#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2206680.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_2206680_Fobs loop_ _publ_author_name 'Jin, Zhi-Min' 'Li, Li' 'Hu, Mao-Lin' 'Su, Hao' 'Tong, Cheng-Xiang' _publ_section_title ; Hexaaquazinc(II) bis[trichloro(3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione-\kN^9^)zincate(II)] dihydrate ; _journal_coeditor_code DN6245 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1849 _journal_page_last m1851 _journal_volume 61 _journal_year 2005 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 111.508 _cell_angle_gamma 90.000 _cell_length_a 8.8699 _cell_length_b 19.7245 _cell_length_c 10.8701 _exptl_crystal_F_000 952.00 _reflns_d_resolution_high 0.8341 _[local]_cod_data_source_file dn6245Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' w2m in space group P 21/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 321.75 _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+1/2, -z+1/2' '-x, -y, -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 16506.51 16487.01 314.54 o 4 0 0 19875.29 20382.32 391.99 o 6 0 0 1622.41 1449.64 41.71 o 8 0 0 456.63 458.20 23.96 o 1 1 0 6476.79 6431.61 124.05 o 2 1 0 115.34 156.88 4.85 o 3 1 0 2608.35 2297.54 35.80 o 4 1 0 1583.12 1550.55 27.49 o 5 1 0 968.01 1074.53 22.53 o 6 1 0 1034.14 1057.27 25.93 o 7 1 0 3342.80 3236.29 56.16 o 8 1 0 193.94 171.80 11.38 o 9 1 0 25.13 23.38 7.16 o 0 2 0 697.65 730.78 29.58 o 1 2 0 7511.46 7499.02 66.17 o 2 2 0 4024.39 4077.04 48.46 o 3 2 0 35512.30 35170.00 470.92 o 4 2 0 2289.44 2192.01 36.29 o 5 2 0 163.89 158.86 7.93 o 6 2 0 54.52 48.97 5.88 o 7 2 0 258.93 233.80 12.08 o 8 2 0 54.03 53.58 7.91 o 9 2 0 365.29 385.63 16.85 o 1 3 0 1156.55 1121.53 14.93 o 2 3 0 293.15 249.10 6.30 o 3 3 0 3597.97 3869.10 57.23 o 4 3 0 6417.68 6571.47 133.97 o 5 3 0 2662.96 2519.04 42.76 o 6 3 0 763.20 784.84 19.87 o 7 3 0 3178.60 3016.55 53.34 o 8 3 0 591.62 590.60 19.74 o 9 3 0 226.23 210.64 23.72 o 0 4 0 24471.38 22512.56 430.23 o 1 4 0 161.55 142.85 3.14 o 2 4 0 719.97 627.87 7.84 o 3 4 0 7301.19 7638.36 77.51 o 4 4 0 174.62 141.61 9.61 o 5 4 0 311.25 272.11 18.65 o 6 4 0 470.51 463.17 14.90 o 7 4 0 673.99 649.66 19.49 o 8 4 0 749.20 713.55 22.75 o 9 4 0 13.50 13.00 7.06 o 1 5 0 