#------------------------------------------------------------------------------ #$Date: 2009-05-05 17:46:52 +0300 (Tue, 05 May 2009) $ #$Revision: 697 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2219016.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_2219016_Fobs loop_ _publ_author_name 'Zhang, Bing-Yu' 'Nie, Jing-Jing' 'Xu, Duan-Jun' _publ_section_title ; Triaqua(3-carboxy-5-sulfonatobenzoato-\kO^1^)(1,10-phenanthroline-\k^2^N,N')cobalt(II) monohydrate ; _journal_coeditor_code HB2753 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m986 _journal_volume 64 _journal_year 2008 _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 109.645 _cell_angle_gamma 90.000 _cell_length_a 10.9968 _cell_length_b 13.9358 _cell_length_c 15.8695 _exptl_crystal_F_000 1140.00 _reflns_d_resolution_high 0.8108 _[local]_cod_data_source_file hb2753Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P1 in P2(1)/n' _shelx_refln_list_code 4 _shelx_F_calc_maximum 504.39 _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 10447.91 9832.43 148.59 o 4 0 0 2997.04 3003.27 57.49 o 6 0 0 969.93 1064.51 26.01 o 8 0 0 4851.50 4599.43 109.34 o 10 0 0 1243.47 1291.11 58.25 o 12 0 0 7.12 0.00 21.25 o 1 1 0 3240.48 3152.53 35.68 o 2 1 0 434.31 408.27 13.19 o 3 1 0 9710.00 9887.09 118.46 o 4 1 0 15305.83 15281.38 180.48 o 5 1 0 3281.85 3164.26 67.35 o 6 1 0 402.49 397.85 11.87 o 7 1 0 1016.06 936.41 26.20 o 8 1 0 210.19 200.43 14.82 o 9 1 0 1.63 0.00 8.52 o 10 1 0 1260.46 1258.64 35.55 o 11 1 0 902.22 955.61 39.32 o 12 1 0 228.91 259.04 26.06 o 0 2 0 1623.84 1900.52 39.11 o 1 2 0 20930.35 22065.81 248.66 o 2 2 0 1874.39 1910.29 26.13 o 3 2 0 23.10 20.06 3.94 o 4 2 0 1004.38 1078.17 20.50 o 5 2 0 5260.21 5716.01 59.68 o 6 2 0 392.46 401.45 12.42 o 7 2 0 1113.91 979.37 24.42 o 8 2 0 1693.29 1414.81 62.15 o 9 2 0 227.75 231.09 19.73 o 10 2 0 81.60 63.46 14.92 o 11 2 0 393.92 412.09 38.03 o 12 2 0 133.82 143.02 39.47 o 1 3 0 17446.52 19480.64 203.95 o 2 3 0 1067.38 1070.71 18.00 o 3 3 0 17.90 3.28 3.46 o 4 3 0 8634.63 8403.88 90.99 o 5 3 0 3373.46 3389.10 40.59 o 6 3 0 49.28 54.54 6.35 o 7 3 0 69.95 53.32 9.40 o 8 3 0 535.20 512.49 24.87 o 9 3 0 2328.75 2235.05 55.31 o 10 3 0 635.74 654.64 35.72 o 11 3 0 221.05 180.41 21.88 o 12 3 0 530.34 630.48 56.43 o 0 4 0 254404.36 249711.75 3577.39 o 1 4 0 134.14 126.15 7.65 o 2 4 0 5110.63 5436.52 73.23 o 3 4 0 477.04 486.31 21.87 o 4 4 0 1068.25 1049.98 18.22 o 5 4 0 84.52 66.12 7.27 o 6 4 0 413.43 412.31 13.81 o 7 4 0 85.28 84.90 12.21 o 8 4 0 739.39 809.76 31.01 o 9 4 0 0.68 6.87 11.12 