#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:51:10 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181107 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/87/2218759.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_2218759_Fobs loop_ _publ_author_name 'Wang, Zhong-long' 'Yao, Kai-lun' 'Liu, Zu-li' 'Xu, Hui-jin' _publ_section_title ; 4-Carboxypyridinium 3-carboxy-4-hydroxybenzenesulfonate ; _journal_coeditor_code LH2633 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1192 _journal_volume 64 _journal_year 2008 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 6.6358 _cell_length_b 13.0514 _cell_length_c 16.7415 _exptl_crystal_F_000 704.00 _reflns_d_resolution_high 0.8407 _cod_data_source_file lh2633Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' I in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 282.79 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' 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 79968.29 111603.38 12758.01 o 4 0 0 200.93 210.41 27.88 o 6 0 0 812.70 812.95 177.46 o 1 1 0 2745.81 3603.02 315.73 o 3 1 0 69.71 78.15 15.55 o 4 1 0 142.82 170.55 29.03 o 5 1 0 74.96 56.26 15.15 o 6 1 0 6.69 0.00 23.32 o 7 1 0 1.14 44.81 43.85 o 0 2 0 3605.65 2724.97 306.01 o 1 2 0 19005.28 22011.71 1621.39 o 2 2 0 6422.09 7817.27 578.36 o 3 2 0 1443.38 1633.25 133.06 o 4 2 0 6996.77 7606.60 677.92 o 5 2 0 69.62 76.22 19.03 o 6 2 0 2058.34 1591.03 130.70 o 7 2 0 152.62 186.12 46.53 o 1 3 0 1361.20 1179.80 87.84 o 2 3 0 252.34 262.13 21.01 o 3 3 0 29.84 47.60 9.62 o 4 3 0 1.25 4.39 13.60 o 5 3 0 47.13 22.51 16.54 o 6 3 0 31.55 53.73 21.27 o 7 3 0 132.90 150.43 45.68 o 0 4 0 5580.26 4400.66 434.34 o 1 4 0 451.00 356.46 26.65 o 2 4 0 2.14 3.90 6.90 o 3 4 0 3.47 0.09 8.55 o 4 4 0 0.05 5.87 20.93 o 5 4 0 164.30 195.64 22.47 o 6 4 0 34.79 21.90 25.64 o 7 4 0 23.63 37.41 53.54 o 1 5 0 871.33 731.18 58.93 o 2 5 0 129.27 121.93 12.31 o 3 5 0 84.34 130.02 15.56 o 4 5 0 0.77 0.00 10.97 o 5 5 0 1.50 0.00 14.80 o 6 5 0 78.20 40.95 26.86 o 7 5 0 51.21 38.14 45.07 o 0 6 0 1059.09 939.58 93.76 o 1 6 0 439.25 414.73 34.30 o 2 6 0 102.02 121.63 13.84 o 3 6 0 63.22 62.86 11.49 o 4 6 0 221.76 279.45 33.01 o 5 6 0 3.01 0.65 17.93 o 6 6 0 63.05 116.04 28.83 o 7 6 0 49.39 36.67 71.10 o 1 7 