#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/32/2223298.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_2223298_Fobs loop_ _publ_author_name 'Feng, Wen' 'Zhao, Xiao-Jun' 'Yang, En-Cui' _publ_section_title ; catena-Poly[[[diaquacopper(II)]-bis[\m~2~-1,3-bis(1,2,4-triazol-1-yl)propane]] dinitrate monohydrate] ; _journal_coeditor_code BT5049 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1198 _journal_page_last m1199 _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 91.655 _cell_angle_gamma 90.000 _cell_length_a 11.1773 _cell_length_b 12.4495 _cell_length_c 17.3118 _exptl_crystal_F_000 1236.00 _reflns_d_resolution_high 0.8406 _[local]_cod_data_source_file bt5049Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 70926A in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 247.04 _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 2933.61 2239.78 28.91 o 4 0 0 3186.48 3109.58 45.15 o 6 0 0 1116.89 798.34 26.05 o 8 0 0 689.81 870.20 22.03 o 10 0 0 80.33 62.90 11.29 o 12 0 0 2119.80 1963.32 60.48 o 1 1 0 8231.98 8843.82 59.87 o 3 1 0 27796.66 27064.12 136.81 o 5 1 0 16820.05 17467.60 121.40 o 7 1 0 687.73 642.41 14.65 o 9 1 0 3665.48 3798.62 42.61 o 11 1 0 551.07 529.94 23.69 o 13 1 0 1087.18 1095.08 51.58 o 0 2 0 6315.97 6068.72 60.41 o 2 2 0 17911.98 18006.63 81.63 o 4 2 0 12476.04 13334.26 66.18 o 6 2 0 14722.23 13908.75 73.84 o 8 2 0 588.90 536.48 18.43 o 10 2 0 136.54 195.11 12.71 o 12 2 0 1001.88 1067.25 33.13 o 1 3 0 6706.03 7058.04 33.03 o 3 3 0 3147.82 3845.61 22.64 o 5 3 0 4489.60 4334.50 30.70 o 7 3 0 8188.40 7832.87 50.84 o 9 3 0 4619.17 4606.04 39.97 o 11 3 0 1470.19 1566.36 39.00 o 13 3 0 506.99 530.13 39.24 o 0 4 0 15918.25 14918.79 81.47 o 2 4 0 21185.12 21704.52 115.91 o 4 4 0 13029.93 12566.65 68.74 o 6 4 0 19.19 26.15 4.67 o 8 4 0 264.45 231.48 12.42 o 10 4 0 2182.20 2274.46 45.01 o 12 4 0 556.19 492.71 35.34 o 1 5 0 20990.55 21793.06 82.40 o 3 5 0 7042.37 6399.76 35.64 o 5 5 0 4818.84 4789.15 31.40 o 7 5 0 1555.54 1545.76 24.28 o 9 5 0 36.17 41.89 11.30 o 11 5 0 576.40 576.58 26.91 o 0 6 0 32728.45 33951.43 175.88 o 2 6 0 17608.39 19247.54 76.37 o 4 6 0 7952.77 6643.12 39.10 o 6 6 0 1123.56 1215.57 21.39 o 8 6 0 2742.65 2835.71 49.54 o 10 6 0 778.42 732.57 54.53 o 12 6 0 23.10 39.09 15.28 o 1 7 0 9510.42 9216.83 44.14 o 3 7 0 4623.53 5219.93 34.19 o 5 7 0 5267.11 4756.39 40.10 o 7 7 0 1458.87 1505.81 35.39 o 9 7 0 2048.58 1958.18 46.19 o 11 7 0 361.28 384.31 64.93 o 0 8 0 1626.78 1337.70 20.49 o 2 8 0 4623.56 4310.62 36.75 o 4 8 0 8821.17 9240.61 61.96 o 6 8 0 1986.43 2023.41 30.82 o 8 8 0 1243.44 1056.96 32.99 o 10 8 0 113.21 112.72 17.09 o 1 9 0 4710.48 4916.13 