19.46 o 3 10 1 553.83 518.22 44.74 o 4 10 1 83.51 96.33 37.18 o 5 10 1 7.96 -53.75 37.72 o -5 11 1 0.08 -47.73 37.83 o -4 11 1 130.45 98.40 38.91 o -3 11 1 251.42 271.55 40.80 o -1 11 1 492.32 515.58 31.51 o 0 11 1 242.03 265.10 21.25 o 1 11 1 10.87 39.80 21.76 o 2 11 1 5.11 36.32 21.85 o 3 11 1 191.74 226.52 39.51 o 4 11 1 60.37 11.09 37.75 o 5 11 1 81.69 15.94 43.31 o -5 12 1 31.97 -23.92 84.33 o -4 12 1 213.43 253.10 42.13 o -3 12 1 18.60 -15.24 32.73 o -2 12 1 565.61 517.40 33.37 o -1 12 1 62.11 48.41 22.81 o 0 12 1 7.80 26.36 19.64 o 2 12 1 22.41 -3.15 21.70 o 3 12 1 212.42 325.11 56.14 o 4 12 1 18.29 -20.87 36.73 o 5 12 1 6.19 -5.59 67.76 o -5 13 1 75.90 -19.17 53.15 o -4 13 1 106.59 83.31 39.60 o -3 13 1 86.47 100.67 35.14 o -2 13 1 397.56 493.59 42.07 o -1 13 1 24.41 12.63 19.25 o 0 13 1 1337.64 1245.21 38.07 o 1 13 1 269.88 380.25 38.67 o 2 13 1 62.07 83.80 35.84 o 3 13 1 515.68 532.80 50.64 o 4 13 1 9.74 -19.51 39.88 o 5 13 1 1.44 -80.92 96.53 o -4 14 1 100.34 53.99 39.95 o -3 14 1 352.78 355.93 49.73 o -2 14 1 3.45 40.20 26.08 o -1 14 1 25.89 -4.05 20.87 o 0 14 1 886.19 781.60 35.15 o 1 14 1 392.10 459.87 37.43 o 2 14 1 351.11 381.47 60.92 o 3 14 1 144.60 156.73 43.50 o 4 14 1 124.59 82.57 44.90 o -4 15 1 12.62 -57.76 38.51 o -3 15 1 4.57 18.72 43.22 o -2 15 1 82.87 122.89 29.96 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11.36 -48.60 46.08 o -6 0 2 175.03 178.30 54.31 o -5 0 2 923.46 973.25 68.46 o -4 0 2 182.33 205.95 26.91 o -3 0 2 287.98 360.99 18.05 o -2 0 2 5961.74 5923.93 126.80 o -1 0 2 3218.94 2868.41 63.07 o 0 0 2 1321.04 1494.57 50.80 o 1 0 2 1023.79 989.74 27.09 o 2 0 2 269.66 259.03 16.01 o 3 0 2 2855.34 2974.13 58.31 o 4 0 2 163.29 173.37 37.28 o 5 0 2 59.80 63.85 28.13 o 6 0 2 221.98 324.36 61.55 o -6 1 2 100.90 196.70 39.76 o -5 1 2 138.90 142.79 33.05 o -4 1 2 176.18 214.12 19.36 o -3 1 2 112.39 138.05 11.12 o -2 1 2 736.56 689.01 18.89 o -1 1 2 253.87 248.25 10.18 o 0 1 2 1387.29 1547.99 36.77 o 1 1 2 751.71 770.48 16.47 o 2 1 2 1585.46 1629.48 24.59 o 3 1 2 2226.06 2063.71 66.89 o 4 1 2 590.92 532.36 23.12 o 5 1 2 160.53 179.91 26.45 o 6 1 2 207.76 235.10 38.14 o -6 2 2 23.06 110.67 34.15 o -5 2 2 660.05 678.24 41.64 o -4 2 2 1103.55 1074.42 30.97 o -3 2 2 224.48 224.77 11.15 o -2 2 2 230.14 209.53 12.78 o -1 2 2 10335.83 9759.61 141.82 o 0 2 2 1318.53 1319.92 70.52 o 1 2 2 1571.55 1869.54 37.68 o 2 2 2 685.13 638.66 18.95 o 3 2 2 4.10 26.17 9.13 o 4 2 2 6.09 4.43 14.07 o 5 2 2 467.96 456.11 30.37 o 6 2 2 157.15 186.65 35.72 o -6 3 2 3.85 68.42 32.66 o -5 3 2 47.72 35.35 21.66 o -4 3 2 30.54 52.24 15.20 o -3 3 2 1635.52 1517.10 29.79 o -2 3 2 4096.90 4258.98 67.54 o -1 3 2 493.79 497.61 18.50 o 0 3 2 584.08 634.55 22.86 