#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/26/2212698.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_2212698_Fobs loop_ _publ_author_name 'Chen, Jiao-Jiao' 'Guo, Ming-Lin' _publ_section_title ; Pyridinium 4-carboxy-2-nitrobenzoate ; _journal_coeditor_code SJ2218 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1400 _journal_page_last o1401 _journal_volume 63 _journal_year 2007 _space_group_IT_number 9 _symmetry_space_group_name_Hall 'C -2yc' _symmetry_space_group_name_H-M 'C 1 c 1' _cell_angle_alpha 90.000 _cell_angle_beta 126.051 _cell_angle_gamma 90.000 _cell_length_a 14.6070 _cell_length_b 11.9040 _cell_length_c 9.2570 _exptl_crystal_F_000 600.00 _reflns_d_resolution_high 0.8403 _[local]_cod_data_source_file sj2218Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 70110A in Cc Cc' _shelx_refln_list_code 4 _shelx_f_calc_maximum 261.94 _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' 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 0 113.27 85.65 2.42 o 4 0 0 1031.96 934.40 20.54 o 6 0 0 1518.37 1494.45 23.80 o 8 0 0 2639.43 2677.59 41.60 o 10 0 0 785.28 748.05 26.44 o 12 0 0 1404.81 1488.66 47.16 o 14 0 0 73.96 62.17 9.74 o 1 1 0 1160.96 1137.60 22.03 o 3 1 0 5727.76 5457.36 101.51 o 5 1 0 612.38 553.71 7.60 o 7 1 0 424.64 414.97 6.50 o 9 1 0 368.16 367.61 7.12 o 11 1 0 713.24 749.66 19.32 o 13 1 0 120.36 112.82 7.83 o 0 2 0 1314.47 1151.58 32.15 o 2 2 0 1381.67 1309.60 15.69 o 4 2 0 4640.54 4761.24 55.17 o 6 2 0 325.07 298.78 4.97 o 8 2 0 97.59 96.45 2.91 o 10 2 0 120.59 145.89 9.80 o 12 2 0 304.48 315.10 22.17 o 1 3 0 1334.64 1194.86 16.39 o 3 3 0 1717.93 1700.78 20.52 o 5 3 0 1218.80 1249.09 18.67 o 7 3 0 767.12 859.41 11.82 o 9 3 0 46.60 42.84 3.30 o 11 3 0 159.71 168.86 8.85 o 13 3 0 40.84 39.29 5.72 o 0 4 0 279.82 209.86 8.97 o 2 4 0 706.76 751.76 11.76 o 4 4 0 390.44 399.48 6.07 o 6 4 0 970.28 1080.14 14.23 o 8 4 0 145.62 146.19 3.83 o 10 4 0 29.80 32.30 4.30 o 12 4 0 34.66 37.86 5.25 o 1 5 0 2448.10 2486.68 39.45 o 3 5 0 151.55 147.56 3.14 o 5 5 0 12.55 8.81 1.30 o 7 5 0 30.67 27.83 2.02 o 9 5 0 211.79 207.54 5.59 o 11 5 0 129.63 143.64 7.63 o 13 5 0 3.19 7.55 4.94 o 0 6 0 1017.63 984.51 60.33 o 2 6 0 361.09 387.30 8.47 o 4 6 0 367.83 390.42 6.46 o 6 6 0 1971.47 1977.03 29.94 o 