16047.23 16442.38 161.02 o 2 5 0 267.86 281.65 4.73 o 3 5 0 1959.24 2172.64 25.17 o 4 5 0 2780.36 2724.39 35.37 o 5 5 0 10570.46 10931.27 126.81 o 6 5 0 19.64 25.05 5.07 o 7 5 0 1985.76 1954.29 39.28 o 8 5 0 333.12 294.27 14.30 o 9 5 0 817.72 817.80 25.60 o 0 6 0 103523.24 77455.81 1087.99 o 1 6 0 2323.97 2463.29 27.27 o 2 6 0 3574.72 3813.33 36.33 o 3 6 0 7335.93 7828.29 80.03 o 4 6 0 4043.13 4094.22 45.15 o 5 6 0 834.84 763.68 19.02 o 6 6 0 68.02 71.55 7.23 o 7 6 0 18.30 18.45 6.00 o 8 6 0 967.31 937.12 26.07 o 9 6 0 160.56 166.56 12.99 o 1 7 0 13.64 11.08 1.94 o 2 7 0 1769.11 1777.93 21.28 o 3 7 0 2142.40 2096.08 22.30 o 4 7 0 6656.24 6943.70 72.79 o 5 7 0 198.94 193.01 15.08 o 6 7 0 5049.95 5246.85 82.75 o 7 7 0 3331.13 3278.01 58.25 o 8 7 0 1009.02 999.84 50.43 o 9 7 0 0.23 -3.80 7.40 o 0 8 0 22736.83 21853.45 303.61 o 1 8 0 76.29 52.49 2.99 o 2 8 0 2.21 8.14 2.16 o 3 8 0 704.36 735.92 12.63 o 4 8 0 4810.73 4744.70 61.80 o 5 8 0 13.37 7.66 4.02 o 6 8 0 34.53 38.86 6.98 o 7 8 0 286.52 299.41 14.38 o 8 8 0 23.37 40.64 8.22 o 9 8 0 1.12 1.84 6.40 o 1 9 0 42.23 45.03 3.95 o 2 9 0 146.86 131.02 5.70 o 3 9 0 3206.66 3265.13 38.31 o 4 9 0 3681.64 3814.44 60.10 o 5 9 0 188.82 197.74 10.28 o 6 9 0 155.27 148.74 16.09 o 7 9 0 1037.30 1052.46 27.29 o 8 9 0 237.06 281.70 27.60 o 9 9 0 20.24 6.93 6.79 o 0 10 0 7099.72 7123.66 105.32 o 1 10 0 2697.53 2781.42 38.36 o 2 10 0 582.81 506.23 12.18 o 3 10 0 2167.15 2305.98 29.52 o 4 10 0 4438.26 4165.57 68.81 o 5 10 0 5.63 10.98 4.19 o 6 10 0 111.65 120.39 9.34 o 7 10 0 325.78 292.22 14.15 o 8 10 0 72.20 82.55 9.96 o 1 11 0 8707.59 9035.63 93.78 o 2 11 0 701.51 688.69 16.83 o 3 11 0 16.25 12.69 3.35 o 4 11 0 1110.09 1006.31 26.18 o 5 11 0 4022.33 4048.20 71.28 o 6 11 0 149.57 132.99 10.05 o 7 11 0 420.25 427.52 17.35 o 8 11 0 186.01 187.35 13.56 o 0 12 0 113.69 114.98 7.46 o 1 12 0 6505.16 6625.50 71.15 o 2 12 0 843.58 834.10 17.62 o 3 12 0 1747.52 1794.69 34.07 o 4 12 0 972.30 978.75 17.81 o 5 12 0 703.89 707.78 18.97 o 6 12 0 514.98 515.62 31.24 o 7 12 0 119.24 118.10 10.78 o 8 12 0 808.23 850.25 26.96 o 1 13 0 1353.63 1221.45 18.69 o 2 13 0 46.15 44.14 5.15 o 3 13 0 166.27 168.78 11.05 o 4 13 0 1644.35 1610.15 24.85 o 5 13 0 1909.04 1894.77 33.64 o 6 13 0 312.24 302.05 15.00 o 7 13 