#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/20/2222067.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_2222067_Fobs loop_ _publ_author_name 'Zhao, Qi-Hua' 'Fan, Ai-Ling' 'Li, Li-Nan' 'Xie, Ming-Jing' _publ_section_title ; Diazidobis[2,4-diamino-6-(2-pyridyl)-1,3,5-triazine-\k^2^N^1^,N^6^]zinc(II) ; _journal_coeditor_code HY2194 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m622 _journal_volume 65 _journal_year 2009 _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 115.382 _cell_angle_gamma 90.000 _cell_length_a 18.2878 _cell_length_b 14.2315 _cell_length_c 9.1445 _exptl_crystal_F_000 1072.00 _reflns_d_resolution_high 0.7436 _[local]_cod_data_source_file hy2194Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 2 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 320.04 _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 1164.85 1294.37 29.82 o 4 0 0 640.09 815.69 34.76 o 6 0 0 2641.44 3057.87 75.86 o 8 0 0 89.67 60.38 24.11 o 10 0 0 11410.25 11698.42 211.46 o 12 0 0 3812.76 3615.30 111.91 o 14 0 0 5944.24 6207.49 216.96 o 16 0 0 552.02 671.74 212.56 o 18 0 0 2705.04 2652.10 246.96 o 20 0 0 547.38 623.02 162.81 o 1 1 0 1154.42 1254.08 33.69 o 3 1 0 11835.10 11896.65 116.40 o 5 1 0 7863.89 8575.86 107.64 o 7 1 0 21.20 34.94 13.54 o 9 1 0 4.11 -2.48 14.23 o 11 1 0 1359.84 1275.02 50.95 o 13 1 0 77.93 93.81 30.04 o 15 1 0 11.15 81.98 39.23 o 17 1 0 108.72 90.21 62.68 o 19 1 0 39.44 -0.48 56.68 o 21 1 0 22.06 3.97 57.02 o 0 2 0 73742.98 68211.20 805.59 o 2 2 0 3970.24 3615.21 51.76 o 4 2 0 11268.96 10767.12 124.46 o 6 2 0 9710.92 9956.76 116.49 o 8 2 0 2486.64 2287.77 64.18 o 10 2 0 2290.35 2246.50 57.93 o 12 2 0 5904.73 5829.47 130.52 o 14 2 0 1619.37 1721.29 91.43 o 16 2 0 374.86 326.24 81.03 o 18 2 0 2619.26 2453.19 138.45 o 20 2 0 399.38 407.77 135.69 o 1 3 0 526.33 686.32 21.95 o 3 3 0 10873.44 10824.28 114.02 o 5 3 0 7176.99 6706.96 85.54 o 7 3 0 126.77 137.21 17.67 o 9 3 0 87.73 66.53 18.49 o 11 3 0 781.61 804.13 48.84 o 13 3 0 1819.91 1806.07 83.85 o 15 3 0 1808.72 1546.05 103.78 o 17 3 0 431.87 283.98 67.32 o 19 3 0 318.83 321.80 78.24 o 21 3 0 33.98 -31.41 107.68 o 0 4 0 191.05 237.92 27.36 o 2 4 0 2910.78 2734.22 46.86 o 4 4 0 35.42 10.25 12.38 o 6 4 0 10736.52 11052.27 129.64 o 8 4 0 17684.00 17365.39 191.91 o 10 4 0 13091.59 12879.35 162.63 o 12 4 0 3657.07 3651.45 126.40 o 14 4 0 1217.30 1162.79 77.64 o 16 4 0 347.85 211.17 63.78 o 18 4 0 1022.16 1001.67 105.32 o 20 4 0 578.44 345.46 88.86 o 1 5 0 6449.87 5782.37 79.24 o 3 5 0 10.61 6.72 11.94 o 5 5 0 1800.75 1786.71 41.29 o 7 5 0 2498.84 2507.52 64.94 o 9 5 0 4416.11 4344.52 91.22 o 11 5 0 986.68 1184.86 76.17 o 13 5 0 