31.80 o 3 9 0 2684.72 2795.04 30.70 o 5 9 0 597.61 553.44 18.03 o 7 9 0 12.30 28.38 15.07 o 9 9 0 1279.10 1264.66 38.94 o 0 10 0 3882.81 4015.10 41.67 o 2 10 0 1639.88 1699.58 33.98 o 4 10 0 1629.52 1774.91 28.49 o 6 10 0 37.31 31.25 11.93 o 8 10 0 2101.42 2039.36 77.50 o 1 11 0 489.16 599.51 15.68 o 3 11 0 2818.22 2748.14 33.61 o 5 11 0 2262.15 2265.72 38.50 o 7 11 0 511.48 537.14 45.34 o 0 12 0 672.74 708.90 36.64 o 2 12 0 2535.88 2533.20 32.95 o 4 12 0 1704.65 1673.46 33.29 o 6 12 0 560.00 539.88 27.09 o 1 13 0 3249.71 3229.13 55.74 o 3 13 0 1497.77 1408.55 30.49 o 5 13 0 73.10 115.85 14.03 o 0 14 0 686.36 670.38 40.21 o 2 14 0 1470.14 1359.46 77.92 o 4 14 0 828.74 891.42 34.19 o -11 1 1 435.80 423.23 14.92 o -9 1 1 13.32 9.30 5.96 o -7 1 1 933.45 1159.78 18.78 o -5 1 1 8415.65 8685.32 56.27 o -3 1 1 49280.68 51611.52 482.20 o -1 1 1 701.81 821.21 14.81 o 1 1 1 2225.52 2240.38 36.64 o 3 1 1 26566.16 25182.15 129.69 o 5 1 1 293.84 291.73 7.50 o 7 1 1 376.86 285.07 19.45 o 9 1 1 536.59 591.56 15.03 o 11 1 1 60.97 76.86 10.95 o 13 1 1 106.33 135.96 28.06 o -12 2 1 3.64 -14.51 12.20 o -10 2 1 1379.53 1359.00 22.40 o -8 2 1 1053.19 961.47 16.46 o -6 2 1 4728.68 5032.96 40.60 o -4 2 1 452.62 427.34 8.85 o -2 2 1 6226.76 6796.65 54.14 o 0 2 1 183.01 39.56 2.50 o 2 2 1 9213.89 10123.78 76.71 o 4 2 1 4689.59 5200.31 32.12 o 6 2 1 632.91 595.08 11.42 o 8 2 1 798.05 977.29 14.36 o 10 2 1 1064.46 1145.59 24.52 o 12 2 1 94.22 74.56 15.12 o -13 3 1 285.47 350.54 73.57 o -11 3 1 627.56 647.42 26.73 o -9 3 1 1008.15 827.51 20.22 o -7 3 1 7.57 55.52 10.64 o -5 3 1 59.92 115.48 9.54 o -3 3 1 131.51 139.72 8.44 o -1 3 1 35470.46 34925.48 278.36 o 1 3 1 5006.02 5430.33 28.70 o 3 3 1 11528.62 10956.63 49.71 o 5 3 1 663.74 753.30 11.67 o 7 3 1 29.88 135.16 8.56 o 9 3 1 2.24 10.38 10.42 o 11 3 1 555.25 528.25 36.73 o -12 4 1 809.48 735.83 30.43 o -10 4 1 78.28 81.18 23.94 o -8 4 1 1144.10 1124.26 38.41 o -6 4 1 3644.93 3126.15 27.13 o -4 4 1 270.62 700.67 13.63 o -2 4 1 2174.89 1905.75 18.51 o 0 4 1 19906.63 20780.51 77.10 o 2 4 1 5301.45 5009.58 32.50 o 4 4 1 290.49 90.38 5.60 o 6 4 1 1638.77 2196.40 22.20 o 8 4 1 33.47 33.11 6.96 o 10 4 1 865.52 889.41 29.20 o 12 4 1 225.13 161.45 18.75 o -11 5 1 28.60 25.33 13.66 o -9 5 1 2.28 5.86 9.14 o -7 5 1 94.99 99.11 12.77 o -5 5 1 157.01 125.48 8.20 o -3 5 1 3490.45 3251.43 27.10 o -1 5 1 4585.06 5299.20 27.02 o 1 5 1 619.08 671.55 8.17 o 3 5 1 90.89 38.96 3.96 o 5 5 1 575.54 810.57 12.03 o 7 5 1 354.83 392.98 13.45 o 9 5 1 82.66 65.38 11.71 o 11 5 1 43.99 20.51 13.34 o -12 6 1 102.71 70.67 17.46 o -10 6 1 85.58 53.39 12.89 o -8 6 1 962.68 914.94 45.47 o -6 6 1 232.77 172.06 10.19 o -4 6 