#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:44:07 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181088 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/68/2216874.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_2216874_Fobs loop_ _publ_author_name 'Zhao, Guang-Qiang' 'Pan, Zhi-Fang' 'Tang, Xue-Xi' _publ_section_title ; 3-(4-Amino-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)pyridinium chloride ; _journal_coeditor_code AT2512 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o138 _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 114.900 _cell_angle_gamma 90.000 _cell_length_a 7.2290 _cell_length_b 12.9220 _cell_length_c 11.2530 _exptl_crystal_F_000 472.00 _reflns_d_resolution_high 0.7500 _cod_data_source_file at2512Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' B in P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 184.51 _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 2283.75 2423.37 42.34 o 2 0 0 541.97 517.74 6.59 o 3 0 0 409.06 498.29 6.77 o 4 0 0 2119.19 2112.87 56.22 o 5 0 0 349.02 379.05 8.48 o 6 0 0 569.50 586.70 12.55 o 7 0 0 3.64 5.59 1.34 o 8 0 0 4.63 5.56 1.45 o 1 1 0 166.44 130.93 1.91 o 2 1 0 1399.16 1453.87 12.47 o 3 1 0 1027.65 1007.53 8.85 o 4 1 0 4.64 6.81 0.44 o 5 1 0 38.72 45.77 1.93 o 6 1 0 0.51 0.09 0.63 o 7 1 0 72.10 69.78 2.36 o 8 1 0 22.70 23.93 1.58 o 0 2 0 7097.97 6199.83 104.09 o 1 2 0 124.92 129.96 2.02 o 2 2 0 3418.66 3249.17 30.30 o 3 2 0 215.75 251.23 4.85 o 4 2 0 108.07 91.43 1.60 o 5 2 0 6.95 7.59 1.86 o 6 2 0 3.47 1.71 0.64 o 7 2 0 39.17 34.41 1.71 o 8 2 0 5.52 6.03 1.64 o 1 3 0 7398.56 7210.71 216.58 o 2 3 0 204.33 185.21 1.92 o 3 3 0 4833.30 4643.56 53.27 o 4 3 0 30.51 39.80 1.25 o 5 3 0 355.83 353.97 4.50 o 6 3 0 4.39 3.74 0.76 o 7 3 0 45.46 43.85 1.96 o 8 3 0 2.06 0.52 0.97 o 0 4 0 2370.61 2365.80 39.40 o 1 4 0 281.22 296.07 3.18 o 2 4 0 1311.17 1336.59 10.23 o 3 4 0 321.25 359.58 3.59 o 4 4 0 423.97 418.30 5.01 o 5 4 0 346.64 368.02 4.71 o 6 4 0 0.08 -0.55 0.55 o 7 4 0 24.48 26.00 1.62 o 8 4 0 6.11 5.44 1.59 o 1 5 0 1224.79 1244.43 10.59 o 2 5 0 3360.50 3478.15 28.79 o 3 5 0 60.99 53.02 0.80 o 4 5 0 318.30 307.56 4.00 o 5 5 0 71.55 64.13 3.04 o 6 5 0 92.70 94.18 2.65 o 7 5 0 77.07 78.89 2.64 o 8 5 0 163.31 165.65 4.21 o 0 6 0 185.58 155.99 2.05 o 1 6 0 74.04 77.43 1.08 o 2 6 0 2978.26 3037.46 27.18 o 3 6 0 529.79 601.34 5.05 o 4 6 0 393.96 392.79 4.77 o 5 6 0 160.70 156.76 2.29 o 6 6 0 87.66 86.10 2.19 o 7 6 0 46.05 40.35 1.99 o 8 6 0 30.76 32.52 2.02 o 1 7 0 