0 12.89 13.79 6.61 o 8 13 0 183.47 195.58 14.22 o 0 14 0 66.42 70.36 7.68 o 1 14 0 1173.03 1265.41 48.60 o 2 14 0 493.12 446.37 13.07 o 3 14 0 3423.65 3576.93 51.71 o 4 14 0 137.96 141.06 7.40 o 5 14 0 118.07 133.17 9.06 o 6 14 0 63.24 63.87 8.67 o 7 14 0 13.49 16.38 7.04 o 1 15 0 2.96 -0.65 3.47 o 2 15 0 327.81 316.77 11.41 o 3 15 0 20.39 25.34 5.34 o 4 15 0 1210.45 1217.33 21.65 o 5 15 0 27.39 34.52 5.37 o 6 15 0 162.77 155.95 11.95 o 7 15 0 136.40 162.07 26.01 o 0 16 0 7411.98 7638.20 165.76 o 1 16 0 93.28 85.82 12.21 o 2 16 0 1215.85 1128.55 23.44 o 3 16 0 8.24 4.78 4.49 o 4 16 0 1485.30 1449.85 33.45 o 5 16 0 13.55 18.60 4.93 o 6 16 0 2.30 -2.30 6.16 o 7 16 0 0.58 -1.79 6.28 o 1 17 0 30.06 28.42 6.69 o 2 17 0 10.89 9.51 5.42 o 3 17 0 474.02 484.71 15.44 o 4 17 0 9.59 11.26 4.49 o 5 17 0 13.54 18.76 5.31 o 6 17 0 178.21 174.92 26.40 o 0 18 0 416.02 393.46 23.26 o 1 18 0 2426.60 2385.30 48.04 o 2 18 0 1.34 1.32 6.28 o 3 18 0 2853.37 2874.69 56.11 o 4 18 0 1204.93 1219.09 41.93 o 5 18 0 304.43 271.55 11.32 o 6 18 0 36.17 25.26 9.26 o 1 19 0 419.08 379.21 21.90 o 2 19 0 62.54 51.58 8.58 o 3 19 0 452.85 478.78 27.37 o 4 19 0 500.13 519.59 19.19 o 5 19 0 105.51 99.03 9.34 o 0 20 0 167.51 149.09 16.82 o 1 20 0 195.76 203.44 13.48 o 2 20 0 441.85 422.41 18.62 o 3 20 0 20.80 18.98 7.00 o 4 20 0 4.81 4.10 5.55 o 5 20 0 0.08 3.92 5.96 o 1 21 0 697.54 692.76 24.19 o 2 21 0 15.91 15.17 6.83 o 3 21 0 135.08 141.30 12.93 o 4 21 0 257.07 255.30 13.68 o 0 22 0 164.81 165.06 18.76 o 1 22 0 18.07 6.49 7.04 o 2 22 0 100.44 119.20 13.88 o 3 22 0 7.97 1.03 6.97 o 1 23 0 2.43 2.92 6.77 o 2 23 0 65.17 88.94 11.39 o -9 0 1 2316.16 2239.90 65.67 o -7 0 1 1112.51 1094.79 36.28 o -5 0 1 719.76 632.95 22.10 o -3 0 1 52568.95 47504.89 922.99 o -1 0 1 14593.62 13205.48 262.55 o 1 0 1 60725.09 44975.39 2159.54 o 3 0 1 18111.20 17538.23 336.63 o 5 0 1 2206.14 2092.67 52.41 o 7 0 1 2541.79 2383.02 63.42 o 9 0 1 101.35 88.85 13.88 o -10 1 1 63.44 49.63 9.10 o -9 1 1 18.67 19.62 7.06 o -8 1 1 43.14 60.32 8.29 o -7 1 1 8.81 0.38 5.70 o -6 1 1 1216.62 1237.93 28.07 o -5 1 1 1089.37 1096.35 22.45 o -4 1 1 1942.85 1963.78 32.70 o -3 1 1 55.74 89.19 4.04 o -2 1 1 5633.09 5512.73 45.76 o -1 1 1 8401.55 8503.48 63.60 o 0 1 1 758.04 711.96 9.35 o 1 1 1 