0 210.17 219.45 18.89 o 2 7 0 647.55 628.99 49.61 o 3 7 0 40.64 72.45 19.16 o 4 7 0 138.36 137.27 32.68 o 5 7 0 0.55 0.00 15.32 o 6 7 0 14.30 0.00 24.88 o 7 7 0 11.49 0.00 50.19 o 0 8 0 3489.88 3183.26 315.22 o 1 8 0 42.55 30.91 8.92 o 2 8 0 360.42 342.53 28.11 o 3 8 0 6.57 0.00 10.70 o 4 8 0 107.80 117.77 17.76 o 5 8 0 2.41 12.84 17.06 o 6 8 0 102.30 78.11 43.23 o 1 9 0 130.73 127.15 14.85 o 2 9 0 7.72 0.00 11.01 o 3 9 0 105.91 135.19 26.50 o 4 9 0 19.13 18.83 18.32 o 5 9 0 12.42 0.88 23.50 o 6 9 0 88.11 11.95 44.51 o 0 10 0 756.25 728.14 75.35 o 1 10 0 8.91 0.00 13.96 o 2 10 0 47.79 44.46 13.18 o 3 10 0 24.80 18.29 15.54 o 4 10 0 195.78 148.51 21.51 o 5 10 0 1.80 7.08 24.91 o 6 10 0 116.44 91.95 54.55 o 1 11 0 165.09 190.56 21.05 o 2 11 0 1.13 0.00 12.41 o 3 11 0 489.84 432.08 55.41 o 4 11 0 0.01 0.00 17.57 o 5 11 0 84.53 60.15 29.03 o 0 12 0 299.24 359.94 49.42 o 1 12 0 118.43 111.13 19.18 o 2 12 0 89.97 93.54 17.60 o 3 12 0 0.00 47.38 22.28 o 4 12 0 17.04 31.53 21.22 o 5 12 0 14.24 35.41 42.22 o 1 13 0 2.46 45.87 24.27 o 2 13 0 2.62 0.00 16.62 o 3 13 0 23.95 37.62 20.16 o 4 13 0 3.19 0.00 27.86 o 0 14 0 23.73 39.61 29.58 o 1 14 0 57.19 72.08 22.23 o 2 14 0 7.78 0.40 20.06 o 3 14 0 2.42 5.02 26.27 o 1 15 0 0.05 32.39 23.84 o 2 15 0 0.85 0.00 22.64 o 2 0 1 2383.49 3004.23 210.00 o 3 0 1 311.10 350.86 31.22 o 4 0 1 1377.39 1647.56 134.59 o 5 0 1 76.87 49.15 19.72 o 6 0 1 140.71 164.60 30.15 o 7 0 1 0.07 0.00 66.35 o -6 1 1 117.12 146.48 25.66 o -5 1 1 1025.21 902.64 72.27 o -4 1 1 3353.21 3827.37 344.88 o -3 1 1 1461.13 1844.45 163.75 o -1 1 1 6410.10 8042.45 644.03 o 1 1 1 6370.69 7926.52 589.14 o 3 1 1 1468.24 1805.46 147.29 o 4 1 1 3352.81 4098.43 353.73 o 5 1 1 1042.79 983.24 86.09 o 6 1 1 117.40 90.55 30.52 o 7 1 1 65.44 7.30 28.40 o -7 2 1 0.74 61.87 57.62 o -6 2 1 84.34 105.72 23.83 o -5 2 1 13.52 23.92 14.24 o -4 2 1 560.28 607.53 48.68 o -3 2 1 388.99 468.54 35.31 o -2 2 1 333.80 347.99 35.73 o -1 2 1 1342.81 1558.79 136.93 o 1 2 1 1341.64 1508.35 122.05 o 2 2 1 322.42 346.27 27.45 o 3 2 1 386.38 458.61 33.61 o 4 2 1 562.42 683.65 46.40 o 5 2 1 12.99 20.18 14.39 o 6 2 1 83.57 60.49 31.21 o 7 2 1 0.79 15.69 29.58 o -7 3 1 105.14 68.83 59.27 o -6 3 1 416.67 404.78 40.69 o -5 3 1 1387.82 1261.38 98.85 o -4 3 1 