o 1 3 2 6123.16 5273.05 87.14 o 2 3 2 3454.62 3477.53 55.92 o 3 3 2 402.32 363.20 18.85 o 5 3 2 45.18 34.72 19.08 o 6 3 2 3.16 37.43 32.30 o -6 4 2 62.42 137.30 50.23 o -5 4 2 406.15 420.07 31.20 o -4 4 2 737.60 737.13 37.60 o -3 4 2 609.86 597.11 18.45 o -2 4 2 7.90 11.71 8.17 o -1 4 2 28441.91 27137.50 446.88 o 0 4 2 2707.63 2258.88 58.21 o 1 4 2 2302.03 2219.85 38.68 o 2 4 2 641.86 585.79 18.75 o 3 4 2 134.30 172.42 16.18 o 4 4 2 1.90 3.54 14.91 o 5 4 2 411.37 440.83 25.22 o 6 4 2 32.82 79.54 31.79 o -6 5 2 1.18 55.17 31.67 o -5 5 2 207.65 283.63 31.60 o -4 5 2 256.70 239.99 25.98 o -3 5 2 249.34 286.11 28.70 o -2 5 2 110.16 122.58 12.55 o -1 5 2 4201.64 3977.24 74.41 o 0 5 2 2204.55 2326.17 46.85 o 1 5 2 1249.89 1392.12 29.76 o 2 5 2 193.00 226.23 19.61 o 3 5 2 2002.99 1953.98 40.46 o 4 5 2 27.46 32.77 21.27 o 5 5 2 5.45 34.44 18.89 o 6 5 2 21.32 90.38 60.49 o -6 6 2 104.54 137.91 35.87 o -5 6 2 632.30 658.31 35.18 o -4 6 2 720.01 640.41 32.41 o -3 6 2 0.16 18.28 12.37 o -2 6 2 448.79 467.20 22.37 o -1 6 2 5199.02 5446.99 99.03 o 2 6 2 274.39 288.75 18.89 o 3 6 2 499.23 534.20 23.02 o 4 6 2 18.93 19.20 17.12 o 5 6 2 1.51 4.10 19.42 o -6 7 2 1.87 35.88 34.22 o -5 7 2 0.42 10.50 32.26 o -4 7 2 17.04 71.93 37.96 o -3 7 2 30.46 46.83 14.33 o -2 7 2 1861.41 1957.24 56.45 o -1 7 2 16164.67 16289.65 275.34 o 0 7 2 22.46 21.54 9.26 o 1 7 2 7.48 35.37 13.89 o 2 7 2 2209.14 2169.76 42.47 o 3 7 2 157.88 162.88 18.48 o 4 7 2 43.65 73.10 19.04 o 5 7 2 38.03 90.47 25.47 o 6 7 2 10.77 57.14 47.22 o -6 8 2 3.53 27.43 36.31 o -5 8 2 49.87 116.00 28.36 o -3 8 2 7.20 41.26 26.37 o -2 8 2 37.91 50.46 16.55 o -1 8 2 968.57 991.27 32.00 o 0 8 2 30.63 55.36 11.57 o 1 8 2 605.58 612.16 27.95 o 2 8 2 57.27 73.93 16.43 o 3 8 2 212.26 276.31 28.63 o 4 8 2 2.90 14.71 19.41 o 5 8 2 318.14 401.02 32.55 o 6 8 2 243.34 143.12 57.21 o -6 9 2 49.80 49.25 37.30 o -5 9 2 38.30 32.94 27.36 o -4 9 2 717.61 655.91 46.54 o -3 9 2 58.50 76.31 20.02 o -2 9 2 14.01 18.64 16.74 o -1 9 2 51.59 59.17 16.38 o 0 9 2 618.89 644.96 23.11 o 1 9 2 915.06 838.97 32.20 o 2 9 2 940.45 968.91 34.41 o 3 9 2 12.58 20.09 49.53 o 5 9 2 204.69 197.93 35.61 o -5 10 2 116.16 58.66 42.76 o -4 10 2 50.99 10.91 34.45 o -3 10 2 144.51 197.35 24.29 o -2 10 2 766.33 750.76 52.86 o -1 10 2 16.36 18.62 17.71 o 0 10 2 582.90 644.36 24.65 o 1 10 2 38.43 53.35 19.92 o 2 10 2 61.95 89.29 20.74 o 3 10 2 278.68 310.57 42.57 o 4 10 2 288.96 229.18 43.33 o 5 10 2 3.52 -31.48 87.07 o -5 11 2 147.71 155.16 46.60 o -4 11 2 10.69 -10.68 35.48 o -3 11 2 96.75 168.56 34.64 o -2 11 2 54.59 79.60 22.40 o -1 11 2 67.96 106.69 23.09 o 0 11 2 212.28 235.73 20.16 o 1 11 2 1623.88 1646.83 39.85 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