1316.95 1286.06 78.72 o 15 5 0 1729.79 1870.76 101.90 o 17 5 0 202.50 257.37 66.93 o 19 5 0 603.16 414.46 83.23 o 21 5 0 30.91 -16.22 63.72 o 0 6 0 297.76 296.98 57.59 o 2 6 0 3600.09 3501.36 67.82 o 4 6 0 444.48 421.57 35.69 o 6 6 0 6193.27 5738.66 92.65 o 8 6 0 3341.17 3218.30 77.21 o 10 6 0 7823.69 7704.35 162.31 o 12 6 0 1639.36 1661.08 85.29 o 14 6 0 75.32 141.08 45.14 o 16 6 0 809.03 637.46 74.21 o 18 6 0 149.36 199.02 73.64 o 20 6 0 422.17 494.20 123.46 o 1 7 0 2007.17 2011.46 50.32 o 3 7 0 4139.96 3881.68 70.45 o 5 7 0 717.62 620.94 31.21 o 7 7 0 2883.40 2855.42 93.14 o 9 7 0 675.63 751.60 58.20 o 11 7 0 2197.02 2177.78 93.21 o 13 7 0 2049.51 2016.37 98.11 o 15 7 0 202.10 117.99 48.02 o 17 7 0 64.97 66.82 55.47 o 19 7 0 56.19 79.15 81.61 o 0 8 0 1423.38 1365.21 64.80 o 2 8 0 9633.52 9329.06 126.78 o 4 8 0 10.41 -15.60 15.60 o 6 8 0 987.91 832.51 51.47 o 8 8 0 871.88 899.87 66.46 o 10 8 0 417.77 429.37 54.37 o 12 8 0 1214.85 1180.19 80.87 o 14 8 0 66.32 69.00 45.61 o 16 8 0 943.49 995.37 89.61 o 18 8 0 597.94 658.44 106.44 o 1 9 0 5931.96 5947.41 108.29 o 3 9 0 227.13 187.69 26.34 o 5 9 0 1030.92 968.07 51.24 o 7 9 0 3045.00 2979.93 84.22 o 9 9 0 1910.77 1967.12 90.65 o 11 9 0 987.55 932.56 109.24 o 13 9 0 735.83 831.66 77.35 o 15 9 0 381.04 411.60 69.39 o 17 9 0 986.06 1009.25 96.56 o 0 10 0 4438.11 4436.00 150.92 o 2 10 0 1829.14 1868.12 84.65 o 4 10 0 31.18 50.23 25.06 o 6 10 0 114.65 128.27 30.32 o 8 10 0 86.18 57.87 34.00 o 10 10 0 340.48 296.55 52.05 o 12 10 0 1298.94 1306.42 88.97 o 14 10 0 280.31 298.54 62.84 o 16 10 0 41.49 84.20 62.69 o 18 10 0 2.86 -99.40 128.91 o 1 11 0 2689.67 2577.84 78.94 o 3 11 0 1155.15 1068.42 60.58 o 5 11 0 1658.99 1790.48 95.02 o 7 11 0 801.94 864.45 68.66 o 9 11 0 1072.24 1238.44 82.48 o 11 11 0 780.15 819.70 95.35 o 13 11 0 1314.71 1369.90 136.92 o 15 11 0 199.04 47.79 66.12 o 17 11 0 461.14 230.60 173.88 o 0 12 0 2543.85 2438.95 129.08 o 2 12 0 27.37 22.25 32.83 o 4 12 0 3.00 29.26 29.27 o 6 12 0 47.54 -7.21 35.05 o 8 12 0 75.50 77.31 41.37 o 10 12 0 477.72 468.09 107.57 o 12 12 0 0.59 106.15 61.29 o 14 12 0 10.80 18.50 71.55 o 16 12 0 31.07 146.03 91.47 o 1 13 0 1120.58 1161.51 73.25 o 3 13 0 904.06 1140.80 92.75 o 5 13 0 1003.64 1108.67 83.22 o 7 13 0 1234.12 1273.96 88.03 o 9 13 0 681.15 718.01 89.57 o 11 13 0 583.54 544.39 106.86 o 13 13 0 262.35 252.07 80.48 o 15 13 0 20.10 -31.90 75.05 o 0 14 0 18.88 -42.54 42.54 o 2 14 0 53.81 61.86 37.48 o 4 14 0 189.53 251.16 49.60 o 6 14 0 76.69 115.83 47.60 o 8 14 0 202.86 193.53 63.14 o 10 14 0 0.35 51.57 99.57 o 12 14 0 41.66 21.13 75.96 o 14 14 0 4.74 141.77 105.38 o 1 15 0 308.69 377.72 56.80 o 3 15 0 370.23 504.75 118.99 o 5 15 