#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:24:28 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181017 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/97/2209740.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_2209740_Fobs loop_ _publ_author_name 'Liu, Bing-Xin' 'Yan, Hui-Gen' 'Xu, Duan-Jun' _publ_section_title ; Bis[triaqua(2,2'-diamino-4,4'-bi-1,3-thiazole)isonicotinatozinc(II)] bis(isonicotinate) diaqua(2,2'-diamino-4,4'-bi-1,3-thiazole)bis(isonicotinato)zinc(II) tetrahydrate ; _journal_coeditor_code AT2065 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1969 _journal_page_last m1971 _journal_volume 62 _journal_year 2006 _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 108.967 _cell_angle_gamma 90.000 _cell_length_a 36.1957 _cell_length_b 10.1184 _cell_length_c 20.4410 _exptl_crystal_F_000 3576.00 _reflns_d_resolution_high 0.8405 _cod_data_source_file at2065Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' bx217 in c 2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 970.37 _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 16878.74 11884.81 202.02 o 4 0 0 1038.58 1305.91 71.80 o 6 0 0 22032.55 23117.24 503.11 o 8 0 0 3888.80 4552.65 132.30 o 10 0 0 6046.91 7170.98 195.68 o 12 0 0 2241.34 1815.21 88.22 o 14 0 0 2591.56 2371.48 106.71 o 16 0 0 8008.10 6716.70 456.04 o 18 0 0 988.47 879.97 82.01 o 20 0 0 0.61 117.65 59.42 o 22 0 0 4486.51 4523.39 185.80 o 24 0 0 14364.63 14572.65 416.54 o 26 0 0 16515.92 16554.75 469.61 o 28 0 0 807.62 867.29 113.44 o 30 0 0 4638.64 4176.17 311.95 o 32 0 0 7125.61 7313.50 429.80 o 34 0 0 63.48 210.94 139.63 o 36 0 0 26061.03 27685.33 1091.33 o 38 0 0 296.61 566.46 193.11 o 40 0 0 2235.20 1794.46 283.23 o 1 1 0 77.89 235.88 15.45 o 3 1 0 181630.72 200700.55 2940.68 o 5 1 0 25663.57 25757.96 354.71 o 7 1 0 14560.83 16677.86 240.32 o 9 1 0 467.19 573.88 32.53 o 11 1 0 13.18 21.35 20.22 o 13 1 0 11023.46 9313.28 180.22 o 15 1 0 1540.93 1463.11 62.68 o 17 1 0 42352.66 44639.21 706.80 o 19 1 0 10417.47 10703.17 219.63 o 21 1 0 38.71 43.38 35.25 o 23 1 0 43787.12 43796.34 717.31 o 25 1 0 0.41 55.08 44.74 o 27 1 0 3521.65 3052.07 235.20 o 29 1 0 21486.09 21471.04 485.00 o 31 1 0 3190.93 3412.79 209.91 o 33 1 0 3808.27 4320.93 243.87 o 35 1 0 10.81 117.26 146.57 o 37 1 0 95.47 128.80 105.70 o 39 1 0 2762.08 3149.09 240.14 o 0 2 0 22647.22 32039.76 964.57 o 2 2 0 41190.13 39704.60 673.23 o 4 2 0 