1201.35 1181.94 93.48 o -3 3 1 2382.27 2864.43 280.94 o -2 3 1 143.64 134.37 12.90 o -1 3 1 4465.95 4210.24 291.14 o 0 3 1 2.90 0.00 3.59 o 1 3 1 4408.75 4134.98 331.06 o 2 3 1 140.89 156.81 14.47 o 3 3 1 2390.88 2828.42 211.33 o 4 3 1 1196.70 1141.39 86.53 o 5 3 1 1411.05 1391.08 106.31 o 6 3 1 416.13 398.85 49.03 o 7 3 1 107.16 58.19 32.57 o -7 4 1 2.57 0.00 47.27 o -6 4 1 18.89 11.59 26.22 o -5 4 1 17.37 9.08 13.28 o -4 4 1 80.48 61.24 26.82 o -3 4 1 145.86 172.85 16.92 o -2 4 1 272.33 340.64 27.04 o -1 4 1 52.35 76.66 7.69 o 0 4 1 171.93 186.09 14.54 o 1 4 1 52.93 51.04 8.67 o 2 4 1 272.51 346.10 29.28 o 3 4 1 145.08 191.83 18.85 o 4 4 1 75.72 142.12 34.88 o 5 4 1 16.86 17.29 15.00 o 6 4 1 19.08 25.51 26.20 o 7 4 1 2.47 0.00 32.47 o -7 5 1 49.77 5.11 44.11 o -6 5 1 60.46 2.46 29.59 o -5 5 1 533.66 535.96 40.65 o -4 5 1 132.80 174.78 16.72 o -3 5 1 29.76 29.74 9.21 o -2 5 1 29.42 30.72 9.49 o -1 5 1 364.68 326.57 23.99 o 0 5 1 162.75 185.69 14.80 o 1 5 1 363.72 317.28 27.25 o 2 5 1 30.71 36.37 8.93 o 3 5 1 28.60 33.88 9.95 o 4 5 1 131.49 129.77 27.29 o 5 5 1 525.03 566.61 46.17 o 6 5 1 59.92 34.93 26.07 o 7 5 1 47.48 49.83 48.37 o -7 6 1 9.14 0.00 43.56 o -6 6 1 85.43 31.90 36.17 o -5 6 1 37.49 32.35 19.94 o -4 6 1 66.25 68.36 13.46 o -3 6 1 186.39 159.48 16.35 o -2 6 1 145.10 176.58 15.97 o -1 6 1 694.36 603.34 45.54 o 0 6 1 834.98 737.26 55.68 o 1 6 1 697.14 597.56 48.64 o 2 6 1 152.77 205.22 18.56 o 3 6 1 188.06 187.85 19.05 o 4 6 1 60.25 50.15 15.90 o 5 6 1 37.22 60.25 26.77 o 6 6 1 85.44 64.36 30.76 o 7 6 1 9.00 22.34 45.47 o -7 7 1 5.80 64.80 49.43 o -6 7 1 18.99 65.70 37.17 o -5 7 1 313.45 282.66 31.61 o -4 7 1 3.97 0.00 11.66 o -3 7 1 121.21 149.91 14.80 o -2 7 1 91.02 112.65 12.07 o -1 7 1 384.64 305.07 25.13 o 0 7 1 254.51 298.81 22.70 o 1 7 1 389.80 382.19 28.80 o 2 7 1 90.91 82.24 13.08 o 3 7 1 119.49 132.05 16.88 o 4 7 1 4.03 21.96 14.10 o 5 7 1 306.65 291.02 38.36 o 6 7 1 18.91 23.09 26.98 o 7 7 1 5.42 29.54 46.91 o -6 8 1 14.68 0.00 39.25 o -5 8 1 32.31 25.91 20.52 o -4 8 1 163.81 203.02 33.79 o -3 8 1 255.60 244.34 23.06 o -2 8 1 241.47 230.68 21.31 o -1 8 1 235.44 210.21 18.97 o 0 8 1 560.74 509.60 37.41 o 1 8 1 234.55 229.12 21.15 o 2 8 1 247.29 241.32 22.54 o 3 8 1 254.61 238.93 28.01 o 4 8 1 159.29 