o 10 4 0 126.95 100.29 17.51 o 11 4 0 0.76 13.67 16.52 o 12 4 0 249.84 248.60 33.80 o 1 5 0 2532.93 2780.06 39.02 o 2 5 0 1161.29 1086.68 24.93 o 3 5 0 1325.27 1189.98 34.04 o 4 5 0 6723.14 6622.65 67.88 o 5 5 0 310.91 346.38 13.81 o 6 5 0 1779.31 1721.52 32.11 o 7 5 0 1381.43 1285.99 31.40 o 8 5 0 1471.46 1446.81 39.61 o 9 5 0 30.84 15.74 11.93 o 10 5 0 1136.12 1154.76 42.02 o 11 5 0 14.67 14.12 15.54 o 12 5 0 74.57 40.44 30.79 o 0 6 0 1487.79 1678.95 41.16 o 1 6 0 10385.30 10522.89 131.49 o 2 6 0 3396.27 3103.39 46.87 o 3 6 0 68.41 50.65 6.74 o 4 6 0 33.20 45.53 7.22 o 5 6 0 4980.40 4968.63 62.19 o 6 6 0 627.10 588.45 23.51 o 7 6 0 440.97 380.41 19.89 o 8 6 0 389.47 408.81 31.63 o 9 6 0 60.90 78.82 15.68 o 10 6 0 446.89 407.79 28.66 o 11 6 0 322.53 304.83 27.62 o 1 7 0 8467.39 8973.74 92.09 o 2 7 0 119.55 90.63 9.53 o 3 7 0 2699.46 2800.60 47.46 o 4 7 0 2321.63 2367.12 46.17 o 5 7 0 4138.61 4046.48 60.23 o 6 7 0 0.05 0.00 7.84 o 7 7 0 20.75 16.63 10.02 o 8 7 0 239.08 225.23 20.67 o 9 7 0 2748.18 2772.44 61.81 o 10 7 0 83.08 83.52 19.01 o 11 7 0 77.04 61.01 26.18 o 0 8 0 11115.00 11979.15 170.35 o 1 8 0 581.76 559.99 16.17 o 2 8 0 3828.37 3866.68 50.96 o 3 8 0 697.30 741.46 20.49 o 4 8 0 5.33 0.61 6.61 o 5 8 0 789.56 785.48 23.43 o 6 8 0 459.69 425.69 21.26 o 7 8 0 12.60 21.47 12.63 o 8 8 0 52.32 30.48 13.36 o 9 8 0 220.38 184.81 24.15 o 10 8 0 122.05 128.86 21.14 o 11 8 0 89.65 53.79 27.18 o 1 9 0 626.93 627.73 20.49 o 2 9 0 1520.27 1656.93 31.08 o 3 9 0 12.76 12.72 7.27 o 4 9 0 1396.79 1427.38 31.24 o 5 9 0 145.87 159.14 13.65 o 6 9 0 402.17 421.42 22.18 o 7 9 0 44.07 37.11 12.63 o 8 9 0 1829.48 1875.89 59.21 o 9 9 0 69.88 72.57 18.76 o 10 9 0 334.98 321.98 29.30 o 0 10 0 1113.09 1225.98 45.65 o 1 10 0 56.04 62.98 9.93 o 2 10 0 25.45 15.77 7.84 o 3 10 0 477.34 490.55 19.80 o 4 10 0 162.59 165.41 13.87 o 5 10 0 1238.49 1247.14 33.96 o 6 10 0 225.58 255.39 23.91 o 7 10 0 10.71 1.10 11.61 o 8 10 0 198.45 212.74 23.60 o 9 10 0 39.87 43.29 18.27 o 10 10 0 0.92 0.00 23.50 o 1 11 0 83.78 106.61 14.24 o 2 11 0 487.74 540.99 21.13 o 3 11 0 742.91 755.23 32.60 o 4 11 0 124.01 129.63 13.88 o 5 11 0 784.13 732.74 26.27 o 6 11 0 36.23 45.88 13.60 o 7 11 0 222.70 257.75 22.03 o 8 11 0 17.58 5.70 15.42 o 9 11 0 724.25 708.29 42.37 o 0 12 0 17.20 10.89 16.21 o 1 12 0 775.40 836.77 41.47 o 2 12 0 182.59 188.36 17.89 o 3 12 0 286.01 315.78 18.93 o 4 12 0 3.29 0.00 9.90 o 5 12 0 15.14 5.97 12.24 o 6 12 0 47.85 43.81 14.48 o 7 12 0 916.34 902.23 39.72 o 8 12 0 2.01 7.53 16.94 o 9 12 0 16.35 15.85 26.73 o 1 13 0 0.03 5.71 