1 260.26 467.34 11.40 o -2 6 1 61.67 118.54 6.14 o 0 6 1 71.81 63.42 6.27 o 2 6 1 2267.81 2371.10 17.28 o 4 6 1 1490.22 1397.51 15.81 o 6 6 1 282.13 367.36 10.53 o 8 6 1 28.81 68.15 11.62 o 10 6 1 98.53 92.82 15.56 o 12 6 1 100.82 84.65 19.42 o -11 7 1 136.88 131.25 18.28 o -9 7 1 84.13 121.50 28.35 o -7 7 1 0.18 -3.93 6.52 o -5 7 1 1683.18 1780.79 51.15 o -3 7 1 22.04 34.94 6.99 o -1 7 1 102.61 97.86 4.89 o 1 7 1 425.68 482.99 8.57 o 3 7 1 1735.40 1658.19 18.02 o 5 7 1 24.43 35.68 6.00 o 7 7 1 920.32 910.87 28.43 o 9 7 1 23.56 36.70 16.47 o 11 7 1 159.77 153.87 18.47 o -10 8 1 130.54 119.35 17.19 o -8 8 1 2.89 14.34 11.66 o -6 8 1 36.06 39.77 8.41 o -4 8 1 594.99 678.69 15.21 o -2 8 1 55.40 78.66 5.26 o 0 8 1 320.85 351.75 8.19 o 2 8 1 665.90 687.35 12.23 o 4 8 1 623.16 730.38 20.62 o 6 8 1 1.16 4.64 7.07 o 8 8 1 277.13 256.54 19.37 o 10 8 1 94.95 95.69 15.76 o -9 9 1 84.73 83.41 16.63 o -7 9 1 277.21 274.10 19.33 o -5 9 1 246.40 271.30 16.47 o -3 9 1 31.85 76.34 7.52 o -1 9 1 756.90 671.44 11.47 o 1 9 1 1835.23 2157.30 20.02 o 3 9 1 11.54 28.10 8.57 o 5 9 1 520.64 402.12 16.36 o 7 9 1 527.49 543.84 34.17 o 9 9 1 128.35 76.53 15.92 o -8 10 1 11.12 -5.10 12.75 o -6 10 1 757.72 729.71 27.75 o -4 10 1 351.00 377.00 13.77 o -2 10 1 81.14 82.95 8.32 o 0 10 1 206.67 290.06 9.14 o 2 10 1 402.48 453.23 13.47 o 4 10 1 41.92 48.67 7.68 o 6 10 1 320.26 287.42 16.30 o 8 10 1 129.96 143.24 17.98 o -7 11 1 0.62 -6.16 13.45 o -5 11 1 136.34 136.96 11.33 o -3 11 1 222.62 223.92 16.08 o -1 11 1 97.13 95.32 8.79 o 1 11 1 195.48 181.74 11.93 o 3 11 1 1011.02 1110.17 21.99 o 5 11 1 412.35 449.08 19.43 o 7 11 1 170.35 246.70 24.16 o -6 12 1 45.03 22.01 13.91 o -4 12 1 190.81 169.49 12.19 o -2 12 1 1284.11 1373.27 24.57 o 0 12 1 16.12 28.75 11.32 o 2 12 1 1784.42 1761.85 32.41 o 4 12 1 66.30 74.70 18.36 o 6 12 1 0.36 -5.46 10.20 o -5 13 1 254.73 250.13 17.66 o -3 13 1 51.29 52.84 10.44 o -1 13 1 275.52 326.32 24.46 o 1 13 1 143.85 164.79 16.82 o 3 13 1 252.51 195.57 29.91 o 5 13 1 232.75 177.73 21.79 o -4 14 1 224.17 245.82 22.17 o -2 14 1 74.59 75.75 16.17 o 0 14 1 20.90 40.53 15.88 o 2 14 1 37.95 69.25 23.39 o 4 14 1 18.19 11.60 13.45 o -12 0 2 826.19 901.96 30.11 o -10 0 2 2973.51 3042.31 47.33 o -8 0 2 1190.62 888.25 30.86 o -6 0 2 2430.08 2645.32 46.97 o -4 0 2 916.83 1140.16 24.36 o -2 0 2 25575.46 26622.75 232.03 o 0 0 2 49087.26 45100.95 413.40 o 2 0 2 26283.22 28714.94 258.54 o 4 0 2 41.19 46.17 12.05 o 6 0 2 4684.71 4652.99 50.25 o 8 0 2 3267.75 2906.38 78.76 o 10 0 2 175.82 171.77 15.43 o 12 0 2 1739.57 1793.71 59.37 o -13 1 2 1891.79 1982.19 47.47 o -11 1 2 142.04 180.95 16.12 o -9 1 2 346.37 337.33 13.33 o -7 1 2 885.98 