#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2217004.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_2217004_Fobs loop_ _publ_author_name 'Zou, Fang' 'Xuan, Wei-Min' 'Fang, Xue-Ming' 'Zhang, Hui' _publ_section_title ; 4-Amino-3-(4-pyridyl)-1,2,4-triazole-5(4H)-thione ; _journal_coeditor_code CV2366 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o213 _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 93.432 _cell_angle_gamma 90.000 _cell_length_a 7.7220 _cell_length_b 14.2151 _cell_length_c 15.0681 _exptl_crystal_F_000 800.00 _reflns_d_resolution_high 0.8110 _[local]_cod_data_source_file cv2366Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' zm in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 497.49 _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 2512.95 2254.84 70.80 o 4 0 0 9.62 6.56 6.08 o 6 0 0 17.59 20.96 10.37 o 8 0 0 241.59 266.32 68.73 o 1 1 0 945.72 989.17 22.64 o 3 1 0 973.45 1034.23 25.49 o 5 1 0 1414.13 1322.65 34.90 o 7 1 0 217.55 214.70 19.17 o 9 1 0 16.57 -11.76 54.26 o 0 2 0 2367.03 2225.20 107.05 o 2 2 0 7438.95 7247.37 146.59 o 4 2 0 4269.67 4815.51 97.02 o 6 2 0 197.99 209.11 15.15 o 8 2 0 53.69 83.23 30.91 o 1 3 0 7590.14 8017.91 188.84 o 3 3 0 121.71 149.90 13.06 o 5 3 0 2634.88 2655.70 65.85 o 7 3 0 73.02 92.80 26.89 o 9 3 0 337.78 321.26 86.81 o 0 4 0 15197.17 15043.57 512.96 o 2 4 0 271.84 331.47 15.81 o 4 4 0 52.74 67.48 9.35 o 6 4 0 177.48 192.50 21.04 o 8 4 0 80.07 114.72 23.92 o 1 5 0 6950.26 6393.69 136.77 o 3 5 0 23.61 22.18 6.09 o 5 5 0 1265.62 1115.46 48.20 o 7 5 0 44.00 72.82 18.77 o 9 5 0 32.35 116.10 55.28 o 0 6 0 2234.11 2200.31 87.77 o 2 6 0 16.66 40.54 8.93 o 6 6 0 96.50 109.21 19.61 o 8 6 0 44.36 38.76 19.22 o 1 7 0 125.65 207.79 12.41 o 3 7 0 6.21 13.86 6.75 o 5 7 0 1730.62 1582.73 69.94 o 7 7 0 89.17 109.85 25.10 o 0 8 0 2514.76 2274.59 144.46 o 2 8 0 570.25 706.60 28.81 o 4 8 0 161.42 148.78 18.41 o 6 8 0 151.03 167.20 26.06 o 8 8 0 0.40 27.32 17.77 o 1 9 0 846.71 782.05 30.72 o 3 9 0 327.02 245.61 27.28 o 5 9 0 44.73 66.75 15.31 o 7 9 0 5.65 26.18 17.46 o 0 10 0 2760.01 2348.86 101.09 o 2 10 0 78.83 87.86 15.97 o 4 10 0 674.00 627.89 42.29 o 6 10 0 56.19 63.31 20.08 o 1 11 0 248.61 257.12 25.27 o 