28.63 81.29 82.69 o 6 2 0 3431.53 3338.66 67.87 o 8 2 0 1244.41 1432.10 43.94 o 10 2 0 40311.38 42921.01 594.57 o 12 2 0 3202.27 3353.47 78.37 o 14 2 0 913.42 883.59 43.52 o 16 2 0 49885.44 52224.65 732.65 o 18 2 0 28372.18 27867.99 557.34 o 20 2 0 8949.44 9323.90 202.77 o 22 2 0 1929.39 1971.64 97.91 o 24 2 0 5498.38 5581.05 286.91 o 26 2 0 26683.59 25811.10 549.05 o 28 2 0 1942.05 1799.52 124.22 o 30 2 0 10918.37 10640.71 305.95 o 32 2 0 406.58 385.62 89.45 o 34 2 0 68.71 173.30 102.50 o 36 2 0 5.69 299.86 109.69 o 38 2 0 126.99 112.78 120.83 o 40 2 0 403.35 594.72 153.70 o 1 3 0 14813.81 15474.71 516.95 o 3 3 0 52763.63 58186.95 1228.57 o 5 3 0 2762.99 3313.25 123.29 o 7 3 0 74580.38 80294.93 1394.09 o 9 3 0 7507.56 7966.72 141.32 o 11 3 0 23255.50 23375.31 348.23 o 13 3 0 70755.50 74509.77 1018.46 o 15 3 0 6017.43 6336.09 164.10 o 17 3 0 800.57 648.10 45.51 o 19 3 0 7419.28 7013.76 147.64 o 21 3 0 9509.46 9125.82 204.36 o 23 3 0 4680.69 4581.84 171.67 o 25 3 0 1868.19 1820.36 136.98 o 27 3 0 2842.03 2748.62 145.54 o 29 3 0 17.77 81.89 66.11 o 31 3 0 280.48 344.49 129.98 o 33 3 0 45.95 217.07 80.46 o 35 3 0 171.03 68.20 95.57 o 37 3 0 1.31 77.24 158.45 o 39 3 0 868.74 1117.08 261.44 o 0 4 0 35744.39 37286.46 1162.63 o 2 4 0 4069.13 3807.45 237.93 o 4 4 0 11510.15 11800.65 308.70 o 6 4 0 1562.15 1378.20 84.46 o 8 4 0 1388.47 1655.93 74.31 o 10 4 0 417.81 577.93 83.21 o 12 4 0 10450.62 10413.25 224.29 o 14 4 0 10536.96 10652.33 192.35 o 16 4 0 5240.87 5372.64 122.34 o 18 4 0 1177.39 1254.85 62.01 o 20 4 0 1900.19 1646.59 72.80 o 22 4 0 28.19 70.76 43.28 o 24 4 0 8303.35 8238.97 246.76 o 26 4 0 693.76 791.51 97.78 o 28 4 0 3567.95 3559.59 170.15 o 30 4 0 1582.65 1714.66 132.18 o 32 4 0 1526.57 1555.60 215.64 o 34 4 0 1651.54 1366.26 172.76 o 36 4 0 688.64 864.55 225.79 o 38 4 0 961.14 1096.28 252.53 o 1 5 0 4443.66 4053.28 125.84 o 3 5 0 3062.85 3294.80 155.69 o 5 5 0 3265.50 3176.78 155.48 o 7 5 0 625.70 547.18 68.02 o 9 5 0 11907.15 11335.32 229.84 o 11 5 0 6970.70 7353.36 171.62 o 13 5 0 373.65 701.09 68.18 o 15 5 0 1.92 18.06 35.03 o 17 5 0 8017.40 7302.96 180.30 o 19 5 0 18156.97 17360.25 466.56 o 21 5 0 382.38 498.58 74.68 o 23 5 0 13084.27 11933.52 316.87 o 25 5 0 316.51 390.02 80.76 o 27 5 0 450.63 548.19 94.74 o 29 5 0 620.54 704.03 133.03 o 31 5 0 1856.26 2004.78 192.11 o 33 5 0 0.13 42.75 96.52 o 35 5 0 62.33 74.16 114.19 o 37 5 0 3668.20 3319.55 384.24 o 0 6 0 