#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/96/2229605.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_2229605_Fobs loop_ _publ_author_name 'Zhao, Pusu' 'Guo, Zhiyan' 'Xiao, Hailian' _publ_section_title ; Bis(2-aminopyridinium) 5,5'-disulfanediylbis(1,3,4-thiadiazole-2-thiolate) monohydrate ; _journal_coeditor_code CV5028 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o836 _journal_volume 67 _journal_year 2011 _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 98.128 _cell_angle_gamma 90.000 _cell_length_a 7.3109 _cell_length_b 14.1123 _cell_length_c 20.9302 _exptl_crystal_F_000 1040.00 _reflns_d_resolution_high 0.7701 _[local]_cod_data_source_file cv5028Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' B in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 583.43 _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 2643.89 2680.86 106.02 o 2 0 0 70548.55 77418.02 690.81 o 3 0 0 699.29 694.86 26.34 o 4 0 0 8545.76 8580.09 207.31 o 5 0 0 565.30 541.57 66.18 o 6 0 0 269.35 292.40 58.07 o 7 0 0 306.21 320.76 87.11 o 8 0 0 354.34 337.64 57.40 o 9 0 0 1153.43 1057.49 111.42 o 1 1 0 10502.68 11202.63 201.12 o 2 1 0 8124.67 8305.49 114.65 o 3 1 0 477.35 458.23 28.35 o 4 1 0 773.31 717.51 40.77 o 5 1 0 113.49 157.88 28.39 o 6 1 0 2.05 22.43 30.61 o 7 1 0 96.65 119.14 46.55 o 8 1 0 813.73 809.51 50.62 o 9 1 0 5.55 70.76 69.24 o 0 2 0 33653.27 31981.88 804.26 o 1 2 0 38.68 50.19 10.67 o 2 2 0 8663.35 9126.41 172.39 o 3 2 0 602.97 667.13 32.16 o 4 2 0 1651.91 1597.28 50.67 o 5 2 0 323.26 332.12 32.37 o 6 2 0 33.42 55.40 34.86 o 7 2 0 176.31 230.58 38.97 o 8 2 0 37.70 66.14 54.22 o 9 2 0 322.42 373.92 76.24 o 1 3 0 147.07 140.56 18.15 o 2 3 0 516.17 492.97 17.74 o 3 3 0 0.03 9.80 20.47 o 4 3 0 39.42 61.48 22.68 o 5 3 0 283.34 285.90 38.19 o 6 3 0 0.74 34.51 42.90 o 7 3 0 13.16 41.41 48.53 o 8 3 0 10.61 69.04 39.60 o 9 3 0 112.97 173.31 60.16 o 0 4 0 3277.11 3277.46 72.26 o 1 4 0 380.89 391.37 10.40 o 2 4 0 5438.13 5359.18 127.52 o 3 4 0 134.60 142.18 18.55 o 4 4 0 301.12 306.45 22.02 o 5 4 0 680.40 692.84 42.73 o 6 4 0 608.53 596.73 28.00 o 7 4 0 129.10 137.39 43.90 o 8 4 0 221.14 283.34 44.60 o 9 4 0 597.35 603.83 79.59 o 1 5 0 9997.45 9994.98 178.95 o 2 5 0 145.55 176.83 