3 11 0 34.97 26.25 14.36 o 5 11 0 10.24 14.50 19.77 o 7 11 0 78.30 102.56 27.58 o 0 12 0 1170.10 990.22 96.76 o 2 12 0 982.62 934.00 49.28 o 4 12 0 16.73 31.46 15.50 o 6 12 0 42.76 77.02 22.67 o 1 13 0 79.28 91.03 19.25 o 3 13 0 0.18 6.96 12.65 o 5 13 0 378.89 373.24 49.42 o 0 14 0 160.45 149.66 47.70 o 2 14 0 39.96 59.82 18.15 o 4 14 0 250.37 240.94 40.52 o 1 15 0 0.00 5.86 19.90 o 3 15 0 0.32 14.27 16.15 o 0 16 0 6.53 45.67 33.46 o 2 16 0 2.80 24.93 25.26 o 1 17 0 9.26 45.13 45.78 o -9 1 1 39.68 24.64 55.84 o -7 1 1 472.88 372.75 22.84 o -5 1 1 440.35 436.55 19.92 o -3 1 1 1914.77 1916.28 41.28 o -1 1 1 918.30 939.31 21.18 o 1 1 1 87.96 104.36 9.40 o 3 1 1 116.81 118.76 8.07 o 5 1 1 173.06 180.26 13.40 o 7 1 1 118.69 144.92 20.10 o 9 1 1 106.38 67.37 68.28 o -8 2 1 18.07 31.28 16.71 o -6 2 1 40.03 50.02 9.29 o -4 2 1 123.28 140.56 16.02 o -2 2 1 48.80 60.04 5.89 o 0 2 1 30593.36 26375.36 602.76 o 2 2 1 38837.73 38402.27 865.67 o 4 2 1 1.30 3.77 4.21 o 6 2 1 85.44 87.74 12.87 o 8 2 1 5.82 31.05 21.75 o -9 3 1 162.44 155.20 40.53 o -7 3 1 11.98 9.36 11.71 o -5 3 1 572.74 564.78 22.93 o -3 3 1 164.24 211.10 19.60 o -1 3 1 688.22 752.10 23.10 o 1 3 1 1022.72 1045.96 27.01 o 3 3 1 185.20 207.99 20.03 o 5 3 1 53.16 73.88 9.10 o 7 3 1 178.18 183.94 23.17 o 9 3 1 0.01 35.72 68.28 o -8 4 1 0.53 20.20 15.74 o -6 4 1 100.88 168.16 28.06 o -4 4 1 597.06 659.70 22.68 o -2 4 1 1679.66 1605.68 45.94 o 0 4 1 241.12 223.60 9.94 o 2 4 1 1007.61 987.98 33.24 o 4 4 1 45.42 37.43 11.98 o 6 4 1 117.52 116.54 17.37 o 8 4 1 4.04 32.36 35.49 o -9 5 1 307.67 306.25 42.28 o -7 5 1 32.38 60.24 17.76 o -5 5 1 23.34 17.74 9.31 o -3 5 1 16.38 17.56 7.80 o -1 5 1 4104.54 4442.04 135.27 o 1 5 1 371.53 370.50 13.41 o 3 5 1 4025.28 4187.77 95.22 o 5 5 1 14.82 18.17 7.79 o 7 5 1 13.37 13.30 14.13 o 9 5 1 11.35 102.20 37.35 o -8 6 1 48.62 53.59 20.67 o -6 6 1 556.35 517.59 30.01 o -4 6 1 1020.67 979.37 78.00 o -2 6 1 277.68 311.15 16.35 o 0 6 1 773.77 648.04 19.65 o 2 6 1 607.65 597.96 21.79 o 4 6 1 4.41 21.92 7.22 o 6 6 1 192.10 150.58 25.31 o 8 6 1 152.17 176.05 29.94 o -7 7 1 7.92 32.40 17.06 o -5 7 1 376.36 373.67 26.29 o -3 7 1 360.70 419.83 21.74 o -1 7 1 1448.47 1267.81 41.02 o 1 7 1 30.01 42.56 6.13 o 3 7 1 