#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:11:19 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180828 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/59/2015907.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_2015907_Fobs loop_ _publ_author_name 'Lukashuk, Liliana V.' 'Lysenko, Andrey B.' 'Rusanov, Eduard B.' 'Chernega, Alexander N.' 'Domasevitch, Konstantin V.' _publ_section_title ; Diaquabis[4-(4H-1,2,4-triazol-4-yl)benzoato-\k^2^O,O']cobalt(II), and the cadmium(II) and copper(II) analogues: new self-complementary hydrogen-bond donor/acceptor modules for designing hydrogen-bonded frameworks ; _journal_coeditor_code GG3077 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m140 _journal_page_last m143 _journal_volume 63 _journal_year 2007 _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 112.083 _cell_angle_gamma 90.000 _cell_length_a 13.5266 _cell_length_b 9.8617 _cell_length_c 14.4429 _exptl_crystal_F_000 964.00 _reflns_d_resolution_high 0.7659 _cod_data_source_file gg3077Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ip91 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 312.71 _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 0 732.96 660.35 53.26 o 4 0 0 7659.85 7570.31 105.26 o 6 0 0 97787.02 101191.99 224.61 o 8 0 0 6776.93 6895.77 76.44 o 10 0 0 6154.85 5969.38 72.50 o 12 0 0 10.78 51.96 52.71 o 14 0 0 5422.61 5391.02 75.28 o 16 0 0 1601.48 1743.28 101.53 o 1 1 0 1954.49 2169.18 54.18 o 3 1 0 1867.64 1702.80 52.46 o 5 1 0 9446.45 9633.97 96.42 o 7 1 0 3958.87 3789.73 43.27 o 9 1 0 1498.92 1479.48 35.44 o 11 1 0 8143.39 7824.60 87.63 o 13 1 0 2213.37 2077.76 46.30 o 15 1 0 2836.93 2813.45 88.33 o 0 2 0 65511.46 69646.75 254.03 o 2 2 0 55.50 27.93 36.37 o 4 2 0 2592.07 2668.80 50.00 o 6 2 0 9617.57 10493.23 173.82 o 8 2 0 126.02 156.58 27.59 o 10 2 0 1454.82 1474.84 32.33 o 12 2 0 17.46 44.68 28.14 o 14 2 0 499.18 459.98 43.50 o 16 2 0 506.58 575.64 61.84 o 1 3 0 58.46 4.13 28.35 o 3 3 0 3.48 -8.50 28.19 o 5 3 0 253.41 273.96 28.26 o 7 3 0 254.73 253.08 31.54 o 9 3 0 657.26 746.83 31.73 o 11 3 0 114.94 165.45 33.90 o 13 3 0 86.30 86.85 35.64 o 15 3 0 211.92 266.16 61.93 o 0 4 0 2063.56 2357.60 60.90 o 2 4 0 1881.23 2015.59 36.86 o 4 4 0 6037.23 6289.19 63.88 o 6 4 0 1184.68 1100.24 30.96 o 8 4 0 159.90 138.39 