8 6 0 28.10 25.17 2.60 o 10 6 0 218.67 216.57 8.50 o 12 6 0 211.00 222.32 9.51 o 1 7 0 258.87 292.74 7.30 o 3 7 0 1376.31 1375.12 24.04 o 5 7 0 17.25 16.84 2.49 o 7 7 0 2.13 2.66 1.76 o 9 7 0 91.10 93.32 4.21 o 11 7 0 68.98 76.99 6.54 o 0 8 0 2067.32 2208.36 44.16 o 2 8 0 115.21 112.60 4.59 o 4 8 0 228.98 232.86 7.14 o 6 8 0 303.67 327.60 9.06 o 8 8 0 211.32 215.77 6.11 o 10 8 0 25.70 27.90 4.63 o 1 9 0 81.22 77.99 6.16 o 3 9 0 70.17 74.49 5.57 o 5 9 0 388.88 393.36 10.36 o 7 9 0 461.38 481.27 12.14 o 9 9 0 52.74 44.97 6.89 o 0 10 0 91.78 83.60 8.59 o 2 10 0 6.00 5.42 4.69 o 4 10 0 110.24 114.14 5.94 o 6 10 0 236.96 259.83 8.90 o 8 10 0 78.56 70.44 7.57 o 1 11 0 166.68 137.48 8.04 o 3 11 0 194.74 178.89 11.87 o 5 11 0 98.81 118.79 8.21 o 7 11 0 270.84 287.18 18.91 o 0 12 0 657.03 596.54 26.17 o 2 12 0 61.64 65.69 7.18 o 4 12 0 128.01 127.52 8.50 o 6 12 0 47.50 49.89 6.94 o 1 13 0 1.95 -4.34 7.67 o 3 13 0 67.02 61.71 7.32 o 5 13 0 29.01 34.91 6.66 o 0 14 0 13.35 7.23 8.59 o 2 14 0 13.26 20.57 6.55 o -13 1 1 155.22 151.33 15.90 o -11 1 1 62.08 69.02 9.03 o -9 1 1 202.06 199.29 4.98 o -7 1 1 1849.52 1873.98 22.95 o -5 1 1 364.66 412.70 6.76 o -3 1 1 4094.32 4141.87 54.07 o -1 1 1 3576.50 3467.36 97.80 o 1 1 1 1497.38 1531.34 24.75 o 3 1 1 3008.52 2995.39 35.20 o 5 1 1 717.41 762.47 14.21 o 7 1 1 707.30 702.22 13.25 o 9 1 1 556.26 543.27 9.93 o 11 1 1 62.71 63.15 6.29 o 13 1 1 49.46 55.31 6.68 o -14 2 1 42.13 55.64 6.53 o -12 2 1 92.31 93.92 6.43 o -10 2 1 133.46 137.19 5.45 o -8 2 1 1474.30 1595.78 33.83 o -6 2 1 1570.57 1641.31 20.10 o -4 2 1 4308.94 4349.91 50.34 o -2 2 1 14392.72 13952.91 367.63 o 0 2 1 5511.87 5308.39 68.50 o 2 2 1 957.58 1044.35 15.38 o 4 2 1 10698.54 11530.88 132.01 o 6 2 1 265.56 282.50 6.38 o 8 2 1 86.79 82.22 4.01 o 10 2 1 179.64 172.85 8.21 o 12 2 1 104.78 117.23 7.79 o -13 3 1 254.95 257.14 13.31 o -11 3 1 496.50 517.83 14.42 o -9 3 1 215.88 204.94 4.44 o -7 3 1 223.31 237.71 4.42 o -5 3 1 814.79 810.33 10.65 o -3 3 1 8887.71 8618.06 111.76 o -1 3 1 875.37 822.19 13.59 o 1 3 1 769.77 778.13 11.28 o 3 3 1 355.68 382.30 5.69 o 5 3 1 1567.55 1633.91 20.32 o 7 3 1 409.64 425.36 9.32 o 9 3 1 26.48 28.71 3.22 o 11 3 1 55.13 49.55 7.25 o -14 4 1 138.94 138.97 8.45 o -12 4 1 99.08 97.81 6.39 o -10 4 1 447.98 