1300.92 1376.49 17.06 o 2 1 1 3167.10 3197.94 38.26 o 3 1 1 368.13 296.61 9.38 o 4 1 1 8140.43 7880.39 112.19 o 5 1 1 815.77 803.56 18.78 o 6 1 1 43.26 36.29 5.39 o 7 1 1 564.38 568.20 18.21 o 8 1 1 813.32 789.36 23.24 o 9 1 1 20.05 18.79 11.71 o -10 2 1 95.72 115.40 11.62 o -9 2 1 1.10 -5.48 5.48 o -8 2 1 3400.23 3307.83 59.04 o -7 2 1 248.66 210.62 10.83 o -6 2 1 0.05 -1.18 3.36 o -5 2 1 281.44 319.64 10.85 o -4 2 1 3233.39 3325.51 43.13 o -3 2 1 22773.53 22671.45 484.81 o -2 2 1 1974.92 2127.88 20.96 o -1 2 1 8287.97 8088.80 71.87 o 0 2 1 3049.96 3308.06 33.38 o 1 2 1 7192.27 7466.06 84.10 o 2 2 1 5119.42 5226.83 60.68 o 3 2 1 5.47 6.16 1.75 o 4 2 1 6706.63 6738.98 97.17 o 5 2 1 772.85 738.58 17.95 o 6 2 1 173.33 158.23 7.12 o 7 2 1 1076.47 1012.88 20.42 o 8 2 1 168.32 154.98 16.59 o 9 2 1 14.46 4.41 6.44 o -10 3 1 67.05 62.01 9.87 o -9 3 1 2.09 2.59 5.42 o -8 3 1 2696.20 2679.15 76.95 o -7 3 1 1429.66 1332.56 29.36 o -6 3 1 0.40 1.29 3.29 o -5 3 1 4684.67 4733.77 71.98 o -4 3 1 16052.84 16249.42 185.41 o -3 3 1 2545.65 2423.02 31.99 o -2 3 1 272.93 240.18 4.45 o -1 3 1 981.62 1005.07 10.60 o 0 3 1 16187.08 15477.82 172.43 o 1 3 1 262.27 274.52 4.43 o 2 3 1 1906.98 2017.23 25.48 o 3 3 1 360.21 401.95 8.27 o 4 3 1 245.62 234.92 7.64 o 5 3 1 650.10 592.49 12.55 o 6 3 1 3099.57 3206.75 44.10 o 7 3 1 2527.56 2497.30 47.03 o 8 3 1 122.55 144.93 11.07 o 9 3 1 46.27 51.88 8.72 o -10 4 1 25.56 22.85 7.58 o -9 4 1 208.48 196.33 12.83 o -8 4 1 709.49 675.45 21.76 o -7 4 1 156.61 139.08 9.43 o -6 4 1 213.46 154.21 12.87 o -5 4 1 5.76 7.92 3.64 o -4 4 1 276.91 296.83 8.68 o -3 4 1 766.40 826.40 14.32 o -2 4 1 86.10 114.83 3.27 o -1 4 1 33871.12 30224.32 315.71 o 0 4 1 8463.00 8730.56 86.42 o 1 4 1 676.02 642.16 8.51 o 2 4 1 1812.17 1876.93 24.20 o 3 4 1 6306.64 6303.81 73.87 o 4 4 1 46.86 72.01 5.42 o 5 4 1 68.69 68.28 4.61 o 6 4 1 306.73 294.60 9.52 o 7 4 1 3434.30 3493.93 60.80 o 8 4 1 1.51 3.99 5.37 o 9 4 1 233.22 253.45 15.13 o -9 5 1 2.88 5.47 6.69 o -8 5 1 4895.27 4793.27 79.96 o -7 5 1 38.23 39.90 6.71 o -6 5 1 948.68 865.18 21.24 o -5 5 1 2131.31 2241.29 43.11 o -4 5 1 15365.56 14988.16 172.85 o -3 5 1 350.13 361.92 20.58 o -2 5 1 6813.24 7015.94 84.79 o -1 5 1 2151.39 2251.41 25.38 o 0 5 1 13578.48 13688.66 134.42 o 