354212.78 384363.75 7677.56 o 2 6 0 13195.05 13855.72 308.21 o 4 6 0 602.20 798.87 87.53 o 6 6 0 1429.78 1502.51 109.83 o 8 6 0 63.17 112.96 55.69 o 10 6 0 283.05 389.35 49.93 o 12 6 0 190.09 100.89 48.03 o 14 6 0 1909.51 1758.70 118.78 o 16 6 0 2450.88 2478.97 105.25 o 18 6 0 26.40 33.84 51.35 o 20 6 0 12775.32 12386.79 428.07 o 22 6 0 3815.63 3696.29 167.62 o 24 6 0 686.81 632.70 214.40 o 26 6 0 2632.28 2600.87 247.08 o 28 6 0 0.03 -17.80 78.97 o 30 6 0 2863.85 3331.60 240.16 o 32 6 0 668.96 790.67 156.47 o 34 6 0 626.38 555.78 163.90 o 1 7 0 3986.85 3864.80 124.99 o 3 7 0 51329.86 51798.00 942.73 o 5 7 0 8524.45 8800.67 579.34 o 7 7 0 52950.77 53402.36 1208.41 o 9 7 0 2239.08 2060.37 98.94 o 11 7 0 500.38 647.47 64.89 o 13 7 0 1361.33 1363.47 85.50 o 15 7 0 17.14 -29.02 76.40 o 17 7 0 219.35 174.05 65.96 o 19 7 0 3663.97 3777.55 224.95 o 21 7 0 101.74 -3.24 75.98 o 23 7 0 5473.32 5346.23 271.48 o 25 7 0 390.92 433.73 115.31 o 27 7 0 3933.99 3821.22 251.29 o 29 7 0 9827.20 10202.75 542.69 o 31 7 0 2783.18 2788.46 235.94 o 33 7 0 3936.49 4036.83 282.48 o 0 8 0 3869.02 3709.88 197.57 o 2 8 0 231.55 202.95 50.74 o 4 8 0 12306.80 12092.18 379.19 o 6 8 0 7218.06 6937.06 265.67 o 8 8 0 763.89 848.79 108.11 o 10 8 0 27239.71 25406.35 536.31 o 12 8 0 382.15 352.18 77.22 o 14 8 0 180.60 241.57 94.04 o 16 8 0 1810.05 1706.07 166.66 o 18 8 0 3121.62 2732.88 206.54 o 20 8 0 9241.62 9313.50 374.54 o 22 8 0 137.28 55.27 93.76 o 24 8 0 713.61 826.66 142.44 o 26 8 0 11326.93 11353.71 446.76 o 28 8 0 875.31 864.04 156.79 o 30 8 0 784.17 962.96 166.22 o 1 9 0 2726.09 2606.54 121.16 o 3 9 0 14242.88 13469.30 345.29 o 5 9 0 301.79 284.30 88.73 o 7 9 0 2210.45 2176.92 255.01 o 9 9 0 54.85 75.76 82.69 o 11 9 0 1211.17 1295.38 175.78 o 13 9 0 10531.16 10422.30 394.03 o 15 9 0 2359.95 2445.75 349.09 o 17 9 0 13444.64 12813.74 461.40 o 19 9 0 1751.29 2076.22 197.24 o 21 9 0 1271.90 1443.93 234.71 o 23 9 0 7332.70 7538.38 359.26 o 25 9 0 786.32 1064.96 169.54 o 27 9 0 1027.65 1300.34 184.16 o 0 10 0 1011.84 1236.95 143.80 o 2 10 0 2601.30 2742.84 158.83 o 4 10 0 1946.20 1692.36 161.39 o 6 10 0 3437.84 3369.06 329.78 o 8 10 0 3463.56 3273.57 227.65 o 10 10 0 5410.82 5387.14 279.65 o 12 10 0 653.10 844.07 164.39 o 14 10 0 47.71 82.76 95.26 o 16 10 0 1350.67 1300.34 171.17 o 18 10 0 2532.38 3091.96 242.80 o 20 10 0 6398.12 6053.85 321.62 o 22 10 0 0.22 70.14 104.64 o 3 11 0 300.16 446.58 283.23 o 5 