24.34 o 10 4 0 2263.55 2148.46 40.79 o 12 4 0 521.87 502.11 40.67 o 14 4 0 134.86 123.97 52.35 o 1 5 0 4610.89 4768.88 40.29 o 3 5 0 12816.97 13166.86 116.81 o 5 5 0 5333.71 5371.91 62.63 o 7 5 0 960.22 847.74 24.21 o 9 5 0 6633.74 6569.77 78.11 o 11 5 0 2663.41 2560.50 45.46 o 13 5 0 347.54 343.33 35.64 o 15 5 0 1505.16 1722.27 66.48 o 0 6 0 7311.69 6559.81 61.97 o 2 6 0 6755.46 6600.91 48.48 o 4 6 0 6740.74 6833.49 58.38 o 6 6 0 4496.17 4184.00 52.76 o 8 6 0 985.61 953.04 34.46 o 10 6 0 2386.31 2298.95 37.97 o 12 6 0 1142.45 1154.44 45.74 o 14 6 0 182.84 180.53 55.32 o 1 7 0 126.75 98.83 26.79 o 3 7 0 3732.13 3679.70 38.45 o 5 7 0 1353.27 1414.99 30.66 o 7 7 0 399.17 485.92 32.65 o 9 7 0 1880.90 1842.01 35.99 o 11 7 0 1655.95 1718.17 41.81 o 13 7 0 2251.51 2215.21 65.07 o 0 8 0 17689.94 16637.65 224.22 o 2 8 0 1763.28 1698.81 33.61 o 4 8 0 106.54 98.12 31.35 o 6 8 0 4563.88 4112.40 45.15 o 8 8 0 2949.03 2991.88 47.85 o 10 8 0 5.10 -0.21 46.69 o 12 8 0 32.35 87.58 54.46 o 1 9 0 1014.80 1035.10 28.12 o 3 9 0 432.91 394.27 29.31 o 5 9 0 785.58 707.84 34.87 o 7 9 0 66.75 99.86 39.46 o 9 9 0 21.88 9.08 39.22 o 11 9 0 111.31 142.34 49.92 o 0 10 0 357.99 357.96 46.43 o 2 10 0 251.05 256.30 31.87 o 4 10 0 35.36 36.11 32.78 o 6 10 0 11.63 50.28 33.20 o 8 10 0 21.46 -8.46 37.07 o 10 10 0 162.87 166.70 46.77 o 1 11 0 676.47 627.80 32.58 o 3 11 0 34.26 42.12 36.75 o 5 11 0 696.61 662.13 41.15 o 7 11 0 200.49 219.96 46.17 o 0 12 0 108.42 131.78 61.38 o 2 12 0 318.49 304.07 50.14 o 4 12 0 950.54 1046.20 51.68 o -15 1 1 451.82 446.93 43.93 o -13 1 1 1596.67 1523.58 44.38 o -11 1 1 1122.62 1049.51 37.83 o -9 1 1 882.61 832.11 35.45 o -7 1 1 1472.40 1371.20 35.04 o -5 1 1 1703.41 1714.76 40.44 o -3 1 1 3012.95 3290.92 57.42 o -1 1 1 1043.39 1215.39 41.60 o 1 1 1 3313.49 3491.57 69.93 o 3 1 1 124.44 94.33 42.40 o 5 1 1 3333.24 3441.00 48.58 o 7 1 1 2569.18 2583.18 38.69 o 9 1 1 14.06 15.53 23.89 o 11 1 1 821.62 856.90 37.25 o 13 1 1 515.26 504.27 41.63 o 15 1 1 290.82 268.92 47.11 o -16 2 1 1917.28 1995.58 55.40 o -14 2 1 2233.21 2166.33 42.60 o -12 2 1 358.29 388.13 31.72 o -10 2 1 8174.50 7644.79 115.24 o -8 2 1 4371.53 4461.78 43.01 o -6 2 1 12134.97 12542.63 180.34 o -4 2 1 14439.65 15936.70 144.87 o -2 2 1 4953.28 5216.35 66.10 o 0 2 1 58543.66 60161.46 201.81 o 2 2 1 2106.10 2239.56 