11.49 o 2 13 0 471.06 526.87 27.54 o 3 13 0 47.50 14.78 12.64 o 4 13 0 2628.09 2848.27 56.52 o 5 13 0 175.38 147.32 19.57 o 6 13 0 73.48 66.64 16.34 o 7 13 0 13.79 0.00 14.67 o 8 13 0 356.52 350.43 42.40 o 0 14 0 1031.01 1046.22 53.49 o 1 14 0 76.68 50.17 14.59 o 2 14 0 50.64 30.04 14.41 o 3 14 0 1.79 15.02 13.78 o 4 14 0 10.23 11.76 15.19 o 5 14 0 1.31 5.28 16.13 o 6 14 0 325.99 309.21 27.83 o 7 14 0 86.05 80.54 23.24 o 1 15 0 37.27 9.46 14.44 o 2 15 0 3.20 0.00 14.18 o 3 15 0 320.15 305.93 26.15 o 4 15 0 1.66 11.56 15.57 o 5 15 0 149.83 131.98 24.34 o 6 15 0 5.09 0.00 27.42 o 0 16 0 40.68 32.12 23.89 o 1 16 0 87.37 69.94 18.71 o 2 16 0 1.40 0.00 15.10 o 3 16 0 0.91 15.34 19.35 o 4 16 0 22.06 29.40 25.47 o 1 17 0 34.83 38.65 30.88 o -11 0 1 199.30 198.65 36.36 o -9 0 1 917.93 969.53 41.32 o -7 0 1 295.68 350.79 28.30 o -5 0 1 2074.01 1989.53 40.40 o -3 0 1 8056.47 7908.31 125.41 o -1 0 1 1961.07 2448.69 49.84 o 1 0 1 20.59 28.05 5.32 o 3 0 1 2087.93 2225.37 66.58 o 5 0 1 27048.64 27017.78 355.28 o 7 0 1 235.72 254.60 26.95 o 9 0 1 1702.72 1687.56 67.80 o 11 0 1 1005.27 970.53 70.03 o -12 1 1 23.64 6.17 15.29 o -11 1 1 374.15 368.05 27.08 o -10 1 1 238.26 191.28 16.98 o -9 1 1 2374.48 2349.50 44.18 o -8 1 1 3442.55 3459.56 52.88 o -7 1 1 1015.80 1055.59 22.56 o -6 1 1 8334.69 7572.05 85.97 o -5 1 1 19246.12 19853.97 196.59 o -4 1 1 1513.49 1852.58 31.73 o -3 1 1 2523.29 2696.07 35.83 o -2 1 1 0.92 6.72 2.64 o -1 1 1 1924.10 1744.49 21.56 o 0 1 1 5593.35 5414.11 108.89 o 1 1 1 33901.00 34514.98 384.05 o 2 1 1 29573.06 30200.31 340.26 o 3 1 1 566.96 521.55 26.77 o 4 1 1 62.32 55.57 6.59 o 5 1 1 278.57 253.62 10.73 o 6 1 1 913.56 997.66 25.85 o 7 1 1 678.50 741.76 24.72 o 8 1 1 1680.67 1599.30 34.54 o 9 1 1 1661.02 1686.11 38.72 o 10 1 1 753.56 736.28 31.06 o 11 1 1 1.36 0.00 13.73 o 12 1 1 268.54 259.62 37.92 o -12 2 1 251.43 273.91 29.00 o -11 2 1 28.74 39.45 15.07 o -10 2 1 3522.40 3382.96 67.65 o -9 2 1 0.94 0.00 8.92 o -8 2 1 355.22 334.71 18.59 o -7 2 1 891.39 854.29 20.84 o -6 2 1 1425.62 1461.13 24.17 o -5 2 1 16.10 4.08 4.08 o -4 2 1 1664.77 1722.12 30.32 o -3 2 1 2034.10 1900.11 28.04 o -2 2 1 9618.96 9828.68 106.37 o -1 2 1 652.11 575.03 10.37 o 0 2 1 2865.79 2991.74 38.86 o 1 2 1 2281.57 2412.34 51.55 o 2 2 1 6794.17 6732.54 75.97 o 3 2 1 3162.74 3196.11 47.45 o 4 2 1 46.14 32.94 5.03 o 5 2 1 64.15 52.10 7.90 o 6 2 1 8992.21 8470.05 106.35 o 7 2 1 49.00 48.53 8.84 o 8 2 1 1424.92 1275.85 44.56 o 9 2 1 432.60 421.85 25.32 o 10 2 1 413.57 386.56 26.26 o 11 2 1 66.35 48.03 16.88 o 12 2 1 199.45 195.87 