438.77 10.30 o -8 4 1 800.40 788.83 11.25 o -6 4 1 1600.07 1616.02 31.18 o -4 4 1 15.73 10.68 1.25 o -2 4 1 6698.48 6871.17 126.48 o 0 4 1 223.02 198.87 7.07 o 2 4 1 1505.96 1459.27 18.98 o 4 4 1 1206.83 1134.14 14.68 o 6 4 1 218.49 226.09 6.23 o 8 4 1 40.16 40.57 3.75 o 10 4 1 153.45 153.26 7.73 o 12 4 1 43.76 50.55 6.56 o -13 5 1 2.26 2.28 8.01 o -11 5 1 131.59 134.20 6.86 o -9 5 1 481.40 509.18 10.06 o -7 5 1 128.07 129.46 3.42 o -5 5 1 719.68 712.45 13.88 o -3 5 1 1070.15 1099.00 18.79 o -1 5 1 908.46 949.77 16.23 o 1 5 1 34.19 42.06 4.49 o 3 5 1 533.24 530.79 9.59 o 5 5 1 431.15 429.99 6.95 o 7 5 1 204.65 204.41 5.25 o 9 5 1 372.79 372.46 9.33 o 11 5 1 41.07 44.70 6.15 o -12 6 1 55.88 58.42 5.85 o -10 6 1 189.06 179.59 6.48 o -8 6 1 169.32 169.34 4.33 o -6 6 1 354.34 343.44 6.96 o -4 6 1 192.66 218.71 5.91 o -2 6 1 3726.91 4124.13 64.18 o 0 6 1 336.08 374.90 8.30 o 2 6 1 738.20 740.65 11.97 o 4 6 1 136.62 130.11 3.38 o 6 6 1 53.02 47.65 3.22 o 8 6 1 31.26 31.33 3.29 o 10 6 1 429.14 408.87 14.78 o -13 7 1 173.17 193.03 9.64 o -11 7 1 187.00 178.00 8.27 o -9 7 1 43.32 41.09 3.24 o -7 7 1 55.35 57.29 3.25 o -5 7 1 135.88 135.61 5.43 o -3 7 1 752.31 750.77 14.41 o -1 7 1 847.11 881.18 19.12 o 1 7 1 1225.12 1172.64 30.71 o 3 7 1 238.06 222.18 5.44 o 5 7 1 673.83 658.70 10.15 o 7 7 1 496.62 484.28 9.58 o 9 7 1 251.58 256.59 9.97 o 11 7 1 8.96 4.66 7.28 o -12 8 1 44.92 42.49 5.90 o -10 8 1 45.29 42.01 4.36 o -8 8 1 931.05 975.84 41.41 o -6 8 1 431.19 431.45 10.48 o -4 8 1 44.22 43.60 8.30 o -2 8 1 142.94 151.71 5.13 o 0 8 1 57.07 55.25 3.53 o 2 8 1 198.87 198.38 6.47 o 4 8 1 1332.27 1280.93 40.16 o 6 8 1 620.39 651.78 24.33 o 8 8 1 55.21 58.45 5.71 o 10 8 1 8.81 10.58 8.12 o -11 9 1 47.67 51.72 5.29 o -9 9 1 603.40 630.16 14.98 o -7 9 1 545.73 561.21 13.16 o -5 9 1 178.86 164.03 7.98 o -3 9 1 66.22 74.13 5.81 o -1 9 1 441.57 478.08 11.11 o 1 9 1 268.65 269.51 7.87 o 3 9 1 595.63 570.02 14.17 o 5 9 1 1321.20 1343.54 25.27 o 7 9 1 278.66 269.74 11.56 o 9 9 1 29.81 27.00 5.57 o -10 10 1 3.62 -2.88 9.64 o -8 10 1 446.54 458.26 16.75 o -6 10 1 8.60 2.69 4.35 o -4 10 1 221.24 237.35 10.01 o -2 10 1 36.97 35.55 5.22 o 0 10 1 64.52 60.23 9.85 o 2 10 1 36.07 34.31 6.63 o 4 10 1 1314.10 1377.66 26.13 o 6 10 1 9.31 -2.11 4.54 o 8 10 1 66.30 