52.60 o 4 2 1 4525.83 4560.80 66.33 o 6 2 1 14091.20 14761.25 261.75 o 8 2 1 390.24 378.19 34.09 o 10 2 1 1947.38 1933.08 39.80 o 12 2 1 2305.21 2344.26 43.89 o 14 2 1 438.60 442.68 43.95 o -15 3 1 1572.15 1669.24 44.59 o -13 3 1 689.48 656.46 38.07 o -11 3 1 4897.93 4882.98 44.27 o -9 3 1 1677.72 1644.71 31.22 o -7 3 1 1850.46 1683.60 32.29 o -5 3 1 21283.02 21790.06 263.78 o -3 3 1 4693.85 5123.98 53.49 o -1 3 1 10001.81 9982.22 82.48 o 1 3 1 22445.41 23725.66 191.11 o 3 3 1 35387.30 40067.66 691.69 o 5 3 1 7383.61 7227.10 95.02 o 7 3 1 3393.20 3388.84 42.28 o 9 3 1 19320.48 19291.06 160.78 o 11 3 1 3403.78 3382.14 41.87 o 13 3 1 598.98 649.70 38.18 o 15 3 1 3165.97 3534.07 94.39 o -14 4 1 55.30 27.79 46.80 o -12 4 1 4400.22 4334.71 66.93 o -10 4 1 12409.83 12444.56 65.89 o -8 4 1 1895.24 2029.36 31.93 o -6 4 1 962.60 965.95 27.33 o -4 4 1 31246.77 34641.71 516.14 o -2 4 1 10846.76 11527.60 68.25 o 0 4 1 43.33 33.76 33.97 o 4 4 1 6023.25 5786.27 56.64 o 6 4 1 2988.19 3253.83 39.46 o 8 4 1 2075.82 2115.72 37.39 o 10 4 1 1945.03 1963.13 38.62 o 12 4 1 1284.75 1362.49 48.15 o 14 4 1 17.77 42.12 39.90 o -15 5 1 144.23 149.72 50.21 o -13 5 1 3.67 -0.75 44.92 o -11 5 1 1962.17 1885.97 36.36 o -9 5 1 72.93 51.46 28.87 o -7 5 1 54.08 36.01 28.22 o -5 5 1 4371.17 4498.55 53.98 o -3 5 1 165.93 103.37 20.70 o -1 5 1 2793.01 2685.78 36.38 o 1 5 1 72.05 20.75 24.19 o 3 5 1 22918.82 24733.10 164.97 o 5 5 1 888.70 809.87 27.43 o 7 5 1 4.82 -7.41 25.59 o 9 5 1 17319.33 17596.88 170.65 o 11 5 1 164.33 193.77 40.13 o 13 5 1 368.63 397.07 43.88 o -14 6 1 131.09 101.39 46.43 o -12 6 1 322.56 304.75 33.56 o -10 6 1 17.19 8.84 30.23 o -8 6 1 559.57 558.88 33.35 o -6 6 1 184.41 164.29 29.15 o -4 6 1 12.24 29.50 30.01 o -2 6 1 1744.76 1839.39 32.85 o 0 6 1 16.78 19.68 19.25 o 2 6 1 40.72 72.81 28.02 o 4 6 1 439.81 439.12 28.29 o 6 6 1 42.06 57.43 23.61 o 8 6 1 214.28 217.81 34.76 o 10 6 1 206.94 250.07 40.44 o 12 6 1 25.11 41.04 43.09 o 14 6 1 5.94 17.35 61.17 o -13 7 1 4.15 39.05 49.44 o -11 7 1 6.56 1.33 35.79 o -9 7 1 1877.18 1766.27 36.25 o -7 7 1 54.04 50.91 30.84 o -5 7 1 773.28 727.91 26.48 o -3 7 1 698.03 730.79 25.63 o -1 7 1 172.29 172.10 25.21 o 1 7 1 3063.06 3215.55 30.61 o 3 7 1 10.50 29.77 28.07 o 5 7 1 629.19 598.90 32.88 o 7 7 1 784.46 741.60 29.46 o 9 7 1 1.00 -14.65 36.17 o 11 