17.03 o 3 5 0 5967.68 5984.05 123.76 o 4 5 0 950.23 992.55 28.86 o 5 5 0 23.81 66.48 46.73 o 6 5 0 391.05 371.47 35.48 o 7 5 0 128.90 156.53 31.84 o 8 5 0 2.56 39.89 58.48 o 9 5 0 5.51 86.28 75.77 o 0 6 0 9249.55 8940.69 79.68 o 1 6 0 208.81 209.34 19.08 o 2 6 0 2261.99 2300.97 72.93 o 3 6 0 447.50 507.04 35.55 o 4 6 0 1958.17 1881.45 45.17 o 5 6 0 15.17 58.45 32.93 o 6 6 0 134.64 161.46 31.86 o 7 6 0 180.69 185.36 36.67 o 8 6 0 872.62 859.63 60.44 o 1 7 0 2759.30 2885.07 50.37 o 2 7 0 418.23 475.74 17.68 o 3 7 0 2304.49 2193.90 48.59 o 4 7 0 184.33 185.45 23.20 o 5 7 0 470.25 471.17 31.63 o 6 7 0 577.50 588.71 47.83 o 7 7 0 260.66 282.83 52.09 o 8 7 0 230.80 269.68 56.96 o 0 8 0 4382.25 4466.97 30.39 o 1 8 0 4074.25 4141.86 53.93 o 2 8 0 2879.30 2810.70 81.37 o 3 8 0 365.03 386.08 30.15 o 4 8 0 614.30 633.81 23.60 o 5 8 0 1866.83 1773.18 70.28 o 6 8 0 196.45 246.74 50.29 o 7 8 0 119.27 115.75 36.29 o 8 8 0 591.02 610.22 55.16 o 1 9 0 4872.32 4789.41 56.74 o 2 9 0 63.29 61.52 28.86 o 3 9 0 635.71 618.26 33.66 o 4 9 0 426.96 445.65 22.91 o 5 9 0 37.28 68.51 40.08 o 6 9 0 296.95 305.07 47.78 o 7 9 0 1.42 51.80 32.01 o 8 9 0 435.93 526.99 37.28 o 0 10 0 5621.37 5360.36 146.54 o 1 10 0 2574.25 2469.64 18.56 o 2 10 0 1222.98 1148.42 45.66 o 3 10 0 1867.98 1593.42 396.73 o 4 10 0 1583.29 1641.82 60.40 o 5 10 0 240.47 259.19 38.75 o 6 10 0 779.01 726.73 35.84 o 7 10 0 1.68 69.97 38.44 o 1 11 0 1622.68 1522.68 29.40 o 2 11 0 2877.14 2671.48 61.80 o 3 11 0 86.44 101.11 28.07 o 4 11 0 2116.41 2105.31 58.51 o 5 11 0 16.97 43.05 33.41 o 6 11 0 1725.29 1712.23 65.33 o 7 11 0 127.83 182.48 45.65 o 0 12 0 2208.09 2131.18 79.01 o 1 12 0 333.56 333.59 56.05 o 2 12 0 5.53 31.67 15.92 o 3 12 0 976.95 850.82 153.96 o 4 12 0 771.85 768.93 44.15 o 5 12 0 41.65 63.07 37.64 o 6 12 0 296.63 331.99 47.64 o 7 12 0 310.43 341.44 36.68 o 1 13 0 644.75 582.77 56.72 o 2 13 0 258.43 270.80 16.81 o 3 13 0 121.45 146.03 28.75 o 4 13 0 12.31 60.23 32.56 o 5 13 0 7.20 58.00 26.90 o 6 13 0 14.82 96.41 35.94 o 0 14 0 611.54 683.38 38.49 o 1 14 0 119.73 127.63 93.19 o 2 14 0 343.20 359.92 79.68 o 3 14 0 136.04 151.61 20.77 o 4 14 0 4.94 42.18 47.10 o 5 14 0 15.07 36.31 34.71 o 6 14 0 28.40 106.90 37.02 o 1 15 0 1088.51 973.08 83.06 o 