862.13 17.72 o -5 1 2 2332.92 1911.70 21.01 o -3 1 2 946.85 1071.09 12.49 o -1 1 2 22193.36 21365.56 132.67 o 1 1 2 2565.49 2492.01 18.25 o 3 1 2 32985.11 32491.86 141.53 o 5 1 2 18342.15 17780.85 105.73 o 7 1 2 760.70 646.43 19.10 o 9 1 2 3121.27 3141.24 33.24 o 11 1 2 1700.90 1757.82 42.85 o 13 1 2 433.08 428.27 36.05 o -12 2 2 1177.25 1134.94 34.92 o -10 2 2 2424.99 2383.75 35.19 o -8 2 2 4437.64 4578.40 42.90 o -6 2 2 15077.86 15772.85 93.29 o -4 2 2 9554.96 8449.64 52.73 o -2 2 2 8892.46 9207.73 66.67 o 0 2 2 18926.63 19217.10 86.06 o 2 2 2 26.59 91.59 3.82 o 4 2 2 43646.33 41964.85 148.56 o 6 2 2 14232.93 14738.40 67.76 o 8 2 2 4265.72 4218.37 31.01 o 10 2 2 80.10 121.83 11.18 o 12 2 2 1637.58 1583.55 40.02 o -11 3 2 2319.66 2192.52 46.90 o -9 3 2 4951.56 4945.91 72.76 o -7 3 2 4800.20 5020.46 43.17 o -5 3 2 28.68 108.58 6.26 o -3 3 2 4021.54 4401.75 51.03 o -1 3 2 35282.08 34250.95 173.42 o 1 3 2 9145.36 8734.55 45.30 o 3 3 2 8091.80 7757.38 44.16 o 5 3 2 11122.70 11006.21 59.57 o 7 3 2 23728.14 24367.00 119.65 o 9 3 2 4531.22 4494.63 48.00 o 11 3 2 1559.58 1382.24 36.68 o -12 4 2 1035.57 1034.74 67.49 o -10 4 2 3229.64 3137.93 54.32 o -8 4 2 1501.96 1456.66 25.47 o -6 4 2 8366.45 8054.80 56.47 o -4 4 2 484.44 491.95 14.30 o -2 4 2 16068.36 14901.14 85.78 o 0 4 2 3632.34 3688.85 19.76 o 2 4 2 17773.61 17982.79 76.29 o 4 4 2 10045.86 9647.45 48.00 o 6 4 2 3234.33 2746.33 25.02 o 8 4 2 2652.71 2835.04 35.73 o 10 4 2 2588.13 2392.65 47.13 o 12 4 2 911.80 911.25 75.00 o -11 5 2 1152.06 1164.07 36.38 o -9 5 2 140.36 154.77 11.57 o -7 5 2 949.76 758.79 18.36 o -5 5 2 5043.33 5319.34 47.37 o -3 5 2 151.08 93.05 12.62 o -1 5 2 5674.05 5288.20 27.07 o 1 5 2 7636.73 7538.45 54.03 o 3 5 2 13254.69 13819.35 69.35 o 5 5 2 14471.38 13479.62 65.48 o 7 5 2 3671.78 3602.89 39.46 o 9 5 2 43.98 46.56 11.52 o 11 5 2 1328.10 1432.96 38.95 o -12 6 2 106.14 116.99 18.36 o -10 6 2 1026.49 1038.22 33.48 o -8 6 2 938.60 993.68 31.02 o -6 6 2 2491.36 2190.23 30.31 o -4 6 2 2861.46 3235.18 34.68 o -2 6 2 10007.50 9227.97 55.16 o 0 6 2 5910.00 5787.56 30.46 o 2 6 2 7228.74 6614.54 41.34 o 4 6 2 2123.26 2545.96 21.86 o 6 6 2 901.37 684.15 14.58 o 8 6 2 2029.64 2125.12 46.28 o 10 6 2 1501.50 1534.18 39.50 o 12 6 2 72.97 79.06 21.53 o -11 7 2 822.06 754.15 32.21 o -9 7 2 3043.11 2900.69 54.75 o -7 7 2 18.22 32.30 8.22 o -5 7 2 1594.19 1816.18 27.77 o -3 7 2 1063.07 685.48 16.43 o -1 7 2 1406.59 1575.95 14.83 o 1 7 2 3495.71 3329.58 27.75 o 3 7 2 12015.15 11211.88 72.16 o 5 7 2 4145.08 4648.61 33.59 o 7 7 2 4410.25 4166.43 68.53 o 9 7 2 1748.65 1879.37 42.58 o 11 7 2 8.03 7.39 12.75 o -10 8 2 334.56 325.84 23.38 o -8 8 2 1738.57 1800.99 