1 5 1 1342.93 1366.58 16.32 o 2 5 1 1146.26 1231.36 15.01 o 3 5 1 12.59 10.38 2.07 o 4 5 1 3480.32 3668.11 46.43 o 5 5 1 752.71 742.67 14.47 o 6 5 1 710.05 699.65 19.29 o 7 5 1 660.30 631.11 19.82 o 8 5 1 684.80 638.54 21.52 o 9 5 1 14.63 34.92 8.72 o -9 6 1 196.51 177.09 12.78 o -8 6 1 395.39 402.46 16.72 o -7 6 1 929.72 921.34 24.04 o -6 6 1 362.57 372.24 14.23 o -5 6 1 44.95 55.02 5.31 o -4 6 1 35.05 36.93 2.52 o -3 6 1 3589.09 3845.40 42.37 o -2 6 1 73.38 99.77 3.92 o -1 6 1 5892.81 6077.18 62.61 o 0 6 1 27093.04 26030.14 253.68 o 1 6 1 8329.77 8752.35 87.64 o 2 6 1 172.40 156.13 3.87 o 3 6 1 415.20 464.48 9.27 o 4 6 1 1234.90 1241.21 19.43 o 5 6 1 824.17 787.85 21.87 o 6 6 1 3.18 2.44 4.28 o 7 6 1 347.18 311.48 14.30 o 8 6 1 419.77 396.98 20.35 o 9 6 1 308.80 311.86 16.36 o -9 7 1 115.56 114.28 11.21 o -8 7 1 380.26 325.89 15.08 o -7 7 1 3149.05 3067.39 55.12 o -6 7 1 371.00 353.51 13.57 o -5 7 1 6109.70 5140.61 87.87 o -4 7 1 157.37 207.50 8.13 o -3 7 1 7446.29 7892.36 81.44 o -2 7 1 3939.35 3871.92 42.86 o -1 7 1 575.27 607.91 9.51 o 0 7 1 1663.73 1919.19 22.63 o 1 7 1 710.94 700.89 10.62 o 2 7 1 902.65 872.07 11.13 o 3 7 1 202.99 223.24 10.55 o 4 7 1 5022.66 5103.20 62.66 o 5 7 1 1033.01 997.23 23.19 o 6 7 1 20.08 23.15 5.58 o 7 7 1 3482.94 3505.19 61.97 o 8 7 1 694.69 677.47 22.61 o 9 7 1 478.92 493.84 20.58 o -9 8 1 334.77 323.29 16.61 o -8 8 1 87.05 91.22 9.86 o -7 8 1 196.70 204.11 12.01 o -6 8 1 1.20 -0.54 3.69 o -5 8 1 603.81 641.43 15.58 o -4 8 1 683.75 651.62 14.77 o -3 8 1 22284.86 22650.37 221.59 o -2 8 1 108.22 132.85 6.45 o -1 8 1 1522.01 1647.03 24.58 o 0 8 1 6034.06 6349.97 59.12 o 1 8 1 12533.31 12528.50 125.07 o 2 8 1 840.31 854.44 11.41 o 3 8 1 825.40 816.61 14.49 o 4 8 1 174.65 194.28 9.58 o 5 8 1 1120.08 1136.86 57.76 o 6 8 1 276.61 277.14 12.71 o 7 8 1 2.09 12.32 6.34 o 8 8 1 3.50 10.77 6.44 o -9 9 1 55.19 63.93 9.88 o -8 9 1 15.04 9.97 6.26 o -7 9 1 463.31 436.37 16.66 o -6 9 1 1310.54 1314.56 25.47 o -5 9 1 2247.09 2211.33 35.18 o -4 9 1 33.28 23.67 3.59 o -3 9 1 849.83 837.36 14.25 o -2 9 1 3967.85 4051.23 52.54 o -1 9 1 368.44 329.75 6.52 o 0 9 1 2900.98 3077.41 31.28 o 1 9 1 73.96 72.86 4.72 o 2 9 1 1872.04 1718.65 21.97 o 3 9 1 2509.48 2661.70 28.23 o 4 9 1 7593.61 7889.85 116.19 o 