2 15 0 1519.58 1385.00 107.37 o 3 15 0 282.74 291.28 23.27 o 4 15 0 6.79 53.38 33.10 o 5 15 0 95.56 153.67 62.30 o 0 16 0 32.35 72.93 68.20 o 1 16 0 112.62 139.78 60.78 o 2 16 0 215.50 314.68 69.55 o 3 16 0 69.39 104.92 40.92 o 4 16 0 57.03 113.91 26.37 o 1 17 0 7.77 54.02 61.45 o 2 17 0 382.74 401.79 64.83 o 3 17 0 1.38 27.01 60.10 o 0 18 0 350.77 370.05 45.24 o 1 18 0 130.96 204.61 69.55 o -9 1 1 55.27 120.76 43.72 o -8 1 1 69.22 112.33 51.53 o -7 1 1 143.16 195.48 62.31 o -6 1 1 499.66 470.74 47.35 o -5 1 1 39.75 58.16 28.41 o -4 1 1 2.44 25.59 20.65 o -3 1 1 827.88 799.17 17.51 o -2 1 1 5953.45 6284.52 71.50 o -1 1 1 1197.94 1177.95 32.41 o 0 1 1 104.44 4.99 3.08 o 1 1 1 1073.67 1030.24 30.58 o 2 1 1 4556.14 4788.99 89.81 o 3 1 1 86.16 100.24 15.84 o 4 1 1 10367.01 9868.87 126.07 o 5 1 1 165.47 172.22 28.65 o 6 1 1 7299.00 7116.03 165.33 o 7 1 1 282.88 311.00 38.55 o 8 1 1 22.88 76.53 41.82 o 9 1 1 22.13 86.74 47.21 o -9 2 1 17.48 57.44 56.07 o -8 2 1 157.51 206.13 57.46 o -7 2 1 43.41 95.86 33.33 o -6 2 1 1425.17 1377.28 47.90 o -5 2 1 263.89 278.52 29.36 o -4 2 1 3425.71 3255.45 100.44 o -3 2 1 156.31 165.03 19.03 o -2 2 1 13508.01 14206.65 113.43 o -1 2 1 621.28 672.61 20.49 o 0 2 1 2379.46 2326.55 55.48 o 1 2 1 2098.01 2109.71 37.00 o 2 2 1 49.13 49.45 20.26 o 3 2 1 70.63 119.44 20.94 o 4 2 1 59.55 74.11 20.09 o 5 2 1 5126.08 4676.10 134.80 o 6 2 1 1171.78 1171.10 58.38 o 7 2 1 2792.23 2749.14 67.89 o 8 2 1 337.05 338.94 45.24 o 9 2 1 211.10 218.14 50.94 o -9 3 1 235.50 266.47 75.77 o -8 3 1 17.90 52.00 52.24 o -7 3 1 44.08 63.52 39.42 o -6 3 1 199.99 228.11 36.97 o -5 3 1 8960.42 8734.67 152.28 o -4 3 1 47.97 60.42 18.38 o -3 3 1 8175.39 7991.63 70.76 o -2 3 1 76.55 99.36 16.05 o -1 3 1 3412.64 3535.08 56.51 o 0 3 1 547.34 526.49 20.27 o 1 3 1 415.51 419.71 19.14 o 2 3 1 4435.00 4460.91 88.46 o 3 3 1 300.68 314.35 26.98 o 4 3 1 9689.99 9687.02 182.70 o 5 3 1 127.39 132.99 35.99 o 6 3 1 4679.25 4528.87 83.26 o 7 3 1 824.46 798.32 47.00 o 8 3 1 591.88 597.27 54.89 o 9 3 1 29.33 91.59 54.95 o -9 4 1 179.16 249.77 41.36 o -8 4 1 0.85 40.31 43.33 o -7 4 1 158.95 206.17 39.99 o -6 4 1 1520.86 1554.33 62.94 o -5 4 1 227.42 226.95 30.67 o -4 4 1 660.65 650.69 25.28 o -3 4 1 3850.20 3849.23 49.54 