642.23 543.47 25.63 o 5 7 1 109.51 118.50 16.51 o 7 7 1 140.58 143.41 27.20 o -8 8 1 3.13 32.34 17.98 o -6 8 1 1.35 14.46 13.41 o -4 8 1 74.31 82.05 17.67 o -2 8 1 5568.76 5900.02 154.09 o 0 8 1 80.76 102.99 10.97 o 2 8 1 149.97 153.62 14.73 o 4 8 1 1615.74 1347.39 49.34 o 6 8 1 13.35 10.88 18.16 o 8 8 1 0.34 13.20 19.29 o -7 9 1 248.44 287.09 34.55 o -5 9 1 416.77 427.35 27.67 o -3 9 1 102.74 102.48 15.75 o -1 9 1 416.57 379.57 20.05 o 1 9 1 1.60 3.25 4.39 o 3 9 1 120.98 109.83 15.96 o 5 9 1 15.00 16.56 18.44 o 7 9 1 158.09 166.51 38.18 o -6 10 1 391.42 385.63 42.56 o -4 10 1 108.46 132.69 20.12 o -2 10 1 690.84 702.00 51.45 o 0 10 1 494.46 540.60 35.23 o 2 10 1 7.77 42.07 10.87 o 4 10 1 378.35 299.76 35.96 o 6 10 1 40.77 58.04 25.91 o -7 11 1 8.22 22.04 18.30 o -5 11 1 1.82 9.98 11.43 o -3 11 1 140.20 173.69 23.85 o -1 11 1 1590.31 1519.28 64.60 o 1 11 1 1.89 17.15 9.55 o 3 11 1 979.79 904.02 50.45 o 5 11 1 14.08 21.43 17.25 o 7 11 1 11.96 43.02 23.27 o -6 12 1 1.95 17.35 18.03 o -4 12 1 546.50 512.91 40.19 o -2 12 1 2638.92 2392.37 93.74 o 0 12 1 484.15 438.78 31.87 o 2 12 1 207.92 246.69 28.50 o 4 12 1 1022.71 1052.18 46.43 o 6 12 1 313.34 272.96 53.73 o -5 13 1 56.26 48.84 21.90 o -3 13 1 36.11 33.87 15.18 o -1 13 1 618.36 561.58 37.77 o 1 13 1 0.20 8.26 11.58 o 3 13 1 376.43 418.29 39.75 o 5 13 1 35.95 35.16 20.51 o -4 14 1 5.76 24.54 18.94 o -2 14 1 42.14 50.20 17.57 o 0 14 1 394.29 428.09 54.23 o 2 14 1 415.89 460.97 39.46 o 4 14 1 26.58 34.62 21.18 o -3 15 1 60.66 82.80 21.47 o -1 15 1 630.44 685.43 69.76 o 1 15 1 8.04 31.05 21.00 o 3 15 1 464.62 453.78 43.44 o -2 16 1 244.27 324.20 56.52 o 0 16 1 6.59 49.15 24.86 o 2 16 1 2.18 30.75 25.06 o -1 17 1 233.95 369.72 61.27 o 1 17 1 1.15 25.74 24.91 o -8 0 2 79.49 91.52 35.72 o -6 0 2 1294.99 1134.78 106.81 o -4 0 2 332.83 308.59 21.79 o -2 0 2 989.84 965.29 30.75 o 0 0 2 2180.95 2363.40 225.06 o 2 0 2 247496.97 226077.81 11174.81 o 4 0 2 2182.37 2098.52 69.09 o 6 0 2 50.91 58.99 13.97 o 8 0 2 4.07 -33.69 46.80 o -9 1 2 74.49 106.03 57.42 o -7 1 2 11.47 9.16 8.19 o -5 1 2 1109.45 1118.42 30.26 o -3 1 2 6621.75 6557.02 125.04 o -1 1 2 4266.91 4254.11 200.98 o 1 1 2 76.47 143.17 13.68 o 3 1 2 2034.33 1823.89 42.45 o 5 1 2 216.43 