7 1 616.43 654.13 48.45 o 13 7 1 19.85 35.12 50.02 o -12 8 1 60.74 65.05 45.67 o -10 8 1 526.71 488.59 37.32 o -8 8 1 1075.94 1080.58 39.75 o -6 8 1 1601.40 1518.54 35.82 o -4 8 1 1089.87 1123.51 30.39 o -2 8 1 362.77 374.21 26.70 o 0 8 1 5158.71 5057.64 44.61 o 2 8 1 1739.27 1592.16 32.97 o 4 8 1 79.85 64.52 27.07 o 6 8 1 3372.94 3098.08 40.28 o 8 8 1 712.54 684.37 35.42 o 10 8 1 344.62 315.82 43.97 o 12 8 1 595.08 660.73 55.98 o -11 9 1 534.24 570.07 47.24 o -9 9 1 841.50 811.92 41.60 o -7 9 1 1168.10 1284.10 46.87 o -5 9 1 640.33 682.73 30.17 o -3 9 1 416.39 446.89 27.70 o -1 9 1 2198.10 2220.74 33.51 o 1 9 1 763.10 705.78 30.73 o 3 9 1 62.88 67.93 27.74 o 5 9 1 2029.57 1890.19 37.51 o 7 9 1 1134.96 1194.78 42.59 o 9 9 1 151.53 137.34 39.52 o 11 9 1 270.40 258.84 50.48 o -10 10 1 716.75 730.10 51.40 o -8 10 1 1043.72 1065.54 45.18 o -6 10 1 3117.61 2916.63 43.54 o -4 10 1 287.05 333.10 36.52 o -2 10 1 879.55 942.40 41.46 o 0 10 1 6539.58 6584.19 69.03 o 2 10 1 153.11 152.88 39.45 o 4 10 1 509.15 532.73 36.95 o 6 10 1 2487.09 2395.16 48.43 o 8 10 1 470.25 427.44 43.60 o -7 11 1 516.88 590.82 47.35 o -5 11 1 100.81 118.05 46.55 o -3 11 1 189.18 249.85 46.17 o -1 11 1 317.60 310.25 36.24 o 1 11 1 1092.06 1109.42 38.60 o 3 11 1 1004.33 1090.46 45.13 o 5 11 1 302.85 320.06 37.73 o 7 11 1 772.14 825.97 56.36 o -6 12 1 6.76 20.31 48.93 o -4 12 1 537.30 679.47 44.41 o -2 12 1 109.52 158.97 42.73 o 0 12 1 4.94 39.12 56.03 o 2 12 1 177.10 210.90 50.10 o 4 12 1 48.73 47.71 54.17 o -16 0 2 1565.10 1533.20 76.34 o -14 0 2 4720.04 4519.46 75.01 o -12 0 2 52.10 56.35 52.84 o -10 0 2 271.67 278.29 45.67 o -8 0 2 13970.55 14119.78 256.93 o -6 0 2 12245.53 12601.40 98.26 o -4 0 2 2181.32 2564.90 67.73 o -2 0 2 15102.73 16289.58 268.12 o 0 0 2 17378.20 17800.29 142.55 o 2 0 2 9978.67 10899.99 206.72 o 4 0 2 141.29 86.39 48.78 o 6 0 2 9078.34 8897.60 196.84 o 8 0 2 8587.25 8899.87 93.59 o 10 0 2 77.39 65.48 44.63 o 12 0 2 8188.46 8370.94 189.59 o 14 0 2 692.57 799.57 64.98 o -15 1 2 1087.14 1181.49 49.54 o -13 1 2 5712.28 5646.66 51.11 o -11 1 2 31.60 22.14 27.62 o -9 1 2 8726.74 8540.62 53.78 o -7 1 2 6619.04 6363.68 58.26 o -5 1 2 119.77 69.65 28.78 o -3 1 2 9626.38 11222.28 96.18 o -1 1 2 7270.07 7770.23 95.48 o 1 1 2 8894.01 8673.70 110.54 o 3 1 2 196.44 267.45 42.28 o 5 1 2 5834.15 