0 1487.43 1517.93 116.71 o 7 15 0 1056.85 1204.89 112.27 o 9 15 0 103.31 52.10 82.59 o 11 15 0 70.52 61.45 129.91 o 0 16 0 79.85 134.08 74.18 o 2 16 0 0.79 87.19 58.08 o 4 16 0 194.47 124.66 131.70 o 6 16 0 3.52 108.27 70.28 o 8 16 0 130.97 132.04 85.34 o 10 16 0 2.86 -10.33 68.30 o 1 17 0 655.00 682.41 127.22 o 3 17 0 70.30 72.58 92.52 o 5 17 0 239.32 156.72 86.70 o 7 17 0 160.28 58.27 75.09 o 9 17 0 249.34 331.84 117.84 o 0 18 0 68.39 276.07 128.21 o 2 18 0 138.84 126.52 145.36 o 4 18 0 51.13 25.82 91.82 o 1 19 0 33.51 -36.49 96.81 o -21 1 1 769.57 850.77 128.61 o -19 1 1 544.10 601.87 103.49 o -17 1 1 1380.53 1484.46 225.34 o -15 1 1 8719.73 9013.13 182.63 o -13 1 1 8233.47 8078.65 128.50 o -11 1 1 7395.13 7289.88 112.61 o -9 1 1 7218.69 7051.61 102.04 o -7 1 1 167.35 92.51 22.60 o -5 1 1 679.96 634.30 26.52 o -3 1 1 24564.05 25050.74 244.54 o -1 1 1 44621.85 46380.46 477.92 o 1 1 1 10771.05 11158.34 121.11 o 3 1 1 5340.56 5765.98 93.80 o 5 1 1 5411.94 5120.89 100.69 o 7 1 1 8367.61 8541.50 110.95 o 9 1 1 1079.27 959.81 38.45 o 11 1 1 5745.29 5974.22 119.36 o 13 1 1 1479.39 1570.71 83.70 o 15 1 1 4824.21 4830.16 236.86 o 17 1 1 657.62 626.56 83.43 o 19 1 1 784.22 955.56 129.42 o -22 2 1 190.18 286.04 125.22 o -20 2 1 96.81 80.50 72.84 o -18 2 1 1114.37 953.51 96.47 o -16 2 1 20.17 42.35 38.67 o -14 2 1 265.46 212.68 71.36 o -12 2 1 1163.91 1257.86 49.57 o -10 2 1 147.21 189.29 25.74 o -8 2 1 1842.45 1957.58 47.69 o -6 2 1 2177.49 2331.67 45.72 o -4 2 1 45123.59 45275.59 393.88 o -2 2 1 233.04 230.91 12.06 o 0 2 1 960.21 913.70 21.13 o 2 2 1 452.85 394.21 21.17 o 4 2 1 2414.57 2368.74 52.20 o 6 2 1 105.20 91.94 14.44 o 8 2 1 863.44 1133.85 37.91 o 10 2 1 1542.29 1551.17 61.76 o 12 2 1 63.40 60.76 27.57 o 14 2 1 620.78 582.86 71.86 o 16 2 1 1.97 42.04 48.08 o 18 2 1 11.12 -30.20 51.09 o 20 2 1 2.94 -26.81 59.14 o -21 3 1 970.29 767.35 132.45 o -19 3 1 795.59 841.79 96.39 o -17 3 1 502.46 388.75 128.61 o -15 3 1 877.93 958.06 71.81 o -13 3 1 2472.54 2593.83 79.16 o -11 3 1 2939.15 2899.18 78.76 o -9 3 1 3997.56 3747.83 70.12 o -7 3 1 9305.78 8468.12 107.00 o -5 3 1 3141.70 2767.49 55.80 o -3 3 1 102423.65 97464.35 891.83 o -1 3 1 1332.38 1178.44 27.82 o 1 3 1 7722.25 7943.45 93.59 o 3 3 1 7313.36 7008.36 84.68 o 5 3 1 6710.83 5948.39 104.80 o 7 3 1 24777.01 25539.13 256.27 o 9 3 1 4750.88 4805.68 107.95 o 11 3 1 928.11 991.80 76.84 o 13 3 1 970.63 1061.37 70.96 o 15 3 1 2051.68 2167.11 124.53 o 17 3 1 916.01 963.67 102.59 o 19 3 1 393.16 476.22 165.85 o -22 4 1 61.68 21.54 96.41 o -20 4 1 47.84 119.17 65.78 o -18 4 1 845.63 806.30 94.10 o -16 4 1 53.78 24.98 40.76 o -14 4 1 217.59 206.96 43.98 o -12 4 1 169.27 138.70 