225.39 15.98 o 7 1 2 210.13 305.44 35.32 o 9 1 2 37.83 196.52 91.11 o -8 2 2 169.14 219.20 24.45 o -6 2 2 229.99 212.56 22.87 o -4 2 2 847.00 739.84 23.75 o -2 2 2 9718.45 10932.80 219.54 o 0 2 2 4684.42 5129.94 141.71 o 2 2 2 726.27 923.87 29.65 o 4 2 2 1477.54 1345.37 34.55 o 6 2 2 1021.12 1002.00 40.95 o 8 2 2 38.04 57.33 25.26 o -9 3 2 130.17 157.91 28.42 o -7 3 2 1293.14 1130.34 45.04 o -5 3 2 432.83 379.74 31.98 o -3 3 2 9266.46 9342.08 191.46 o -1 3 2 212.75 176.56 11.65 o 1 3 2 11439.95 12077.40 270.93 o 3 3 2 1326.26 1260.78 31.61 o 5 3 2 247.07 231.72 21.03 o 7 3 2 444.75 444.32 32.39 o 9 3 2 6.19 84.78 73.48 o -8 4 2 0.98 3.75 14.04 o -6 4 2 437.26 405.64 25.07 o -4 4 2 1007.18 1015.59 29.55 o -2 4 2 1193.36 1109.50 33.60 o 0 4 2 260.86 304.20 12.58 o 2 4 2 9127.09 8993.50 188.13 o 4 4 2 1030.70 1096.62 29.60 o 6 4 2 3.06 10.35 11.34 o 8 4 2 25.53 42.99 28.63 o -9 5 2 4.86 20.33 17.80 o -7 5 2 294.50 335.94 58.83 o -5 5 2 259.76 201.21 25.95 o -3 5 2 4347.04 4157.56 106.51 o -1 5 2 73.05 93.14 10.97 o 1 5 2 4048.87 4064.08 87.91 o 3 5 2 1550.21 1243.32 37.26 o 5 5 2 89.89 88.57 17.85 o 7 5 2 234.06 240.08 30.24 o -8 6 2 351.15 400.84 50.04 o -6 6 2 122.03 136.62 18.70 o -4 6 2 710.58 729.87 35.03 o -2 6 2 7597.44 7906.11 235.61 o 0 6 2 3.87 4.48 3.67 o 2 6 2 1416.78 1348.25 38.51 o 4 6 2 17.09 39.48 9.37 o 6 6 2 1305.46 1260.40 113.72 o 8 6 2 5.40 42.51 29.99 o -7 7 2 53.55 80.54 23.62 o -5 7 2 219.20 228.28 40.51 o -3 7 2 4974.86 4954.56 127.26 o -1 7 2 0.56 4.90 5.39 o 1 7 2 3.04 7.58 3.71 o 3 7 2 0.62 12.77 6.68 o 5 7 2 55.36 65.99 17.43 o 7 7 2 390.39 360.41 57.13 o -8 8 2 65.83 83.13 22.52 o -6 8 2 16.83 23.47 14.75 o -4 8 2 598.63 600.53 32.10 o -2 8 2 207.22 166.54 18.83 o 0 8 2 1022.00 1131.73 32.14 o 2 8 2 1147.51 1075.78 34.35 o 4 8 2 126.05 117.31 17.44 o 6 8 2 28.99 24.32 15.44 o 8 8 2 16.27 35.62 21.12 o -7 9 2 263.41 286.44 35.41 o -5 9 2 31.53 49.47 13.55 o -3 9 2 339.85 272.21 25.38 o -1 9 2 960.71 974.56 36.53 o 1 9 2 509.08 484.45 20.01 o 3 9 2 586.33 513.09 27.41 o 5 9 2 147.40 156.68 26.72 o 7 9 2 3.61 13.71 17.60 o -6 10 2 26.24 42.12 14.39 o -4 10 2 67.74 77.46 22.03 o -2 10 2 960.46 852.59 58.02 o 0 10 2 137.93 155.14 14.65 o 2 10 2 1995.20 1804.03 