5843.09 63.33 o 7 1 2 6795.16 7183.68 92.95 o 9 1 2 343.12 336.76 32.81 o 11 1 2 61.46 112.54 31.00 o 13 1 2 1941.57 1940.72 44.19 o 15 1 2 854.79 875.16 63.63 o -16 2 2 840.20 849.64 56.37 o -14 2 2 682.11 681.38 37.69 o -12 2 2 141.96 148.81 28.60 o -10 2 2 2245.96 2087.60 31.02 o -8 2 2 4825.05 5056.25 43.92 o -6 2 2 166.70 93.40 23.28 o -4 2 2 3697.36 4087.16 49.06 o -2 2 2 9941.46 11349.31 79.68 o 0 2 2 603.77 666.40 40.13 o 2 2 2 3172.26 3579.84 58.39 o 4 2 2 164.40 107.47 29.10 o 6 2 2 2759.13 2727.79 43.89 o 8 2 2 1072.30 1042.67 34.58 o 10 2 2 24.29 41.38 31.05 o 12 2 2 1062.49 1109.85 40.66 o 14 2 2 155.35 172.16 52.44 o -15 3 2 1.02 10.12 42.49 o -13 3 2 4.85 4.78 33.09 o -11 3 2 8.18 4.94 30.53 o -9 3 2 175.86 200.59 26.59 o -7 3 2 62.11 50.09 20.78 o -5 3 2 84.23 33.36 27.94 o -3 3 2 203.79 204.10 32.33 o -1 3 2 7.76 6.42 31.16 o 1 3 2 54.86 86.00 36.58 o 3 3 2 3028.62 3350.40 47.31 o 5 3 2 158.77 173.12 24.46 o 7 3 2 123.42 98.32 26.86 o 9 3 2 1835.49 1706.34 33.98 o 11 3 2 0.91 8.92 32.52 o 13 3 2 199.22 209.45 42.73 o 15 3 2 146.08 156.89 70.18 o -16 4 2 279.92 305.27 50.97 o -14 4 2 69.76 29.08 39.82 o -12 4 2 277.92 275.01 31.57 o -10 4 2 1779.94 1791.87 39.74 o -8 4 2 2.74 5.74 24.00 o -6 4 2 552.05 550.78 23.72 o -4 4 2 2552.98 2759.90 37.60 o -2 4 2 78.24 27.12 22.75 o 0 4 2 188.48 122.99 27.66 o 2 4 2 466.74 399.85 22.86 o 4 4 2 676.75 650.97 27.78 o 6 4 2 20.74 26.04 24.79 o 8 4 2 30.60 35.09 25.46 o 10 4 2 146.54 175.96 28.94 o 12 4 2 54.18 61.51 39.08 o 14 4 2 1.03 23.85 49.29 o -15 5 2 148.57 160.92 50.13 o -13 5 2 175.96 150.61 35.99 o -11 5 2 1645.38 1608.26 33.66 o -9 5 2 6.38 1.05 24.94 o -7 5 2 234.81 218.33 25.01 o -5 5 2 4819.21 5023.32 47.99 o -3 5 2 534.16 410.56 25.34 o -1 5 2 87.69 35.45 24.04 o 1 5 2 2600.74 2457.76 36.80 o 3 5 2 9405.54 9621.08 57.47 o 5 5 2 609.86 576.16 34.89 o 7 5 2 179.90 158.25 28.69 o 9 5 2 5741.49 5817.93 106.68 o 11 5 2 1119.80 1107.60 40.32 o 13 5 2 28.81 -0.36 47.32 o -14 6 2 258.10 241.41 49.70 o -12 6 2 1342.98 1286.28 39.50 o -10 6 2 5928.39 5778.14 116.67 o -8 6 2 959.59 995.55 33.00 o -6 6 2 2381.94 2295.54 32.42 o -4 6 2 8812.34 9759.71 72.32 o -2 6 2 1819.51 1842.48 34.52 o 0 6 2 3536.83 3515.12 42.08 o 2 6 2 1551.44 1252.38 32.59 o 4 6 2 2887.10 2831.97 39.26 o 6 6 2 1885.48 1722.15 34.49 o 8 6 2 