724.51 727.13 6.56 o 2 7 0 81.68 129.12 1.67 o 3 7 0 14.48 13.90 0.58 o 4 7 0 23.78 25.12 0.83 o 5 7 0 133.55 133.49 2.11 o 6 7 0 138.13 131.34 3.35 o 7 7 0 33.62 29.11 1.76 o 0 8 0 481.07 506.06 9.45 o 1 8 0 75.18 75.05 1.19 o 2 8 0 4.28 6.71 0.47 o 3 8 0 786.53 849.76 7.93 o 4 8 0 35.19 33.72 0.97 o 5 8 0 238.26 241.12 5.60 o 6 8 0 5.14 5.52 0.74 o 7 8 0 91.83 93.23 3.02 o 1 9 0 1417.77 1385.87 12.14 o 2 9 0 17.45 17.84 0.95 o 3 9 0 12.09 10.48 0.66 o 4 9 0 171.82 172.88 2.61 o 5 9 0 136.07 132.55 2.62 o 6 9 0 43.64 44.12 1.60 o 7 9 0 15.86 19.08 1.57 o 0 10 0 854.86 848.32 15.81 o 1 10 0 48.31 47.73 1.06 o 2 10 0 72.09 73.84 1.45 o 3 10 0 144.85 142.79 2.41 o 4 10 0 11.83 10.30 0.81 o 5 10 0 103.29 101.53 2.93 o 6 10 0 1.97 2.48 0.70 o 7 10 0 31.25 36.52 2.02 o 1 11 0 324.65 317.37 3.59 o 2 11 0 123.77 118.47 1.85 o 3 11 0 117.27 109.24 2.76 o 4 11 0 43.10 49.10 1.57 o 5 11 0 88.76 81.50 2.12 o 6 11 0 69.87 74.58 2.18 o 0 12 0 507.93 530.91 11.03 o 1 12 0 139.65 141.72 2.73 o 2 12 0 3.14 3.64 0.48 o 3 12 0 62.41 63.13 2.16 o 4 12 0 31.15 27.45 2.51 o 5 12 0 17.13 14.86 1.34 o 6 12 0 1.38 2.76 1.00 o 1 13 0 179.99 181.05 2.92 o 2 13 0 57.34 55.65 2.06 o 3 13 0 1.31 2.00 0.80 o 4 13 0 46.60 47.97 2.09 o 5 13 0 18.81 16.94 1.50 o 0 14 0 28.94 34.24 2.16 o 1 14 0 20.53 27.43 1.43 o 2 14 0 7.56 8.55 1.40 o 3 14 0 107.51 106.56 3.11 o 4 14 0 0.73 -1.10 1.10 o 5 14 0 46.47 52.46 3.51 o 1 15 0 21.02 23.04 1.44 o 2 15 0 14.48 15.20 2.00 o 3 15 0 47.06 44.71 2.88 o 0 16 0 21.12 21.59 2.14 o 1 16 0 1.75 0.99 1.15 o -8 1 1 4.54 3.95 0.99 o -7 1 1 204.55 196.51 4.23 o -6 1 1 0.17 4.50 1.04 o -5 1 1 356.18 338.60 11.48 o -4 1 1 180.47 202.98 2.23 o -3 1 1 2894.99 2972.42 25.39 o -2 1 1 53.10 91.40 1.23 o -1 1 1 829.85 1058.11 19.76 o 0 1 1 165.41 200.46 2.70 o 1 1 1 488.40 409.77 3.70 o 2 1 1 991.22 892.23 7.82 o 3 1 1 73.53 92.23 1.24 o 4 1 1 86.70 89.09 1.32 o 5 1 1 237.87 218.29 4.06 o 6 1 1 0.81 1.32 1.37 o 7 1 1 98.22 104.34 3.00 o 8 1 1 14.11 11.53 1.32 o -8 2 1 107.55 104.62 4.01 o -7 2 1 20.67 18.54 1.56 o -6 2 1 815.56 824.25 11.68 o -5 2 1 6.64 7.54 0.53 o -4 2 1 1364.41 1352.42 13.83 o -3 2 1 0.01 4.78 0.44 o -2 2 1 1113.96 1157.91 18.69 o -1 2 1 338.65 398.17 4.04 o 0 2 1 1676.63 1718.12 12.46 o 1 2 1 1920.58 1972.84 16.72 o 2 2 1 1.15 0.35 0.26 o 3 2 1 80.81 75.38 1.10 o 4 2 1 268.91 254.43 3.35 o 5 2 1 95.03 79.56 3.86 o 6 2 1 25.58 23.48 1.35 o 7 2 1 57.26 54.06 2.14 o 8 2 1 2.93 3.87 1.07 o -8 3 1 13.09 15.30 1.39 o -7 3 1 1.17 0.49 1.51 o -6 3 1 0.15 1.21 0.66 o -5 3 1 3.32 4.18 0.45 o -4 3 1 405.45 421.95 4.91 o -3 3 1 7.75 5.03 0.35 o -2 3 1 263.76 296.84 3.34 o -1 3 1 188.39 168.06 1.89 o 0 3 1 548.39 621.59 6.26 o 1 3 1 173.73 161.73 1.61 o 2 3 1 729.44 629.01 5.72 o 3 3 1 80.42 82.74 1.56 o 4 3 1 101.92 105.72 1.86 o 5 3 1 14.12 12.15 0.75 o 6 3 1 0.01 -0.55 0.55 o 7 3 1 15.15 14.16 1.33 o 8 3 1 17.56 20.47 1.61 o -8 4 1 29.66 33.24 1.86 o -7 4 1 57.09 61.31 2.29 o -6 4 1 149.95 136.89 3.21 o -5 4 1 22.19 19.49 0.82 o -4 4 1 636.54 683.69 7.52 o -3 4 1 88.95 58.40 0.78 o -2 4 1 139.29 94.61 1.14 o -1 4 1 3626.09 3731.01 38.84 o 0 4 1 794.50 843.41 7.13 o 1 4 1 409.67 425.06 5.65 o 2 4 1 820.66 883.94 6.17 o 3 4 1 102.18 115.52 1.24 o 4 4 1 185.04 174.27 2.64 o 5 4 1 21.58 25.92 1.02 o 6 4 1 126.25 119.14 3.03 o 7 4 1 1.19 0.30 0.78 o 8 4 1 52.38 51.21 3.58 o -8 5 1 1.68 2.08 0.93 o -7 5 1 188.54 186.64 4.23 o -6 5 1 14.66 13.02 1.08 o -5 5 1 661.57 673.05 7.71 o -4 5 1 0.06 4.35 1.10 o -3 5 1 544.54 535.69 4.49 o -2 5 1 0.24 0.75 0.31 o -1 5 1 1213.84 1215.40 10.36 o 0 5 1 389.36 390.30 3.24 o 1 5 1 72.30 70.45 0.97 o 2 5 1 174.91 171.41 1.89 o 3 5 1 21.11 16.68 0.68 o 4 5 1 147.72 151.28 2.45 o 5 5 1 104.14 114.56 2.21 o 6 5 1 59.38 55.54 2.27 o 7 5 1 3.19 3.16 0.93 o 8 5 1 7.86 9.23 1.40 o -8 6 1 10.98 12.65 1.40 o -7 6 1 27.48 32.25 1.53 o -6 6 1 6.30 6.56 0.72 o -5 6 1 20.75 19.18 0.78 o -4 6 1 94.94 90.55 1.50 o -3 6 1 1041.53 931.63 8.24 o -2 6 1 150.99 170.05 2.92 o -1 6 1 1992.10 2112.82 17.73 o 0 6 1 77.19 61.99 0.84 o 1 6 1 2483.77 2381.96 23.00 o 2 6 1 0.02 0.50 0.19 o 3 6 1 366.28 361.52 3.30 o 4 6 1 220.22 224.69 2.77 o 5 6 1 257.95 266.37 3.90 o 6 6 1 6.59 8.71 1.07 o 7 6 1 10.50 12.60 1.31 o -8 7 1 56.76 59.71 2.58 o -7 7 1 13.62 14.52 1.35 o -6 7 1 45.43 48.37 1.30 o -5 7 1 90.36 89.92 1.65 o -4 7 1 261.98 248.76 2.98 o -3 7 1 552.65 576.29 5.41 o -2 7 1 174.78 158.63 1.89 o -1 7 1 248.17 290.27 2.98 o 0 7 1 1508.20 1544.51 11.75 o 1 7 1 63.03 70.73 1.09 o 2 7 1 776.02 795.97 7.18 o 3 7 1 10.97 9.43 0.52 o 4 7 1 84.50 80.65 1.48 o 5 7 1 54.76 57.80 1.83 o 6 7 1 0.45 -0.35 0.67 o 7 7 1 30.54 29.10 1.78 o -7 8 1 11.74 9.85 1.25 o -6 8 1 44.44 39.27 1.21 o -5 8 1 8.09 8.59 0.62 o -4 8 1 230.91 213.09 2.73 o -3 8 1 18.70 8.95 0.58 o -2 8 1 472.71 570.15 5.40 o -1 8 1 322.11 376.59 3.79 o 0 8 1 19.41 38.24 0.84 o 1 8 1 64.83 84.97 1.29 o 2 8 1 124.60 148.80 1.89 o 3 8 1 273.61 293.28 3.32 o 4 8 1 42.01 41.30 1.32 o 5 8 1 53.12 51.40 1.57 o 6 8 1 26.36 29.55 1.35 o 7 8 1 0.47 1.34 0.94 o -7 9 1 1.77 3.26 0.98 