58.49 o 4 10 2 13.49 28.23 16.00 o 6 10 2 287.52 301.52 36.29 o -7 11 2 94.53 85.35 26.46 o -5 11 2 264.92 289.64 31.15 o -3 11 2 2.98 -4.20 9.67 o -1 11 2 13.20 14.55 9.00 o 1 11 2 310.49 228.23 54.43 o 3 11 2 111.05 126.23 18.75 o 5 11 2 13.90 33.45 18.00 o 7 11 2 2.86 23.63 19.93 o -6 12 2 0.29 9.49 16.12 o -4 12 2 93.40 108.58 22.15 o -2 12 2 84.63 136.15 22.03 o 0 12 2 1586.35 1386.16 62.43 o 2 12 2 1047.72 993.80 41.66 o 4 12 2 304.22 314.34 35.72 o 6 12 2 1.28 -7.70 17.25 o -5 13 2 1.95 8.09 13.42 o -3 13 2 1069.76 994.96 87.07 o -1 13 2 1.78 8.74 11.21 o 1 13 2 35.56 41.28 15.33 o 3 13 2 37.47 53.16 16.46 o 5 13 2 0.81 -1.56 17.68 o -4 14 2 0.00 9.88 14.26 o -2 14 2 374.50 369.37 36.18 o 0 14 2 8.80 21.56 19.25 o 2 14 2 87.18 105.05 22.44 o 4 14 2 28.73 33.93 21.42 o -3 15 2 11.22 38.76 17.06 o -1 15 2 0.10 2.08 20.45 o 1 15 2 7.39 40.99 22.65 o 3 15 2 0.02 20.18 21.78 o -2 16 2 187.28 190.07 41.99 o 0 16 2 3.21 35.22 25.59 o 2 16 2 6.66 26.33 24.20 o -1 17 2 1.47 24.38 26.79 o 1 17 2 41.51 62.19 33.36 o -9 1 3 33.17 56.46 23.49 o -7 1 3 39.77 47.53 10.33 o -5 1 3 2049.07 2158.29 49.29 o -3 1 3 1537.97 1672.87 39.82 o -1 1 3 3496.25 3490.46 129.71 o 1 1 3 971.56 930.81 38.89 o 3 1 3 240.74 261.83 12.76 o 5 1 3 412.45 405.38 25.58 o 7 1 3 0.34 -7.94 18.59 o 9 1 3 36.15 90.95 51.11 o -8 2 3 37.11 52.69 15.37 o -6 2 3 0.93 -0.32 6.83 o -4 2 3 230.04 250.02 17.42 o -2 2 3 198.93 182.99 11.91 o 0 2 3 2741.38 2742.65 83.42 o 2 2 3 4375.71 4793.96 134.43 o 4 2 3 11125.75 11806.22 227.17 o 6 2 3 15.80 34.35 14.75 o 8 2 3 41.39 41.50 26.64 o -9 3 3 10.39 21.28 17.77 o -7 3 3 377.90 381.11 36.19 o -5 3 3 82.48 89.90 18.39 o -3 3 3 1545.38 1689.25 48.01 o -1 3 3 276.66 280.40 14.19 o 1 3 3 4903.23 5007.07 119.97 o 3 3 3 1329.66 1405.91 35.25 o 5 3 3 87.94 128.31 20.92 o 7 3 3 22.49 28.66 22.23 o 9 3 3 48.66 115.07 79.13 o -8 4 3 40.06 46.34 14.60 o -6 4 3 14.18 27.62 10.27 o -4 4 3 454.62 490.52 21.92 o -2 4 3 2605.93 2829.64 89.59 o 0 4 3 4187.80 4406.00 108.28 o 2 4 3 1.28 21.57 6.37 o 4 4 3 551.53 553.62 49.60 o 6 4 3 7.15 25.93 11.81 o 8 4 3 29.49 91.34 34.17 o -9 5 3 53.13 103.76 37.08 o -7 5 3 925.28 916.37 71.33 o -5 5 3 117.99 92.65 13.60 o -3 5 3 37.74 74.06 24.92 o -1 5 3 