63.96 6.39 o -9 11 1 31.38 29.54 10.32 o -7 11 1 123.66 132.18 8.65 o -5 11 1 18.21 14.54 4.75 o -3 11 1 108.83 97.37 7.44 o -1 11 1 264.90 232.31 10.39 o 1 11 1 100.06 98.96 7.35 o 3 11 1 57.02 58.76 5.16 o 5 11 1 14.60 12.03 4.13 o 7 11 1 12.55 7.98 6.07 o -8 12 1 50.04 56.84 7.72 o -6 12 1 16.84 9.38 7.41 o -4 12 1 2.94 3.44 4.77 o -2 12 1 312.48 287.09 12.21 o 0 12 1 5.67 2.33 5.11 o 2 12 1 18.95 18.01 5.31 o 4 12 1 69.58 85.12 11.39 o 6 12 1 15.02 14.45 9.53 o -5 13 1 1.65 7.62 9.48 o -3 13 1 79.90 77.13 7.76 o -1 13 1 42.53 22.99 5.81 o 1 13 1 10.91 12.73 5.83 o 3 13 1 227.25 236.14 12.19 o -2 14 1 7.68 5.04 8.96 o 0 14 1 62.01 56.29 7.44 o -14 0 2 57.51 64.42 8.43 o -12 0 2 317.18 350.55 15.67 o -10 0 2 447.86 426.57 11.73 o -8 0 2 2586.57 2723.60 52.78 o -6 0 2 28.79 21.85 2.17 o -4 0 2 68615.16 70729.48 2049.38 o -2 0 2 4371.81 4131.53 110.47 o 0 0 2 2886.95 2821.53 52.65 o 2 0 2 2920.29 3180.98 83.75 o 4 0 2 1874.88 1711.74 48.13 o 6 0 2 61.88 57.01 8.28 o 8 0 2 4181.20 4138.32 100.82 o 10 0 2 37.39 32.84 7.54 o -15 1 2 145.42 147.75 8.63 o -13 1 2 39.10 39.96 4.78 o -11 1 2 110.29 120.59 4.29 o -9 1 2 200.48 192.32 4.78 o -7 1 2 1184.19 1237.02 17.89 o -5 1 2 4092.00 4243.62 55.83 o -3 1 2 6391.94 6268.64 94.76 o -1 1 2 9652.55 9247.50 144.13 o 1 1 2 3676.34 3315.22 38.73 o 3 1 2 911.52 946.41 17.89 o 5 1 2 105.06 108.32 4.08 o 7 1 2 108.93 99.95 6.31 o 9 1 2 728.31 719.88 12.79 o 11 1 2 147.72 155.80 10.66 o -14 2 2 225.59 215.96 9.37 o -12 2 2 550.42 581.47 15.42 o -10 2 2 136.06 141.67 5.44 o -8 2 2 248.98 253.23 5.62 o -6 2 2 65.22 68.89 2.49 o -4 2 2 20118.06 19515.62 337.64 o -2 2 2 1599.56 1536.82 47.26 o 0 2 2 1581.65 1474.22 20.04 o 2 2 2 2033.11 2062.23 24.72 o 4 2 2 284.39 278.38 5.44 o 6 2 2 501.37 496.82 22.95 o 8 2 2 594.25 581.40 12.52 o 10 2 2 36.68 41.51 7.31 o -15 3 2 183.58 195.10 9.28 o -13 3 2 263.40 260.91 11.40 o -11 3 2 43.83 47.56 3.86 o -9 3 2 1738.17 1753.45 36.03 o -7 3 2 1164.43 1205.23 22.76 o -5 3 2 384.46 417.59 7.04 o -3 3 2 7744.31 7670.68 207.98 o -1 3 2 3922.54 3870.05 79.82 o 1 3 2 1053.12 1135.69 15.57 o 3 3 2 1491.36 1701.91 20.96 o 5 3 2 342.45 352.11 6.82 o 7 3 2 237.36 233.44 6.73 o 9 3 2 148.38 136.86 5.82 o 11 3 2 37.09 36.21 5.63 o -14 4 2 18.17 17.38 4.86 o -12 4 2 24.26 