11 0 2404.67 3053.18 187.45 o 7 11 0 5228.87 5526.74 267.68 o 9 11 0 0.33 78.24 157.46 o 11 11 0 474.78 606.62 132.01 o 13 11 0 1633.88 1413.22 183.59 o 15 11 0 1849.95 2201.11 331.76 o 2 12 0 3779.56 3202.69 369.39 o -41 1 1 1343.37 1610.20 194.34 o -39 1 1 1605.19 1634.08 188.76 o -37 1 1 597.69 886.32 151.33 o -35 1 1 4271.97 4792.35 261.94 o -33 1 1 1157.91 1474.29 239.66 o -31 1 1 6082.49 5763.30 262.95 o -29 1 1 16743.98 17151.84 406.43 o -27 1 1 1630.79 1429.11 131.67 o -25 1 1 130.01 73.94 44.47 o -23 1 1 8197.99 8665.80 197.87 o -21 1 1 5095.27 4756.37 130.34 o -19 1 1 10351.66 11265.59 224.40 o -17 1 1 2230.28 2021.15 75.59 o -15 1 1 24673.67 25232.24 414.70 o -13 1 1 34687.01 35403.07 500.54 o -11 1 1 25759.12 27216.58 387.97 o -9 1 1 43204.05 43618.00 596.50 o -7 1 1 31825.94 32116.34 442.04 o -5 1 1 1161.94 830.06 26.69 o -3 1 1 9702.22 8251.58 159.90 o -1 1 1 346.04 384.10 32.95 o 1 1 1 29375.33 29840.33 452.33 o 3 1 1 15139.17 13407.57 190.21 o 5 1 1 12000.92 9993.81 149.90 o 7 1 1 17236.40 17220.36 279.00 o 9 1 1 19.62 24.28 17.82 o 11 1 1 8701.34 8225.62 178.10 o 13 1 1 7361.54 6726.25 144.11 o 15 1 1 5427.32 6325.02 144.24 o 17 1 1 1725.76 1985.23 80.36 o 19 1 1 333.08 488.56 52.18 o 21 1 1 10029.36 10289.25 222.41 o 23 1 1 556.34 681.11 65.21 o 25 1 1 3069.13 3154.47 120.82 o 27 1 1 22840.86 23397.24 509.83 o 29 1 1 150.54 166.71 69.50 o 31 1 1 87.85 70.23 68.65 o 33 1 1 5.35 42.69 87.78 o 35 1 1 180.64 251.06 116.58 o 37 1 1 121.77 212.15 113.28 o 39 1 1 687.77 964.65 162.39 o -40 2 1 1021.82 1065.26 171.75 o -38 2 1 5849.13 6379.94 315.40 o -36 2 1 280.03 219.91 115.93 o -34 2 1 1205.00 1029.98 212.92 o -32 2 1 422.79 602.31 127.03 o -30 2 1 99.95 99.46 104.94 o -28 2 1 7640.43 7321.76 291.93 o -26 2 1 4027.47 3687.69 198.23 o -24 2 1 12.54 -46.38 47.29 o -22 2 1 39799.47 39687.22 651.61 o -20 2 1 361.85 410.53 59.62 o -18 2 1 6570.58 7078.36 142.32 o -16 2 1 16816.91 17715.64 278.99 o -14 2 1 24.48 15.26 21.13 o -12 2 1 6205.87 5914.73 119.09 o -10 2 1 109.82 198.08 22.29 o -8 2 1 1066.06 1110.97 43.02 o -6 2 1 25173.65 27047.58 491.78 o -4 2 1 989.56 723.14 76.75 o -2 2 1 1162.17 728.83 35.90 o 0 2 1 255.30 286.52 32.19 o 2 2 1 2216.64 2210.60 64.17 o 4 2 1 33602.66 34176.11 469.59 o 6 2 1 6240.30 6129.44 105.87 o 8 2 1 80863.94 85361.85 1143.33 o 10 2 1 4464.77 4301.18 88.42 o 12 2 1 109.54 118.44 23.35 o 14 2 1 520.24 377.14 38.82 o 16 2 1 1870.24 