167.72 21.57 o 5 8 1 32.47 44.49 18.52 o 6 8 1 14.77 22.46 27.25 o -6 9 1 1.78 0.00 40.40 o -5 9 1 190.80 218.28 31.63 o -4 9 1 25.46 11.77 14.73 o -3 9 1 4.92 0.00 12.44 o -2 9 1 147.32 180.98 22.51 o -1 9 1 658.32 644.13 48.17 o 0 9 1 6.51 0.00 8.59 o 1 9 1 657.25 586.55 48.01 o 2 9 1 148.24 164.71 19.24 o 3 9 1 5.07 11.70 13.32 o 4 9 1 25.49 54.89 21.55 o 5 9 1 191.95 179.61 30.92 o 6 9 1 1.79 13.93 34.57 o -6 10 1 20.34 14.78 55.35 o -5 10 1 35.11 99.37 51.20 o -4 10 1 118.85 119.05 19.39 o -3 10 1 111.99 89.33 20.43 o -2 10 1 257.94 260.86 22.43 o -1 10 1 8.58 12.45 11.42 o 0 10 1 35.29 49.14 11.68 o 1 10 1 8.74 0.00 11.24 o 2 10 1 255.56 201.98 29.49 o 3 10 1 111.63 115.10 17.82 o 4 10 1 114.77 85.26 18.53 o 5 10 1 34.74 19.47 20.55 o 6 10 1 20.58 64.20 44.33 o -5 11 1 108.71 116.08 67.31 o -4 11 1 31.88 34.14 23.75 o -3 11 1 10.44 27.56 15.65 o -2 11 1 40.42 43.87 14.87 o -1 11 1 705.31 647.91 52.77 o 0 11 1 29.47 47.92 13.77 o 1 11 1 706.10 727.38 57.70 o 2 11 1 41.10 23.02 14.09 o 3 11 1 9.99 28.19 15.69 o 4 11 1 31.34 5.98 17.68 o 5 11 1 107.80 72.78 28.79 o -4 12 1 62.93 28.44 26.08 o -3 12 1 300.85 275.03 33.68 o -2 12 1 182.59 154.02 20.93 o -1 12 1 173.46 163.03 21.37 o 0 12 1 41.33 83.50 17.34 o 1 12 1 174.07 186.23 22.94 o 2 12 1 183.89 163.82 25.12 o 3 12 1 302.55 280.11 31.13 o 4 12 1 61.97 29.64 20.04 o -4 13 1 20.44 11.28 40.88 o -3 13 1 72.20 66.38 21.71 o -2 13 1 3.44 26.92 22.32 o -1 13 1 69.62 52.05 18.68 o 0 13 1 1.40 17.26 17.58 o 1 13 1 71.74 98.98 19.96 o 2 13 1 3.60 0.00 19.47 o 3 13 1 71.48 57.61 19.93 o 4 13 1 20.37 0.00 21.69 o -3 14 1 17.88 29.98 22.69 o -2 14 1 86.04 94.86 23.43 o -1 14 1 50.91 50.25 20.92 o 0 14 1 1.43 4.24 19.28 o 1 14 1 50.35 78.04 21.66 o 2 14 1 85.59 97.85 25.11 o 3 14 1 17.35 9.69 21.82 o -1 15 1 70.71 85.46 26.55 o 0 15 1 0.54 0.00 22.71 o 1 15 1 70.51 117.67 26.30 o 1 0 2 106.68 113.14 11.52 o 2 0 2 3359.25 3998.60 294.59 o 3 0 2 181.38 205.43 16.81 o 4 0 2 638.07 693.90 50.49 o 5 0 2 43.36 49.20 15.62 o 6 0 2 352.39 223.92 105.52 o 7 0 2 0.00 0.00 32.63 o -7 1 2 89.05 47.12 82.19 o -6 1 2 128.23 95.27 24.45 o -5 1 2 129.87 113.69 21.70 o -4 1 2 199.67 201.67 21.96 o -3 1 2 1054.77 1258.53 94.59 o -2 1 2 778.05 894.27 63.45 o -1 1 2 6893.23 7663.00 677.14 o 