29.04 3.60 o -10 4 2 246.56 252.53 6.15 o -8 4 2 5.54 1.38 1.45 o -6 4 2 167.23 193.02 5.09 o -4 4 2 636.85 616.31 11.54 o -2 4 2 1560.39 1667.60 60.70 o 0 4 2 970.94 972.17 14.22 o 2 4 2 3097.75 3241.56 38.44 o 4 4 2 385.93 422.27 13.71 o 6 4 2 117.08 120.28 4.65 o 8 4 2 233.04 238.88 10.42 o 10 4 2 78.16 79.31 6.77 o -13 5 2 27.01 28.20 4.53 o -11 5 2 9.69 13.70 2.62 o -9 5 2 105.37 100.01 3.85 o -7 5 2 866.98 869.62 19.45 o -5 5 2 1071.73 1105.68 36.38 o -3 5 2 50.64 50.61 2.36 o -1 5 2 995.34 983.95 17.29 o 1 5 2 647.51 633.96 8.89 o 3 5 2 171.68 173.97 3.72 o 5 5 2 8.39 5.28 1.71 o 7 5 2 215.82 212.81 6.53 o 9 5 2 13.57 14.66 3.43 o 11 5 2 75.08 79.24 7.50 o -14 6 2 43.57 45.75 6.13 o -12 6 2 15.59 13.48 4.07 o -10 6 2 777.68 793.31 20.56 o -8 6 2 170.77 169.51 4.90 o -6 6 2 58.50 66.55 3.53 o -4 6 2 1049.98 1096.97 36.37 o -2 6 2 175.18 172.01 20.02 o 0 6 2 298.93 302.32 6.19 o 2 6 2 426.60 404.59 6.60 o 4 6 2 107.80 106.41 3.19 o 6 6 2 348.18 341.36 8.33 o 8 6 2 521.73 525.78 14.53 o 10 6 2 157.86 166.01 13.67 o -13 7 2 3.45 7.82 4.34 o -11 7 2 12.86 12.61 2.88 o -9 7 2 93.52 92.47 4.12 o -7 7 2 766.97 779.13 23.64 o -5 7 2 1021.32 1065.72 37.30 o -3 7 2 290.08 309.75 25.89 o -1 7 2 1111.57 1079.23 25.28 o 1 7 2 55.80 43.37 3.91 o 3 7 2 588.75 565.19 10.39 o 5 7 2 79.13 68.68 4.87 o 7 7 2 68.53 67.59 11.47 o 9 7 2 22.39 12.92 4.70 o -12 8 2 68.32 67.12 5.46 o -10 8 2 31.14 32.50 4.29 o -8 8 2 589.50 574.26 18.63 o -6 8 2 114.04 110.46 10.29 o -4 8 2 313.74 356.98 19.21 o -2 8 2 216.34 224.54 14.25 o 0 8 2 44.74 45.65 2.93 o 2 8 2 1148.37 1143.83 25.17 o 4 8 2 680.90 690.99 12.55 o 6 8 2 287.86 292.04 10.44 o 8 8 2 11.98 9.79 4.38 o -11 9 2 36.34 40.27 9.11 o -9 9 2 88.26 85.30 7.09 o -7 9 2 242.54 200.76 12.44 o -5 9 2 168.65 164.54 7.99 o -3 9 2 132.67 134.05 7.19 o -1 9 2 133.43 130.83 5.61 o 1 9 2 300.70 284.99 10.46 o 3 9 2 1218.47 1235.89 48.15 o 5 9 2 10.07 11.24 3.38 o 7 9 2 18.66 16.48 12.25 o -10 10 2 169.19 145.09 9.30 o -8 10 2 7.23 11.99 5.11 o -6 10 2 14.09 23.78 4.66 o -4 10 2 137.14 139.61 7.63 o -2 10 2 6.77 4.75 2.81 o 0 10 2 64.36 61.79 4.71 o 2 10 2 633.76 621.39 14.41 o 4 10 2 144.57 144.08 6.60 o 6 10 2 17.22 8.83 3.89 o -9 11 2 48.39 37.89 9.79 o -7 11 2 99.22 96.86 8.28 o -5 11 2 69.29 65.59 