1937.40 77.81 o 18 2 1 42731.48 44563.62 714.79 o 20 2 1 7679.79 7720.82 181.39 o 22 2 1 769.34 656.09 68.04 o 24 2 1 44979.96 45910.73 871.47 o 26 2 1 1034.89 982.39 98.17 o 28 2 1 5521.88 5524.86 202.51 o 30 2 1 6013.98 6172.89 423.60 o 32 2 1 222.04 169.50 78.64 o 34 2 1 1686.42 1890.83 338.69 o 36 2 1 1082.48 935.39 151.65 o 38 2 1 775.80 755.61 205.99 o -39 3 1 106.80 87.15 157.46 o -37 3 1 344.03 524.02 132.79 o -35 3 1 4926.54 5499.10 278.50 o -33 3 1 159.88 242.92 84.00 o -31 3 1 7.25 -1.79 67.30 o -29 3 1 5406.69 5281.47 274.71 o -27 3 1 2377.59 2287.11 134.06 o -25 3 1 50034.62 49199.55 940.63 o -23 3 1 732.56 718.75 68.09 o -21 3 1 9528.58 8904.70 279.05 o -19 3 1 74547.52 80270.44 1107.28 o -17 3 1 641.22 695.46 44.52 o -15 3 1 21988.96 21556.41 331.95 o -13 3 1 3061.30 3169.21 79.66 o -11 3 1 5860.99 5708.73 131.53 o -9 3 1 2.83 274.85 46.58 o -7 3 1 5680.64 5255.13 134.78 o -5 3 1 8844.80 10774.85 274.14 o -3 3 1 50899.48 60875.23 1032.59 o -1 3 1 53261.27 60313.27 1023.31 o 1 3 1 941625.88 989618.88 28504.32 o 3 3 1 1.76 174.75 51.99 o 5 3 1 15288.11 16346.27 320.57 o 7 3 1 4292.67 4287.57 89.38 o 9 3 1 6927.14 6401.91 120.93 o 11 3 1 171116.27 187939.88 2490.46 o 13 3 1 1436.84 1242.13 52.50 o 15 3 1 9717.26 9629.95 190.05 o 17 3 1 63703.36 65566.77 914.04 o 19 3 1 10619.12 10086.70 216.26 o 21 3 1 10662.47 9999.22 221.07 o 23 3 1 91.18 133.50 66.47 o 25 3 1 719.85 697.60 85.99 o 27 3 1 1023.73 1129.56 104.49 o 29 3 1 39.45 -38.49 77.00 o 31 3 1 5160.26 5055.26 205.63 o 33 3 1 3084.41 3370.67 181.16 o 35 3 1 1462.66 1439.92 250.55 o 37 3 1 6237.72 7308.55 491.20 o -38 4 1 1085.45 963.58 250.55 o -36 4 1 3.72 127.75 154.49 o -34 4 1 676.99 559.37 101.27 o -32 4 1 2234.71 2919.68 265.81 o -30 4 1 3214.93 2878.43 160.60 o -28 4 1 18430.98 18748.79 447.92 o -26 4 1 15785.77 15602.06 383.70 o -24 4 1 1681.97 1623.24 93.42 o -22 4 1 70333.78 69441.95 1270.14 o -20 4 1 9102.71 8520.25 202.47 o -18 4 1 49713.54 50523.11 723.70 o -16 4 1 23633.29 25485.83 445.75 o -14 4 1 5093.51 4564.67 125.38 o -12 4 1 75975.13 79104.62 1218.05 o -10 4 1 12.72 11.56 32.14 o -8 4 1 200.66 247.36 38.55 o -6 4 1 2.70 197.03 43.56 o -4 4 1 4332.87 4161.29 149.49 o -2 4 1 743.47 478.49 63.76 o 0 4 1 964.22 926.20 68.06 o 2 4 1 758.41 813.53 51.05 o 4 4 1 125321.23 137243.31 2837.72 o 6 4 1 11405.65 11361.33 311.01 o 8 4 1 126487.68 133273.53 1992.49 o 10 4 1 27942.99 27343.42 406.74 o 12 