37.08 o -12 3 1 239.64 242.46 25.43 o -11 3 1 165.87 141.90 19.25 o -10 3 1 1062.87 1049.02 38.70 o -9 3 1 1573.52 1579.37 43.11 o -8 3 1 187.59 178.47 19.52 o -7 3 1 1578.11 1523.46 41.60 o -6 3 1 829.20 761.89 17.60 o -5 3 1 3549.72 3619.97 42.54 o -4 3 1 5098.22 4843.40 61.78 o -3 3 1 697.84 753.40 15.73 o -2 3 1 3146.98 3163.09 45.69 o -1 3 1 154.64 170.79 6.26 o 0 3 1 3967.30 4360.75 51.40 o 1 3 1 7194.41 7575.19 92.75 o 2 3 1 100.98 107.00 6.19 o 3 3 1 78.78 66.15 6.88 o 4 3 1 1071.24 982.96 19.16 o 5 3 1 23.29 30.07 6.11 o 6 3 1 513.95 455.39 16.18 o 7 3 1 46.25 44.26 9.60 o 8 3 1 854.38 865.62 38.69 o 9 3 1 2353.49 2271.83 52.77 o 10 3 1 632.80 658.70 36.37 o 11 3 1 4.82 10.80 14.96 o 12 3 1 6.64 7.24 21.47 o -12 4 1 296.84 322.86 46.79 o -11 4 1 71.00 67.51 21.60 o -10 4 1 13.55 9.88 11.93 o -9 4 1 245.74 279.01 21.68 o -8 4 1 832.18 834.09 30.64 o -7 4 1 1678.91 1708.85 35.19 o -6 4 1 2.31 0.00 4.86 o -5 4 1 0.17 0.54 4.37 o -4 4 1 1009.95 960.58 17.22 o -3 4 1 76.23 66.88 7.33 o -2 4 1 498.65 420.37 24.57 o -1 4 1 24.78 65.83 8.61 o 0 4 1 68204.74 70802.29 718.50 o 1 4 1 73.78 65.73 5.37 o 2 4 1 930.15 945.63 18.32 o 3 4 1 3382.55 3415.97 46.60 o 4 4 1 2016.97 2168.63 29.42 o 5 4 1 4409.07 4275.68 49.49 o 6 4 1 170.04 159.79 11.28 o 7 4 1 826.34 873.02 41.92 o 8 4 1 658.44 661.57 28.91 o 9 4 1 1041.30 1041.31 58.78 o 10 4 1 612.16 605.81 46.12 o 11 4 1 1581.08 1650.56 84.30 o 12 4 1 5.45 32.99 26.73 o -12 5 1 3.87 13.00 23.76 o -11 5 1 895.98 935.26 41.28 o -10 5 1 173.38 163.84 19.75 o -9 5 1 84.74 62.07 14.17 o -8 5 1 3271.93 3245.60 61.89 o -7 5 1 574.17 543.72 21.66 o -6 5 1 31.27 31.93 7.15 o -5 5 1 11525.60 11544.23 118.16 o -4 5 1 1699.07 1738.11 25.02 o -3 5 1 2003.10 1868.09 32.82 o -2 5 1 122.40 130.92 9.86 o -1 5 1 1651.38 2085.87 31.60 o 0 5 1 6731.29 7517.62 87.86 o 1 5 1 9052.90 9602.76 119.24 o 2 5 1 6829.06 6589.50 87.09 o 3 5 1 3437.98 3226.74 38.15 o 4 5 1 207.39 245.67 12.90 o 5 5 1 7.23 4.32 5.25 o 6 5 1 339.45 329.63 20.46 o 7 5 1 787.24 714.74 50.37 o 8 5 1 426.77 435.03 24.74 o 9 5 1 563.85 589.24 48.89 o 10 5 1 1.55 18.54 13.38 o 11 5 1 350.35 392.97 30.27 o -12 6 1 4.79 30.67 51.67 o -11 6 1 118.03 121.95 20.91 o -10 6 1 573.32 544.87 31.16 o -9 6 1 934.60 959.51 36.61 o -8 6 1 1946.24 1926.54 68.51 o -7 6 1 245.36 254.85 26.61 o -6 6 1 1692.53 1712.74 32.17 o -5 6 1 2.59 0.00 5.74 o -4 6 1 1759.09 1764.11 30.09 o -3 6 1 112.89 106.53 14.64 o -2 6 1 8768.07 8941.46 97.98 o -1 6 1 4579.88 4605.70 55.65 o 0 6 1 7109.60 6939.38 84.34 o 1 6 1 3947.90 3959.09 49.64 o 2 6 1 