o -6 9 1 1.40 0.86 0.58 o -5 9 1 61.90 60.55 1.42 o -4 9 1 299.04 298.84 3.55 o -3 9 1 56.53 58.90 1.38 o -2 9 1 1503.88 1536.47 13.38 o -1 9 1 33.18 46.02 1.98 o 0 9 1 1419.10 1363.46 13.70 o 1 9 1 272.67 275.22 3.03 o 2 9 1 930.37 902.98 8.24 o 3 9 1 156.91 160.30 3.11 o 4 9 1 499.63 481.69 6.13 o 5 9 1 1.88 2.54 0.62 o 6 9 1 66.87 69.15 1.98 o 7 9 1 4.06 8.00 1.78 o -7 10 1 5.81 6.04 1.25 o -6 10 1 31.37 27.89 1.33 o -5 10 1 2.77 2.88 0.63 o -4 10 1 22.26 25.68 0.93 o -3 10 1 955.94 938.39 10.07 o -2 10 1 10.98 14.25 0.84 o -1 10 1 308.80 292.97 3.28 o 0 10 1 74.46 76.21 1.56 o 1 10 1 674.63 672.67 6.44 o 2 10 1 116.95 119.02 2.13 o 3 10 1 401.78 404.17 5.30 o 4 10 1 69.56 66.02 1.77 o 5 10 1 57.10 60.60 1.81 o 6 10 1 0.01 1.95 0.91 o -6 11 1 3.96 2.68 0.78 o -5 11 1 15.60 15.65 1.05 o -4 11 1 171.64 160.64 2.46 o -3 11 1 38.22 36.44 1.20 o -2 11 1 22.77 23.15 0.81 o -1 11 1 337.14 326.03 4.18 o 0 11 1 7.33 7.69 0.99 o 1 11 1 90.25 87.28 1.64 o 2 11 1 639.61 626.43 10.56 o 3 11 1 75.86 74.46 3.64 o 4 11 1 77.77 67.21 2.29 o 5 11 1 64.24 59.92 3.88 o 6 11 1 25.56 25.08 4.00 o -6 12 1 1.48 2.89 0.79 o -5 12 1 159.67 164.53 3.20 o -4 12 1 43.13 42.52 1.53 o -3 12 1 11.77 16.63 0.93 o -2 12 1 87.92 76.39 1.50 o -1 12 1 1760.93 1717.22 17.37 o 0 12 1 5.95 3.96 0.71 o 1 12 1 296.52 292.84 4.14 o 2 12 1 46.23 48.59 1.88 o 3 12 1 290.89 296.47 7.25 o 4 12 1 8.30 10.35 1.15 o 5 12 1 63.80 63.13 4.33 o -5 13 1 3.36 4.00 1.37 o -4 13 1 71.51 65.80 2.36 o -3 13 1 0.21 0.47 0.88 o -2 13 1 213.34 213.02 4.05 o -1 13 1 128.27 122.97 2.33 o 0 13 1 364.95 360.12 5.90 o 1 13 1 61.55 68.36 3.14 o 2 13 1 716.45 692.63 10.38 o 3 13 1 18.21 18.28 1.36 o 4 13 1 9.16 12.54 1.96 o 5 13 1 32.40 33.23 2.90 o -4 14 1 0.14 0.00 1.07 o -3 14 1 39.09 34.22 2.52 o -2 14 1 1.00 1.04 0.99 o -1 14 1 6.40 5.83 0.87 o 0 14 1 1.06 5.42 0.83 o 1 14 1 62.12 73.27 2.29 o 2 14 1 30.27 30.00 1.68 o 3 14 1 5.27 3.32 0.96 o 4 14 1 20.62 23.25 3.22 o -3 15 1 0.03 -0.82 0.82 o -2 15 1 209.19 202.52 6.19 o -1 15 1 0.38 -0.57 0.57 o 0 15 1 249.62 262.82 5.05 o 1 15 1 4.46 3.01 0.81 o 2 15 1 87.87 93.57 3.01 o 3 15 1 21.81 22.22 2.41 o -2 16 1 5.22 9.81 1.70 o -1 16 1 69.86 71.76 3.30 o 0 16 1 63.87 72.73 2.45 o 1 16 1 189.19 205.99 6.52 o 0 17 1 5.88 5.18 1.42 o -9 0 2 70.49 67.59 3.75 o -8 0 2 62.81 57.12 3.21 o -7 0 2 30.44 27.31 2.14 o -6 0 2 188.44 184.54 5.32 o -5 0 2 302.78 316.19 7.27 o -4 0 2 28.99 18.33 0.66 o -3 0 2 1489.70 1833.81 22.15 o -2 0 2 9964.73 10495.68 289.67 o -1 0 2 661.90 707.49 12.22 