29.54 o -10 4 1 914.27 972.06 40.34 o -8 4 1 3358.07 3205.04 61.27 o -6 4 1 5599.85 5337.70 90.06 o -4 4 1 63485.06 59651.25 569.31 o -2 4 1 38566.30 38037.55 347.32 o 0 4 1 1653.04 1714.68 36.80 o 2 4 1 1658.68 1673.70 42.85 o 4 4 1 2976.20 2766.21 58.59 o 6 4 1 3824.63 3678.21 62.59 o 8 4 1 1256.14 1273.10 52.66 o 10 4 1 3206.43 3202.32 129.09 o 12 4 1 372.34 337.28 48.88 o 14 4 1 1091.69 1130.70 138.04 o 16 4 1 240.49 73.39 100.46 o 18 4 1 88.53 29.25 58.08 o 20 4 1 35.52 82.59 77.03 o -21 5 1 1013.25 1028.16 172.52 o -19 5 1 288.73 445.89 83.78 o -17 5 1 467.27 564.21 86.63 o -15 5 1 886.34 860.05 72.17 o -13 5 1 1830.47 1830.89 87.95 o -11 5 1 2371.28 2465.54 73.89 o -9 5 1 2720.99 2696.75 74.26 o -7 5 1 16.10 22.50 18.62 o -5 5 1 13034.30 12781.39 162.80 o -3 5 1 28755.98 27118.71 257.99 o -1 5 1 1500.06 1040.63 36.50 o 1 5 1 3347.89 2959.61 53.54 o 3 5 1 2907.90 2769.66 53.45 o 5 5 1 2547.90 2390.15 51.04 o 7 5 1 3823.04 3807.39 83.82 o 9 5 1 14761.62 14485.50 204.87 o 11 5 1 652.46 596.80 56.72 o 13 5 1 139.39 124.28 42.34 o 15 5 1 496.06 537.49 77.47 o 17 5 1 267.85 320.60 73.98 o 19 5 1 548.46 550.71 97.97 o -20 6 1 114.47 140.09 96.88 o -18 6 1 98.70 131.58 57.24 o -16 6 1 3.60 40.39 40.58 o -14 6 1 1083.24 1101.60 78.13 o -12 6 1 2009.36 2152.79 90.62 o -10 6 1 2207.86 2137.85 70.23 o -8 6 1 1462.34 1604.58 57.36 o -6 6 1 338.84 298.42 33.77 o -4 6 1 2462.50 2296.36 66.82 o -2 6 1 1391.68 1283.02 61.99 o 0 6 1 4362.54 3948.79 67.61 o 2 6 1 1040.53 942.81 38.88 o 4 6 1 4017.32 3817.74 73.84 o 6 6 1 1651.42 1496.86 53.80 o 8 6 1 3454.65 3462.47 102.41 o 10 6 1 91.08 100.64 38.29 o 12 6 1 729.21 706.86 95.32 o 14 6 1 1632.90 1448.72 91.73 o 16 6 1 37.62 92.45 56.02 o 18 6 1 43.63 110.07 68.48 o -19 7 1 111.77 145.16 91.92 o -17 7 1 934.61 1228.77 94.63 o -15 7 1 681.85 720.47 72.02 o -13 7 1 2157.99 2344.82 100.41 o -11 7 1 866.01 957.88 92.47 o -9 7 1 458.50 473.11 53.04 o -7 7 1 17.56 15.30 20.91 o -5 7 1 3498.11 3791.33 82.36 o -3 7 1 6550.60 6593.96 117.27 o -1 7 1 2166.19 2058.90 51.09 o 1 7 1 1863.88 1681.95 47.16 o 3 7 1 7782.96 7160.87 104.11 o 5 7 1 2692.87 2625.73 59.46 o 7 7 1 2154.92 2218.07 95.92 o 9 7 1 5909.68 5943.82 145.56 o 11 7 1 1549.13 1650.70 86.90 o 13 7 1 421.35 552.97 67.02 o 15 7 1 519.22 516.83 82.37 o 17 7 1 582.54 658.69 93.70 o 19 7 1 964.85 1240.56 198.70 o -20 8 1 292.38 376.56 144.26 o -18 8 1 67.43 -38.86 59.68 o -16 8 1 502.12 812.94 80.90 o -14 8 1 1485.92 1458.89 110.35 o -12 8 1 2241.09 2161.78 97.84 o -10 8 1 1003.47 1047.16 58.21 o -8 8 1 511.62 581.27 44.17 o -6 8 1 424.90 436.09 48.25 o -4 8 1 35.88 12.83 15.56 o -2 8 1 10130.43 9952.45 132.25 o 0 8 1 2949.28 2699.57 62.07 