0 1 2 82.49 96.22 9.92 o 1 1 2 6966.64 7594.32 530.38 o 2 1 2 774.51 934.33 73.92 o 3 1 2 1096.70 1255.10 94.42 o 4 1 2 201.65 236.14 21.56 o 5 1 2 132.56 177.54 24.19 o 6 1 2 128.60 127.94 28.37 o 7 1 2 87.24 79.64 29.21 o -7 2 2 74.84 73.07 57.86 o -6 2 2 60.24 141.30 30.92 o -5 2 2 284.80 275.09 25.32 o -4 2 2 179.09 219.55 19.03 o -3 2 2 916.65 946.41 67.40 o -2 2 2 1314.24 1460.23 117.12 o -1 2 2 1387.16 1496.65 119.03 o 0 2 2 6048.97 5150.48 381.13 o 1 2 2 1397.06 1440.85 109.06 o 2 2 2 1334.64 1410.85 107.30 o 3 2 2 919.36 957.64 71.89 o 4 2 2 170.76 207.08 19.08 o 5 2 2 285.23 315.78 32.67 o 6 2 2 62.88 83.77 21.43 o 7 2 2 75.98 45.40 30.98 o -7 3 2 117.01 18.11 69.06 o -6 3 2 29.76 0.00 30.22 o -5 3 2 392.98 409.63 33.16 o -4 3 2 104.85 116.97 15.73 o -3 3 2 1391.92 1411.39 98.82 o -2 3 2 1039.59 1270.41 113.31 o -1 3 2 5209.14 4658.41 327.49 o 0 3 2 75.19 68.99 9.42 o 1 3 2 5163.60 4749.95 347.92 o 2 3 2 1035.85 1249.46 101.31 o 3 3 2 1355.66 1393.30 105.19 o 4 3 2 105.53 107.93 19.55 o 5 3 2 388.37 456.57 38.89 o 6 3 2 28.80 0.00 19.14 o 7 3 2 121.64 119.30 27.86 o -7 4 2 53.19 36.38 72.80 o -6 4 2 450.72 464.83 73.83 o -5 4 2 1.03 9.69 21.21 o -4 4 2 222.69 279.27 23.63 o -3 4 2 57.07 27.78 13.91 o -2 4 2 419.83 422.75 30.49 o -1 4 2 1955.03 1617.58 115.00 o 0 4 2 4295.07 3478.05 242.20 o 1 4 2 1965.70 1666.70 122.27 o 2 4 2 420.12 425.80 35.21 o 3 4 2 59.25 90.48 11.98 o 4 4 2 233.16 292.37 33.61 o 5 4 2 1.00 0.00 16.46 o 6 4 2 460.44 544.99 77.54 o 7 4 2 53.86 31.64 33.25 o -7 5 2 89.10 54.67 75.87 o -6 5 2 27.91 46.43 30.10 o -5 5 2 130.74 114.46 21.94 o -4 5 2 31.59 16.15 10.20 o -3 5 2 913.21 872.36 64.05 o -2 5 2 501.56 557.04 39.65 o -1 5 2 2408.04 2185.61 151.52 o 0 5 2 2132.73 2111.24 147.80 o 1 5 2 2446.11 2144.35 172.35 o 2 5 2 496.63 557.46 45.49 o 3 5 2 949.28 955.36 72.98 o 4 5 2 32.35 24.91 13.01 o 5 5 2 133.02 135.49 25.10 o 6 5 2 28.55 0.00 19.40 o 7 5 2 88.40 92.42 37.59 o -7 6 2 20.13 52.69 69.80 o -6 6 2 147.32 155.38 35.60 o -5 6 2 22.00 17.32 19.31 o -4 6 2 58.88 58.60 14.28 o -3 6 2 358.26 362.56 28.59 o -2 6 2 31.29 22.10 8.06 o -1 6 2 983.19 969.98 68.80 o 0 6 2 1228.91 1032.26 72.95 o 1 6 2 976.93 974.91 73.02 o 2 6 2 32.65 52.22 9.34 o 3 6 2 352.02 390.48 32.83 o 4 6 2 61.04 61.83 