o 0 0 2 273.29 207.22 4.05 o 1 0 2 34045.27 30375.81 1066.15 o 2 0 2 1882.49 1798.55 21.81 o 3 0 2 0.16 1.32 0.68 o 4 0 2 721.53 712.66 9.52 o 5 0 2 160.76 157.74 4.69 o 6 0 2 7.08 5.34 1.23 o 7 0 2 103.94 106.91 4.38 o 8 0 2 36.36 43.42 3.04 o -9 1 2 5.62 5.68 1.13 o -8 1 2 2.79 3.13 1.45 o -7 1 2 64.85 66.20 2.27 o -6 1 2 133.49 125.70 3.62 o -5 1 2 391.15 395.06 6.11 o -4 1 2 899.79 1039.10 11.79 o -3 1 2 954.09 1004.49 8.80 o -2 1 2 195.86 175.36 1.52 o -1 1 2 1491.30 1383.42 47.54 o 0 1 2 197.95 236.68 2.65 o 1 1 2 33111.41 34705.66 801.35 o 2 1 2 334.23 371.90 3.60 o 3 1 2 139.73 132.40 1.69 o 4 1 2 130.73 126.53 1.77 o 5 1 2 161.25 162.82 3.39 o 6 1 2 14.98 15.83 1.18 o 7 1 2 31.42 34.10 3.67 o 8 1 2 0.01 -0.53 0.79 o -9 2 2 20.88 19.74 1.59 o -8 2 2 42.83 42.13 1.98 o -7 2 2 97.79 103.94 2.88 o -6 2 2 2.27 1.29 0.61 o -5 2 2 211.17 223.24 3.02 o -4 2 2 219.76 187.79 2.52 o -3 2 2 18.06 44.68 1.01 o -2 2 2 3631.10 3752.67 97.01 o -1 2 2 102.90 102.12 1.09 o 0 2 2 4514.91 4991.92 41.48 o 1 2 2 2126.54 2355.02 19.95 o 2 2 2 868.64 903.40 8.04 o 3 2 2 1117.31 1120.15 9.98 o 4 2 2 226.83 229.03 3.20 o 5 2 2 11.45 9.32 0.90 o 6 2 2 96.91 92.25 4.85 o 7 2 2 0.06 -0.15 0.72 o 8 2 2 1.98 -0.58 1.36 o -9 3 2 3.45 2.94 1.00 o -8 3 2 0.03 -0.44 0.70 o -7 3 2 63.76 62.78 2.22 o -6 3 2 28.19 28.16 1.44 o -5 3 2 30.79 29.13 1.33 o -4 3 2 209.97 222.62 2.92 o -3 3 2 590.95 559.87 6.06 o -2 3 2 381.39 372.63 3.41 o -1 3 2 6082.18 5763.84 67.05 o 0 3 2 1068.36 1245.65 12.22 o 1 3 2 1480.36 1360.96 11.75 o 2 3 2 1134.69 1222.08 10.72 o 3 3 2 1136.08 1115.87 9.98 o 4 3 2 950.35 962.68 10.38 o 5 3 2 275.54 281.48 3.96 o 6 3 2 15.22 14.71 1.18 o 7 3 2 3.72 5.69 1.23 o -8 4 2 0.14 -0.26 0.77 o -7 4 2 113.93 110.87 3.02 o -6 4 2 263.66 267.78 5.51 o -5 4 2 137.25 128.68 2.16 o -4 4 2 182.86 182.77 6.64 o -3 4 2 1308.33 1280.46 10.98 o -2 4 2 2745.71 2821.87 23.43 o -1 4 2 3885.18 4004.60 52.75 o 0 4 2 951.12 978.33 8.12 o 1 4 2 559.61 576.83 6.83 o 2 4 2 220.96 247.40 2.31 o 3 4 2 0.23 1.44 0.29 o 4 4 2 99.83 92.09 1.83 o 5 4 2 3.47 3.71 0.57 o 6 4 2 106.32 110.20 2.98 o 7 4 2 3.06 3.57 0.97 o -8 5 2 50.35 46.29 2.17 o -7 5 2 399.61 412.58 9.01 o -6 5 2 24.24 24.30 1.42 o -5 5 2 356.10 363.13 3.99 o -4 5 2 889.46 930.45 9.83 o -3 5 2 379.71 377.86 3.64 o -2 5 2 127.79 136.36 1.57 o -1 5 2 4210.54 4255.41 61.77 o 0 5 2 199.38 212.53 2.28 o 1 5 2 149.69 126.99 1.19 o 2 5 2 15.47 16.67 0.46 o 3 5 2 1.73 2.85 0.30 o 4 5 2 36.32 41.48 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