65.58 o -6 8 2 1286.42 1269.69 25.27 o -4 8 2 4066.84 3885.07 36.80 o -2 8 2 1048.90 1072.46 15.20 o 0 8 2 4474.53 4761.90 29.73 o 2 8 2 1032.00 942.72 14.17 o 4 8 2 13229.07 13272.98 85.81 o 6 8 2 779.49 766.75 20.93 o 8 8 2 998.58 1112.02 33.90 o 10 8 2 225.99 189.17 19.10 o -9 9 2 2314.50 2316.50 100.04 o -7 9 2 85.62 84.41 13.27 o -5 9 2 1257.29 1221.69 31.73 o -3 9 2 525.08 551.09 14.18 o -1 9 2 838.80 817.74 13.98 o 1 9 2 6916.55 7352.07 54.45 o 3 9 2 7076.97 7128.36 46.24 o 5 9 2 859.67 949.62 23.37 o 7 9 2 2041.03 1982.87 48.31 o 9 9 2 3006.82 2961.77 59.14 o -8 10 2 1686.64 1569.31 42.37 o -6 10 2 128.01 204.15 13.99 o -4 10 2 1766.02 1846.19 27.09 o -2 10 2 5352.94 5484.68 53.69 o 0 10 2 1517.29 1570.93 24.56 o 2 10 2 1141.12 1176.67 20.24 o 4 10 2 1543.63 1531.97 29.43 o 6 10 2 926.36 925.19 31.61 o 8 10 2 2447.47 2274.72 62.56 o -7 11 2 716.21 749.10 52.52 o -5 11 2 2585.68 2529.28 39.43 o -3 11 2 753.46 893.76 19.92 o -1 11 2 18.48 24.43 7.29 o 1 11 2 918.28 894.76 21.74 o 3 11 2 3625.30 3859.00 40.05 o 5 11 2 2332.22 2264.87 38.78 o 7 11 2 1702.02 1666.15 36.15 o -6 12 2 363.07 354.27 23.48 o -4 12 2 651.46 696.88 20.79 o -2 12 2 834.61 863.39 20.20 o 0 12 2 387.68 394.25 21.51 o 2 12 2 3461.02 3410.26 44.76 o 4 12 2 1581.49 1552.35 39.48 o 6 12 2 477.66 470.40 28.56 o -5 13 2 6.44 -0.14 13.31 o -3 13 2 895.94 967.93 26.35 o -1 13 2 2064.09 2131.79 45.61 o 1 13 2 1241.30 1329.81 35.66 o 3 13 2 1032.33 999.84 33.90 o 5 13 2 321.42 350.68 19.66 o -4 14 2 972.46 963.99 52.55 o -2 14 2 191.60 224.09 20.07 o 0 14 2 470.45 529.40 26.37 o 2 14 2 1654.26 1768.38 63.40 o 4 14 2 480.38 487.31 38.78 o -13 1 3 19.08 20.91 15.08 o -11 1 3 50.36 48.17 13.35 o -9 1 3 7.00 23.28 7.40 o -7 1 3 921.16 710.76 15.47 o -5 1 3 1413.91 1486.41 24.21 o -3 1 3 10947.15 10984.96 63.19 o -1 1 3 3030.44 2787.43 48.30 o 1 1 3 17888.49 18594.40 83.49 o 3 1 3 3300.46 3646.42 21.02 o 5 1 3 4741.64 4859.65 33.11 o 7 1 3 289.00 432.75 10.67 o 9 1 3 332.29 283.48 11.60 o 11 1 3 102.16 96.99 11.76 o 13 1 3 17.53 8.84 15.46 o -12 2 3 7.17 10.16 13.50 o -10 2 3 333.13 323.46 19.33 o -8 2 3 1336.92 1450.08 23.10 o -6 2 3 2291.46 2329.33 25.84 o -4 2 3 6218.63 6265.28 42.65 o -2 2 3 13451.00 14849.76 101.07 o 0 2 3 33901.86 36130.41 241.93 o 2 2 3 17692.35 19162.68 88.61 o 4 2 3 3187.44 3564.71 22.42 o 6 2 3 275.57 288.81 9.21 o 8 2 3 936.94 778.17 18.44 o 10 2 3 135.61 167.58 14.46 o 12 2 3 205.27 191.27 15.28 o -11 3 3 80.78 51.99 11.17 o -9 3 3 22.00 6.59 16.95 o -7 3 3 37.98 130.25 8.71 o -5 3 3 243.45 345.64 12.90 o -3 3 3 1721.88 1399.03 21.81 o -1 3 3 17489.07 16632.23 112.35 o 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