o -2 4 1 5049.08 5246.50 74.62 o -1 4 1 2700.63 2720.02 80.02 o 0 4 1 1530.62 1530.65 27.69 o 1 4 1 1074.48 1116.12 38.15 o 2 4 1 351.56 367.90 22.23 o 3 4 1 1754.99 1731.40 38.28 o 4 4 1 0.03 24.19 32.85 o 5 4 1 220.43 206.20 38.13 o 6 4 1 97.57 116.11 33.58 o 7 4 1 173.84 219.94 46.30 o 8 4 1 32.21 85.55 46.40 o 9 4 1 2.46 68.72 61.80 o -9 5 1 47.56 101.64 58.52 o -8 5 1 31.80 54.40 41.00 o -7 5 1 45.60 78.87 40.45 o -6 5 1 41.95 79.01 34.95 o -5 5 1 343.59 320.56 25.07 o -4 5 1 1063.95 1024.47 31.14 o -3 5 1 3778.51 3652.68 57.39 o -2 5 1 1156.59 1145.19 33.06 o -1 5 1 784.34 769.53 27.28 o 0 5 1 8264.29 8984.84 253.57 o 1 5 1 492.67 518.36 22.38 o 2 5 1 3275.50 3268.70 94.08 o 3 5 1 665.32 757.23 27.98 o 4 5 1 2157.07 2220.13 56.58 o 5 5 1 424.70 437.74 35.30 o 6 5 1 654.84 677.37 46.31 o 7 5 1 404.63 408.42 61.63 o 8 5 1 443.42 447.22 50.46 o -8 6 1 218.31 256.41 43.27 o -7 6 1 8.02 49.11 48.91 o -6 6 1 790.20 783.89 46.61 o -5 6 1 9.59 19.68 30.85 o -4 6 1 5644.98 5648.03 92.09 o -3 6 1 13.76 25.45 19.56 o -2 6 1 815.53 907.80 49.97 o -1 6 1 1623.95 1642.95 50.51 o 0 6 1 84.39 75.13 14.72 o 1 6 1 183.22 213.93 20.47 o 2 6 1 264.39 303.84 32.37 o 3 6 1 1951.70 1832.34 45.09 o 4 6 1 673.61 701.03 42.82 o 5 6 1 145.63 143.43 21.00 o 6 6 1 799.80 777.37 41.21 o 7 6 1 628.47 596.20 62.25 o 8 6 1 500.50 518.14 51.43 o -8 7 1 0.82 55.69 35.69 o -7 7 1 652.71 628.68 43.04 o -6 7 1 285.12 294.04 30.09 o -5 7 1 2803.09 2772.51 74.79 o -4 7 1 475.14 440.35 21.58 o -3 7 1 723.41 725.43 32.58 o -2 7 1 409.75 377.81 21.72 o -1 7 1 3699.63 4014.22 26.33 o 0 7 1 1.13 55.15 7.89 o 1 7 1 7267.89 8147.93 173.83 o 2 7 1 2304.23 2609.45 82.39 o 3 7 1 742.81 696.79 20.60 o 4 7 1 4601.80 4450.42 132.02 o 5 7 1 1454.89 1370.56 51.30 o 6 7 1 2540.96 2403.84 65.67 o 7 7 1 54.96 73.22 39.59 o 8 7 1 501.35 526.32 58.87 o -8 8 1 32.09 75.05 52.21 o -7 8 1 383.96 375.84 49.97 o -6 8 1 802.79 839.06 48.44 o -5 8 1 28.17 70.91 30.83 o -4 8 1 2808.79 2678.88 80.29 o -3 8 1 1928.64 1979.55 50.95 o -2 8 1 1071.69 1073.97 29.19 o -1 8 1 473.64 452.77 21.01 o 0 8 1 1989.96 2209.51 79.68 o 1 8 1 1044.06 1081.55 31.08 o 2 8 1 1018.00 1106.62 29.17 o 3 8 1 400.41 369.76 32.90 o 4 8 1 37.06 74.31 25.14 o 5 8 1 4150.69 3942.79 67.42 