50.17 60.17 9.24 o 1 5 3 936.14 970.31 32.46 o 3 5 3 868.34 938.56 36.09 o 5 5 3 1555.47 1511.30 53.41 o 7 5 3 23.58 33.49 23.35 o -8 6 3 6.10 31.92 16.16 o -6 6 3 193.98 212.90 22.14 o -4 6 3 1738.07 1660.87 73.35 o -2 6 3 2125.69 2457.20 84.15 o 0 6 3 226.00 217.11 12.81 o 2 6 3 751.97 788.29 27.51 o 4 6 3 462.21 445.50 38.28 o 6 6 3 38.32 41.04 19.64 o 8 6 3 30.60 59.50 31.44 o -7 7 3 105.21 114.35 19.46 o -5 7 3 210.23 197.03 20.30 o -3 7 3 447.83 372.69 24.05 o -1 7 3 423.06 410.86 23.36 o 1 7 3 714.80 636.98 25.98 o 3 7 3 40.43 34.04 8.83 o 5 7 3 43.05 45.53 24.64 o 7 7 3 24.27 25.73 18.11 o -8 8 3 329.37 318.11 70.76 o -6 8 3 5.61 19.11 11.06 o -4 8 3 0.09 6.72 7.66 o -2 8 3 227.04 256.98 21.28 o 0 8 3 7387.31 7601.88 184.28 o 2 8 3 1.25 7.98 5.87 o 4 8 3 63.57 71.67 17.68 o 6 8 3 228.38 225.75 29.65 o 8 8 3 0.61 39.79 31.14 o -7 9 3 620.40 569.23 50.62 o -5 9 3 524.38 488.98 32.67 o -3 9 3 596.79 641.96 36.47 o -1 9 3 546.11 546.57 58.33 o 1 9 3 758.64 754.17 27.33 o 3 9 3 0.86 -2.78 7.38 o 5 9 3 44.03 57.61 28.98 o 7 9 3 4.67 24.09 17.24 o -6 10 3 8.63 15.83 14.09 o -4 10 3 1191.03 1103.68 53.49 o -2 10 3 115.11 120.34 18.11 o 0 10 3 413.20 409.46 30.79 o 2 10 3 1108.16 1110.99 42.53 o 4 10 3 13.26 15.08 14.93 o 6 10 3 89.45 89.54 24.83 o -7 11 3 85.74 106.86 25.59 o -5 11 3 97.12 130.82 24.74 o -3 11 3 45.89 80.57 17.80 o -1 11 3 429.54 412.89 23.19 o 1 11 3 1546.53 1585.52 144.69 o 3 11 3 11.63 13.40 11.46 o 5 11 3 385.54 337.14 38.58 o 7 11 3 2.78 22.26 19.70 o -6 12 3 33.46 36.69 22.02 o -4 12 3 13.52 19.29 12.32 o -2 12 3 488.40 476.27 34.31 o 0 12 3 3446.86 3305.96 156.14 o 2 12 3 529.97 462.57 51.85 o 4 12 3 64.56 89.83 23.26 o 6 12 3 245.93 251.87 48.86 o -5 13 3 9.23 43.42 16.79 o -3 13 3 69.10 98.45 21.12 o -1 13 3 12.62 17.27 18.60 o 1 13 3 441.33 442.37 45.12 o 3 13 3 0.06 4.38 15.27 o 5 13 3 112.14 103.04 27.42 o -4 14 3 326.23 361.45 44.63 o -2 14 3 14.31 19.99 13.31 o 0 14 3 18.69 -8.97 19.44 o 2 14 3 295.54 347.65 36.57 o 4 14 3 324.43 303.48 61.83 o -3 15 3 225.48 221.58 31.09 o -1 15 3 130.93 167.38 36.96 o 1 15 3 393.04 473.62 58.75 o 3 15 3 30.91 61.35 23.96 o -2 16 3 21.57 61.00 28.38 o 0 16 3 194.91 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