6.68 o -3 11 2 27.02 20.49 3.72 o -1 11 2 5.89 4.05 3.25 o 1 11 2 177.29 171.38 7.16 o 3 11 2 3.37 -3.33 3.58 o 5 11 2 35.60 31.49 6.35 o -8 12 2 101.39 109.42 9.25 o -6 12 2 8.93 3.71 4.83 o -4 12 2 716.40 702.68 30.50 o -2 12 2 57.82 54.10 6.76 o 0 12 2 86.63 92.82 7.97 o 2 12 2 29.67 36.85 5.00 o 4 12 2 200.11 207.30 11.17 o -5 13 2 31.76 31.63 6.38 o -3 13 2 4.39 4.85 5.28 o -1 13 2 56.13 45.61 6.76 o 1 13 2 8.85 3.36 5.22 o 3 13 2 83.46 100.52 9.39 o -15 1 3 67.67 85.29 6.74 o -13 1 3 102.90 109.65 4.56 o -11 1 3 230.30 228.00 5.79 o -9 1 3 26.92 27.05 2.88 o -7 1 3 2266.31 2325.10 31.87 o -5 1 3 324.08 344.35 7.18 o -3 1 3 440.37 438.95 8.01 o -1 1 3 721.24 658.12 8.66 o 1 1 3 1211.14 1184.49 14.83 o 3 1 3 867.55 875.21 13.14 o 5 1 3 466.89 469.58 10.33 o 7 1 3 504.87 532.87 10.32 o 9 1 3 53.84 56.50 4.10 o -16 2 3 11.58 8.29 5.45 o -14 2 3 71.84 78.90 6.22 o -12 2 3 442.07 441.58 9.12 o -10 2 3 557.37 583.36 11.32 o -8 2 3 490.37 502.52 8.75 o -6 2 3 559.28 550.48 8.87 o -4 2 3 5473.06 5599.39 72.51 o -2 2 3 1240.87 1323.11 25.91 o 0 2 3 13102.96 13839.47 213.43 o 2 2 3 14.31 5.28 1.54 o 4 2 3 306.23 292.90 13.19 o 6 2 3 120.29 111.91 5.60 o 8 2 3 376.66 386.28 10.14 o 10 2 3 38.51 41.49 6.06 o -15 3 3 155.50 142.10 20.43 o -13 3 3 137.24 127.37 4.94 o -11 3 3 167.53 156.66 4.86 o -9 3 3 0.54 -1.81 1.39 o -7 3 3 719.43 725.27 19.04 o -5 3 3 794.90 783.82 11.51 o -3 3 3 3009.38 3091.37 57.33 o -1 3 3 1313.32 1299.64 18.31 o 1 3 3 1230.17 1387.90 17.38 o 3 3 3 841.06 886.67 21.01 o 5 3 3 823.57 822.83 20.49 o 7 3 3 21.41 22.46 5.85 o 9 3 3 39.75 32.47 4.08 o -14 4 3 142.78 125.77 12.05 o -12 4 3 199.23 210.70 6.08 o -10 4 3 527.05 553.93 12.88 o -8 4 3 628.03 641.79 12.93 o -6 4 3 4230.42 4582.10 70.88 o -4 4 3 332.78 358.97 10.24 o -2 4 3 191.51 203.90 8.99 o 0 4 3 360.44 345.03 7.07 o 2 4 3 125.81 130.82 3.10 o 4 4 3 407.39 419.55 9.26 o 6 4 3 192.35 181.19 6.14 o 8 4 3 80.06 80.61 5.15 o 10 4 3 138.12 136.41 8.86 o -15 5 3 76.72 76.50 6.78 o -13 5 3 63.45 62.83 4.20 o -11 5 3 22.64 19.42 2.88 o -9 5 3 17.30 16.02 2.20 o -7 5 3 1962.24 2059.94 33.98 o -5 5 3 305.19 343.87 9.84 o -3 5 3 859.29 867.85 22.98 o -1 5 3 125.38 140.14 5.52 o 1 5 3 951.38 1016.85 13.50 o 3 5 3 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