o 2 8 1 6377.19 6155.58 99.71 o 4 8 1 4505.25 4176.83 79.73 o 6 8 1 2368.41 2478.90 71.94 o 8 8 1 1016.91 1022.50 67.71 o 10 8 1 470.46 462.20 57.45 o 12 8 1 2435.51 2297.98 130.12 o 14 8 1 852.87 825.08 82.13 o 16 8 1 842.56 586.64 91.54 o 18 8 1 81.81 81.51 74.01 o -19 9 1 3.13 50.55 68.01 o -17 9 1 268.44 326.67 79.33 o -15 9 1 119.99 103.83 59.45 o -13 9 1 1385.24 1269.02 118.59 o -11 9 1 494.00 579.41 62.18 o -9 9 1 564.97 562.93 48.00 o -7 9 1 72.95 120.85 33.59 o -5 9 1 6.20 -20.25 21.06 o -3 9 1 3272.36 3358.95 71.53 o -1 9 1 1740.97 1687.34 54.07 o 1 9 1 795.63 797.57 40.65 o 3 9 1 1437.26 1272.69 53.16 o 5 9 1 319.92 267.76 34.52 o 7 9 1 2425.76 2537.34 97.45 o 9 9 1 553.62 485.44 57.21 o 11 9 1 462.90 440.00 77.85 o 13 9 1 1017.74 988.41 83.95 o 15 9 1 254.96 250.01 87.78 o 17 9 1 202.97 174.13 71.51 o -18 10 1 101.19 7.98 67.28 o -16 10 1 880.65 853.03 107.89 o -14 10 1 1596.45 1651.46 123.99 o -12 10 1 452.06 512.79 109.73 o -10 10 1 741.10 939.20 155.26 o -8 10 1 258.74 314.97 52.50 o -6 10 1 2471.18 2597.51 80.19 o -4 10 1 747.24 698.38 47.59 o -2 10 1 4432.82 4345.75 87.21 o 0 10 1 2046.77 2063.30 61.84 o 2 10 1 4216.54 4020.60 85.82 o 4 10 1 4746.96 4825.25 125.48 o 6 10 1 648.82 672.06 61.80 o 8 10 1 362.16 391.05 57.24 o 10 10 1 165.92 125.63 48.57 o 12 10 1 1024.71 935.98 82.36 o 14 10 1 748.17 837.29 88.12 o 16 10 1 869.27 760.42 95.67 o 18 10 1 159.81 71.48 121.13 o -17 11 1 217.05 302.73 75.84 o -15 11 1 72.30 196.52 70.21 o -13 11 1 277.20 287.70 100.47 o -11 11 1 98.84 156.00 73.11 o -9 11 1 921.30 924.32 71.96 o -7 11 1 3.17 19.84 28.32 o -5 11 1 334.14 332.36 41.95 o -3 11 1 258.44 267.54 38.05 o -1 11 1 870.54 860.08 71.76 o 1 11 1 372.89 422.04 38.46 o 3 11 1 12.87 52.27 28.75 o 5 11 1 396.47 390.24 53.58 o 7 11 1 221.39 212.88 48.41 o 9 11 1 1140.45 1258.93 86.63 o 11 11 1 460.72 373.59 61.73 o 13 11 1 165.58 169.25 60.10 o 15 11 1 14.76 -50.67 56.34 o 17 11 1 5.57 106.48 154.43 o -16 12 1 104.60 143.63 77.67 o -14 12 1 319.75 329.72 80.25 o -12 12 1 944.19 1216.29 113.07 o -10 12 1 927.71 915.52 95.33 o -8 12 1 898.88 961.99 129.15 o -6 12 1 820.80 861.71 78.43 o -4 12 1 1417.70 1492.65 122.95 o -2 12 1 4119.27 4233.03 107.25 o 0 12 1 366.37 391.63 53.37 o 2 12 1 999.02 1087.57 60.95 o 4 12 1 2075.92 2083.67 94.59 o 6 12 1 310.46 405.61 62.60 o 8 12 1 905.11 957.78 80.99 o 10 12 1 1471.88 1540.73 101.15 o 12 12 1 592.11 632.90 76.07 o 14 12 1 461.24 431.20 81.56 o 16 12 1 57.01 45.06 156.53 o -15 13 1 25.89 47.99 86.32 o -13 13 1 5.55 -28.11 66.76 o -11 13 1 33.35 49.60 59.18 o -9 13 1 294.34 310.26 70.86 o -7 13 1 10.67 34.50 40.41 o 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