5 9 1 211.32 191.72 19.93 o 6 9 1 391.33 376.43 14.74 o 7 9 1 1212.29 1222.50 30.50 o 8 9 1 1090.21 1082.42 31.98 o -9 10 1 246.86 254.38 15.79 o -8 10 1 22.31 40.89 19.58 o -7 10 1 288.99 277.11 14.03 o -6 10 1 100.59 93.13 7.43 o -5 10 1 539.89 556.52 19.45 o -4 10 1 1936.20 1908.58 34.39 o -3 10 1 2116.71 2063.33 39.98 o -2 10 1 735.43 652.87 14.19 o -1 10 1 1596.85 1835.09 20.93 o 0 10 1 11420.06 11800.28 106.92 o 1 10 1 9996.50 9838.30 100.42 o 2 10 1 3801.69 3968.98 44.41 o 3 10 1 1.51 13.81 4.69 o 4 10 1 2322.39 2297.76 52.49 o 5 10 1 1379.50 1322.07 29.26 o 6 10 1 27.33 20.80 5.95 o 7 10 1 328.78 320.30 14.96 o 8 10 1 339.15 354.65 17.10 o -9 11 1 6.46 13.32 7.73 o -8 11 1 3077.58 3108.78 59.94 o -7 11 1 1614.62 1651.89 66.99 o -6 11 1 56.38 55.46 6.65 o -5 11 1 544.90 576.71 15.81 o -4 11 1 4692.29 4514.88 113.74 o -3 11 1 589.07 651.18 15.40 o -2 11 1 195.71 211.94 8.25 o -1 11 1 901.33 905.15 12.87 o 0 11 1 9889.99 9905.66 91.12 o 1 11 1 230.03 208.88 6.56 o 2 11 1 1321.38 1421.65 19.91 o 3 11 1 217.09 203.45 7.14 o 4 11 1 530.08 557.51 23.72 o 5 11 1 354.13 358.64 23.53 o 6 11 1 452.30 475.97 38.07 o 7 11 1 739.53 771.21 24.03 o 8 11 1 206.17 200.52 14.09 o -8 12 1 61.12 75.40 9.98 o -7 12 1 587.68 595.44 20.89 o -6 12 1 12.58 11.35 4.95 o -5 12 1 2.97 0.08 4.73 o -4 12 1 895.18 915.16 17.07 o -3 12 1 10.71 14.95 4.01 o -2 12 1 3051.80 3056.67 43.58 o -1 12 1 384.72 376.21 12.84 o 0 12 1 2042.90 1998.75 23.12 o 1 12 1 9.77 18.11 3.03 o 2 12 1 2721.71 2562.60 118.15 o 3 12 1 3767.45 3767.51 44.80 o 4 12 1 2391.53 2390.69 36.41 o 5 12 1 522.29 500.17 17.56 o 6 12 1 737.27 717.19 22.04 o 7 12 1 151.16 133.08 12.64 o 8 12 1 109.20 132.45 12.26 o -8 13 1 329.45 356.02 17.62 o -7 13 1 577.31 582.11 20.85 o -6 13 1 156.83 164.41 9.94 o -5 13 1 618.90 632.01 14.66 o -4 13 1 3798.24 3795.06 46.79 o -3 13 1 875.39 842.11 20.59 o -2 13 1 88.77 85.12 6.32 o -1 13 1 75.68 74.70 4.54 o 0 13 1 17.86 15.27 2.62 o 1 13 1 908.54 880.98 15.03 o 2 13 1 747.86 718.51 16.51 o 3 13 1 0.72 7.15 3.25 o 4 13 1 273.18 282.61 10.65 o 5 13 1 581.20 532.01 18.43 o 6 13 1 635.01 708.35 22.72 o 7 13 1 925.54 910.14 37.91 o -8 14 1 66.59 63.65 10.22 o -7 14 1 106.83 120.49 11.51 o -6 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