20.04 o 5 6 2 21.88 25.08 15.65 o 6 6 2 147.29 160.31 31.84 o 7 6 2 19.83 18.23 36.33 o -7 7 2 37.34 0.00 78.72 o -6 7 2 12.19 0.00 30.87 o -5 7 2 31.47 53.96 27.30 o -4 7 2 44.26 33.64 16.11 o -3 7 2 140.12 126.93 14.72 o -2 7 2 100.00 108.03 12.24 o -1 7 2 737.62 739.55 55.58 o 0 7 2 393.49 426.41 31.21 o 1 7 2 720.72 733.06 59.56 o 2 7 2 97.91 131.67 17.97 o 3 7 2 128.53 154.17 17.54 o 4 7 2 43.25 39.01 14.79 o 5 7 2 30.38 12.90 20.69 o 6 7 2 12.15 20.28 21.82 o 7 7 2 38.60 48.34 52.80 o -6 8 2 245.19 259.20 47.83 o -5 8 2 55.08 81.13 27.27 o -4 8 2 283.48 281.52 29.69 o -3 8 2 24.44 8.41 11.03 o -2 8 2 37.31 41.07 10.64 o -1 8 2 104.97 98.91 12.22 o 0 8 2 1067.00 985.57 73.32 o 1 8 2 102.59 118.19 14.12 o 2 8 2 39.19 35.86 11.43 o 3 8 2 22.94 26.42 12.89 o 4 8 2 283.90 279.16 27.47 o 5 8 2 55.29 58.32 20.11 o 6 8 2 244.79 246.64 53.74 o -6 9 2 32.26 92.92 42.27 o -5 9 2 49.18 57.48 46.45 o -4 9 2 99.41 126.49 21.14 o -3 9 2 276.78 250.11 22.66 o -2 9 2 483.61 459.73 35.73 o -1 9 2 189.70 204.89 19.41 o 0 9 2 0.49 4.38 9.56 o 1 9 2 190.08 189.25 20.80 o 2 9 2 480.54 521.35 40.74 o 3 9 2 283.54 265.22 29.66 o 4 9 2 100.40 90.31 18.53 o 5 9 2 50.09 36.31 38.34 o 6 9 2 33.04 36.10 49.53 o -5 10 2 78.39 79.18 36.58 o -4 10 2 59.47 46.71 33.99 o -3 10 2 147.53 134.13 24.32 o -2 10 2 430.43 409.82 34.82 o -1 10 2 210.60 220.37 21.97 o 0 10 2 1493.71 1352.82 101.79 o 1 10 2 211.54 235.79 22.68 o 2 10 2 433.27 424.61 36.75 o 3 10 2 149.35 134.59 19.09 o 4 10 2 56.37 45.06 17.92 o 5 10 2 78.95 79.52 24.23 o -5 11 2 36.54 4.16 45.62 o -4 11 2 14.50 17.41 23.45 o -3 11 2 166.27 149.75 20.92 o -2 11 2 161.53 158.09 23.57 o -1 11 2 380.63 382.84 36.52 o 0 11 2 134.19 158.01 23.62 o 1 11 2 373.12 427.16 34.22 o 2 11 2 161.34 142.02 19.81 o 3 11 2 165.36 142.32 20.12 o 4 11 2 14.23 15.77 18.33 o 5 11 2 37.01 31.76 22.01 o -4 12 2 91.10 125.66 36.92 o -3 12 2 130.50 126.28 22.40 o -2 12 2 100.36 104.26 30.28 o -1 12 2 99.17 102.84 17.71 o 0 12 2 283.62 291.24 29.63 o 1 12 2 97.30 117.18 19.71 o 2 12 2 102.36 80.77 18.24 o 3 12 2 128.75 135.91 21.41 o 4 12 2 89.92 32.83 22.18 o -4 13 2 9.69 21.39 37.09 o -3 13 2 21.94 29.86 26.62 o -2 13 2 65.78 51.20 19.42 o -1 13 2 43.37 50.13 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