4 1 1352.51 1211.03 53.87 o 14 4 1 26696.80 26696.05 405.87 o 16 4 1 1823.94 1807.73 74.12 o 18 4 1 28489.13 28711.08 643.48 o 20 4 1 13860.09 13622.20 313.88 o 22 4 1 0.65 -26.18 47.79 o 24 4 1 30685.13 30841.20 639.86 o 26 4 1 96.03 94.28 65.19 o 28 4 1 279.93 232.36 93.75 o 30 4 1 5692.42 5315.45 269.05 o 32 4 1 3928.02 3916.71 250.46 o 34 4 1 1077.39 1450.60 174.01 o 36 4 1 5.91 -78.18 100.66 o -37 5 1 15.92 -141.62 144.59 o -35 5 1 3571.80 3510.00 476.84 o -33 5 1 153.29 158.06 106.29 o -31 5 1 2147.14 2176.96 153.92 o -29 5 1 3083.50 2991.68 166.07 o -27 5 1 719.38 970.50 105.19 o -25 5 1 10343.25 9935.68 287.08 o -23 5 1 1108.66 1006.66 96.06 o -21 5 1 1393.25 1575.26 91.72 o -19 5 1 11554.06 10962.58 253.86 o -17 5 1 15930.95 15023.94 582.19 o -15 5 1 39406.87 39116.88 652.29 o -13 5 1 1716.30 1367.90 73.04 o -11 5 1 250.56 293.00 60.66 o -9 5 1 88534.48 89388.98 1578.48 o -7 5 1 9258.66 9762.07 285.32 o -5 5 1 14190.12 13590.49 362.72 o -3 5 1 358.42 277.29 46.11 o -1 5 1 55.14 67.20 33.49 o 1 5 1 58770.40 57503.03 1002.74 o 3 5 1 489.33 494.61 49.96 o 5 5 1 38939.39 38263.16 862.68 o 7 5 1 8596.52 8203.57 317.40 o 9 5 1 619.44 580.48 65.90 o 11 5 1 724.85 1029.66 67.75 o 13 5 1 947.82 989.75 62.82 o 15 5 1 2461.04 2402.63 94.19 o 17 5 1 838.74 761.12 63.81 o 19 5 1 7508.20 7393.71 185.15 o 21 5 1 36530.10 36413.52 729.78 o 23 5 1 1387.25 1330.55 111.25 o 25 5 1 71.65 40.76 133.69 o 27 5 1 31628.06 31076.49 1663.24 o 29 5 1 2365.06 2213.99 196.01 o 31 5 1 1737.49 2064.37 195.51 o 33 5 1 216.42 107.63 106.79 o 35 5 1 48.92 65.21 110.79 o -34 6 1 208.58 264.03 123.52 o -32 6 1 1038.02 1518.64 181.04 o -30 6 1 675.93 781.19 138.60 o -28 6 1 3354.92 3491.54 245.10 o -26 6 1 117.41 181.28 71.77 o -24 6 1 262.94 256.71 73.75 o -22 6 1 5207.68 5115.13 193.82 o -20 6 1 390.11 381.80 74.42 o -18 6 1 1916.78 1818.02 95.34 o -16 6 1 2554.81 2153.01 100.10 o -14 6 1 4569.29 3946.47 129.60 o -12 6 1 128.29 74.25 40.97 o -10 6 1 12388.83 11530.15 334.93 o -8 6 1 380.79 244.30 118.34 o -6 6 1 464.31 479.17 126.27 o -4 6 1 3452.03 2873.37 147.71 o -2 6 1 203607.20 215654.33 3584.74 o 0 6 1 9631.96 9913.55 208.58 o 2 6 1 4029.62 3821.68 132.35 o 4 6 1 34918.23 36970.95 854.60 o 6 6 1 790.64 665.32 67.62 o 8 6 1 7567.16 8357.36 225.61 o 10 6 1 24.45 98.34 35.94 o 12 6 1 20.82 -12.10 35.29 o 14 6 1 11049.07 11469.54 292.15 o 16 6 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