44.47 62.16 37.59 o 10 6 2 2060.15 2065.33 46.06 o 12 6 2 256.25 278.71 43.11 o -13 7 2 669.31 726.99 47.95 o -11 7 2 3585.21 3570.39 53.41 o -9 7 2 234.14 241.88 30.70 o -7 7 2 2593.89 2562.52 34.94 o -5 7 2 3190.53 3418.74 55.57 o -3 7 2 227.13 195.85 26.71 o -1 7 2 8597.85 8525.33 104.50 o 1 7 2 499.85 449.71 30.44 o 3 7 2 1415.43 1432.31 31.26 o 5 7 2 4505.75 4066.48 45.94 o 7 7 2 370.29 375.76 34.74 o 9 7 2 2178.80 2110.08 43.41 o 11 7 2 178.29 155.64 52.55 o -12 8 2 12.59 -7.20 46.09 o -10 8 2 47.15 40.96 33.22 o -8 8 2 271.06 270.38 30.95 o -6 8 2 4315.39 3903.85 49.96 o -4 8 2 186.39 161.92 27.48 o -2 8 2 844.69 858.74 26.05 o 0 8 2 5531.55 5710.67 66.39 o 2 8 2 45.64 19.00 26.02 o 4 8 2 1796.15 1848.14 36.61 o 6 8 2 1669.17 1622.95 38.38 o 8 8 2 465.28 488.95 32.68 o 10 8 2 1485.76 1504.95 50.84 o 12 8 2 1012.90 1127.27 59.78 o -11 9 2 144.21 141.21 43.48 o -9 9 2 106.44 99.54 37.07 o -7 9 2 333.10 359.69 40.27 o -5 9 2 189.15 189.43 37.18 o -3 9 2 12.71 18.26 36.92 o -1 9 2 1384.40 1456.61 35.54 o 1 9 2 166.63 157.59 30.96 o 3 9 2 298.26 311.40 28.64 o 5 9 2 2001.59 1851.68 41.98 o 7 9 2 2.47 12.85 43.44 o 9 9 2 88.62 93.62 42.88 o -10 10 2 39.49 27.69 46.50 o -8 10 2 98.74 123.14 37.22 o -6 10 2 169.46 152.76 31.13 o -4 10 2 358.36 313.70 39.84 o -2 10 2 217.75 211.16 39.93 o 0 10 2 2.15 34.58 33.45 o 2 10 2 219.73 218.10 33.46 o 4 10 2 35.76 13.66 38.96 o 6 10 2 53.51 26.30 42.72 o 8 10 2 1.25 -23.44 54.32 o -9 11 2 105.80 145.92 52.51 o -7 11 2 446.57 525.14 46.87 o -5 11 2 97.47 93.39 42.82 o -3 11 2 301.67 325.81 37.44 o -1 11 2 726.49 717.68 33.14 o 1 11 2 38.83 28.26 44.32 o 3 11 2 405.92 415.68 37.60 o 5 11 2 191.89 204.15 43.03 o 7 11 2 242.05 218.82 41.28 o -6 12 2 542.45 580.17 56.66 o -4 12 2 828.52 938.96 48.33 o -2 12 2 376.63 411.25 50.13 o 0 12 2 440.15 527.48 49.52 o 2 12 2 92.76 112.13 45.86 o 4 12 2 759.83 826.49 62.62 o -17 1 3 96.60 134.76 53.22 o -15 1 3 98.48 157.94 46.38 o -13 1 3 743.06 786.49 32.88 o -11 1 3 49.58 45.04 24.99 o -9 1 3 1221.78 1264.78 30.35 o -7 1 3 3326.93 3514.61 44.28 o -5 1 3 300.99 349.57 32.57 o -3 1 3 453.94 450.29 35.45 o -1 1 3 14088.22 16490.44 112.01 o 1 1 3 1133.48 997.66 71.90 o 3 1 3 132.67 167.52 49.80 o 5 1 3 3363.28 3515.30 81.25 o 7 1 3 1145.50 1199.40 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