o 6 8 1 51.88 64.17 40.99 o 7 8 1 860.49 873.71 55.30 o 8 8 1 127.03 169.60 41.77 o -8 9 1 1038.67 1006.77 53.38 o -7 9 1 0.12 49.88 38.03 o -6 9 1 1510.08 1489.77 58.46 o -5 9 1 1407.71 1354.96 48.80 o -4 9 1 198.47 189.89 19.29 o -3 9 1 2447.12 2348.31 63.55 o -2 9 1 1713.55 1708.43 28.92 o -1 9 1 1273.06 1249.44 34.57 o 0 9 1 3282.49 3341.28 72.93 o 1 9 1 3199.58 3163.54 82.38 o 2 9 1 8.24 35.52 25.50 o 3 9 1 856.05 816.61 52.68 o 4 9 1 99.00 116.65 31.57 o 5 9 1 30.71 63.23 33.47 o 6 9 1 447.17 443.78 31.57 o 7 9 1 1277.68 1323.24 73.29 o 8 9 1 1.66 58.80 34.24 o -7 10 1 198.73 229.10 43.59 o -6 10 1 14.41 66.57 38.17 o -5 10 1 416.09 415.30 46.59 o -4 10 1 27.78 55.17 32.56 o -3 10 1 70.75 83.38 29.81 o -2 10 1 1492.15 1424.89 54.02 o -1 10 1 292.70 304.83 12.39 o 0 10 1 2712.69 2581.59 68.20 o 1 10 1 42.70 67.06 17.46 o 2 10 1 68.68 78.64 23.34 o 3 10 1 29.10 70.23 32.02 o 4 10 1 880.85 847.70 27.35 o 5 10 1 7.57 61.99 35.96 o 6 10 1 0.01 56.79 41.92 o 7 10 1 139.10 179.84 49.86 o -7 11 1 40.75 87.31 45.58 o -6 11 1 20.67 67.39 33.33 o -5 11 1 118.40 162.91 26.40 o -4 11 1 4050.95 3806.96 93.24 o -3 11 1 703.15 693.65 27.08 o -2 11 1 3400.62 3124.79 46.08 o -1 11 1 151.70 172.44 21.68 o 0 11 1 1404.06 1414.03 87.11 o 1 11 1 612.53 565.21 70.90 o 2 11 1 341.22 371.36 26.79 o 3 11 1 318.12 316.19 29.19 o 4 11 1 16.29 49.30 35.76 o 5 11 1 35.55 69.28 32.56 o 6 11 1 60.38 106.41 41.05 o 7 11 1 8.40 62.37 41.77 o -7 12 1 75.68 116.84 33.94 o -6 12 1 204.44 260.70 20.13 o -5 12 1 78.17 115.86 29.33 o -4 12 1 1788.64 1704.22 50.13 o -3 12 1 720.18 691.32 38.90 o -2 12 1 1066.09 985.35 23.02 o -1 12 1 2.11 33.76 49.30 o 0 12 1 3693.30 3394.63 160.04 o 1 12 1 168.87 199.21 67.53 o 2 12 1 650.30 625.64 19.51 o 3 12 1 394.69 413.84 46.86 o 4 12 1 1546.03 1438.90 72.63 o 5 12 1 941.28 985.21 56.46 o 6 12 1 29.92 87.52 40.47 o 7 12 1 448.52 499.53 61.11 o -6 13 1 4.18 42.80 35.46 o -5 13 1 441.04 426.86 21.95 o -4 13 1 98.84 127.13 29.62 o -3 13 1 29.91 48.49 32.49 o -2 13 1 35.61 89.10 16.50 o -1 13 1 196.31 199.88 65.50 o 0 13 1 36.78 60.10 55.37 o 1 13 1 385.97 440.96 58.75 o 2 13 1 105.00 122.62 33.16 o 3 13 1 619.82 633.67 45.39 o 4 13 1 272.45 289.73 40.03 o 5 13 1 36.28 113.32 28.38 o 6 13 1 743.41 701.43 47.37 o -6 14 1 52.61 137.44 37.07 o -5 14 1 43.63 112.49 42.53 o -4 14 1 28.25 73.46 33.61 o -3 14 1 2183.56 2129.35 27.01 o -2 14 1 619.74 601.52 19.52 o -1 14 1 49.14 99.27 41.19 o 0 14 1 1241.29 1175.66 93.86 o 1 14 1 274.87 270.11 79.01 o 2 14 1 903.70 781.16 23.97 o 3 14 1 73.55 95.52 20.98 o 4 14 1 110.45 162.69 39.37 o 5 14 1 133.42 176.13 35.65 o 6 14 1 207.92 238.48 39.01 o -5 15 1 240.73 248.63 33.19 o -4 15 1 543.91 637.64 63.14 o -3 15 1 61.46 101.55 21.55 o -2 15 1 300.70 316.03 70.90 o -1 15 1 1555.84 1477.51 128.30 o 0 15 1 26.18 56.05 71.58 o 1 15 1 37.45 83.73 65.50 o 2 15 1 70.82 104.67 74.96 o 3 15 1 294.58 331.47 43.23 o 4 15 1 2.10 53.54 24.74 o 5 15 1 56.45 111.57 36.62 o -4 16 1 18.67 64.95 25.11 o -3 16 1 10.40 45.46 21.54 o -2 16 1 245.10 249.85 48.62 o -1 16 1 59.01 91.84 75.63 o 0 16 1 644.46 659.07 91.84 o 1 16 1 33.50 65.50 64.15 o 2 16 1 474.36 496.33 63.48 o 3 16 1 9.08 52.09 23.63 o 4 16 1 909.69 993.94 75.63 o -3 17 1 28.17 135.73 81.03 o -2 17 1 188.11 252.55 78.33 o -1 17 1 17.86 50.65 60.10 o 0 17 1 159.50 173.55 77.66 o 1 17 1 5.74 56.05 74.28 o 2 17 1 203.62 209.34 43.89 o 3 17 1 517.52 542.92 116.82 o -1 18 1 83.80 106.69 101.29 o 0 18 1 552.16 553.73 102.64 o 1 18 1 9.33 55.37 59.42 o -9 0 2 16.67 66.85 90.49 o -8 0 2 0.52 32.41 68.88 o -7 0 2 818.79 811.01 69.55 o -6 0 2 2390.51 2310.13 120.87 o -5 0 2 493.58 485.53 44.57 o -4 0 2 266.37 336.29 44.57 o -3 0 2 1372.80 1555.17 78.33 o -2 0 2 589.43 821.81 266.06 o -1 0 2 3036.33 3441.22 58.07 o 0 0 2 10.38 4.73 7.43 o 1 0 2 3818.98 3059.69 160.04 o 2 0 2 595.08 646.92 38.49 o 3 0 2 2675.53 2680.86 89.81 o 4 0 2 4258.69 4289.37 94.54 o 5 0 2 934.34 904.20 59.42 o 6 0 2 82.08 122.23 41.19 o 7 0 2 21.72 66.85 83.06 o 8 0 2 292.71 289.02 100.62 o 9 0 2 67.47 128.30 52.67 o -9 1 2 146.56 175.44 58.20 o -8 1 2 113.90 148.54 51.15 o -7 1 2 50.57 84.63 36.24 o -6 1 2 1168.34 1134.91 45.81 o -5 1 2 174.26 197.61 25.63 o -4 1 2 2636.46 2917.92 72.92 o -3 1 2 88.14 88.34 11.48 o -2 1 2 64168.13 69120.84 1040.27 o -1 1 2 7.01 17.69 5.62 o 0 1 2 23.25 33.49 9.30 o 1 1 2 786.79 737.99 21.97 o 2 1 2 253.20 318.43 35.57 o 3 1 2 38.34 41.06 18.96 o 4 1 2 2713.17 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