8.13 3.66 3.99 o 3 6 1 27.51 21.95 4.63 o 4 6 1 1364.49 1405.03 26.70 o 5 6 1 1144.04 1190.17 25.56 o 6 6 1 3772.78 3755.41 58.35 o 7 6 1 851.70 791.39 34.24 o 8 6 1 35.08 19.29 13.15 o 9 6 1 303.36 261.15 24.31 o 10 6 1 882.17 851.90 38.24 o 11 6 1 25.84 13.79 18.71 o -11 7 1 225.66 278.01 26.26 o -10 7 1 639.87 657.97 50.32 o -9 7 1 140.72 128.51 17.81 o -8 7 1 275.79 267.79 22.64 o -7 7 1 202.24 181.47 16.24 o -6 7 1 1019.91 938.77 24.97 o -5 7 1 179.50 187.76 12.44 o -4 7 1 6923.90 6805.16 78.43 o -3 7 1 176.11 190.20 13.83 o -2 7 1 127.38 114.46 9.49 o -1 7 1 1806.92 1879.65 28.79 o 0 7 1 9634.18 9697.82 104.95 o 1 7 1 1007.22 982.83 19.58 o 2 7 1 3860.61 3720.38 43.95 o 3 7 1 463.99 483.07 17.80 o 4 7 1 2069.66 2016.15 34.58 o 5 7 1 10.53 14.37 7.54 o 6 7 1 1024.68 1005.56 32.66 o 7 7 1 193.92 171.04 17.74 o 8 7 1 303.25 269.24 22.22 o 9 7 1 466.19 443.40 30.26 o 10 7 1 316.08 357.22 28.48 o 11 7 1 3.16 0.00 24.16 o -11 8 1 50.46 28.91 25.23 o -10 8 1 26.76 23.07 15.58 o -9 8 1 391.46 383.02 40.76 o -8 8 1 617.46 633.47 30.57 o -7 8 1 2742.94 2807.69 52.70 o -6 8 1 470.52 478.11 19.88 o -5 8 1 99.31 100.23 10.91 o -4 8 1 292.83 327.25 17.63 o -3 8 1 1742.66 1716.12 31.22 o -2 8 1 4.02 7.59 5.76 o -1 8 1 5084.19 5074.59 60.00 o 0 8 1 34274.57 36013.52 326.72 o 1 8 1 3.03 0.00 5.20 o 2 8 1 0.08 0.78 5.85 o 3 8 1 1089.39 1106.37 28.87 o 4 8 1 2891.29 2938.03 49.32 o 5 8 1 744.25 786.86 25.86 o 6 8 1 66.13 68.61 13.24 o 7 8 1 1570.26 1552.30 58.98 o 8 8 1 34.74 45.79 15.00 o 9 8 1 39.09 30.20 25.23 o 10 8 1 637.92 613.57 35.12 o 11 8 1 603.62 608.11 52.40 o -11 9 1 548.24 488.92 47.93 o -10 9 1 4.79 0.00 15.17 o -9 9 1 11.12 4.85 14.73 o -8 9 1 4.90 0.00 12.78 o -7 9 1 85.28 106.14 14.83 o -6 9 1 187.22 166.77 13.94 o -5 9 1 1513.57 1542.80 32.73 o -4 9 1 565.13 520.59 19.41 o -3 9 1 981.16 934.78 23.83 o -2 9 1 300.03 327.17 20.54 o -1 9 1 160.74 189.79 12.95 o 0 9 1 2206.30 2244.13 35.42 o 1 9 1 709.75 793.89 23.02 o 2 9 1 252.27 264.68 14.33 o 3 9 1 1681.03 1673.36 32.47 o 4 9 1 2112.77 2109.24 41.44 o 5 9 1 13.68 0.40 8.99 o 6 9 1 42.25 36.10 11.59 o 7 9 1 564.46 582.28 32.34 o 8 9 1 97.31 119.78 19.48 o 9 9 1 177.67 156.98 22.16 o 10 9 1 2.90 0.00 19.97 o -10 10 1 21.17 29.60 25.68 o -9 10 1 558.81 595.12 34.68 o -8 10 1 1442.87 1522.96 70.44 o -7 10 1 30.39 26.73 12.27 o -6 10 1 259.00 289.72 23.92 o -5 10 1 618.46 589.66 24.82 o -4 10 1 934.85 957.55 29.08 o -3 10 1 291.44 297.83 16.38 o -2 10 1 4.77 7.28 7.50 o -1 10 1 586.72 575.97 31.19 o 0 10 1 1926.14 1862.44 48.06 o 1 10 1 65.72 77.83 10.28 o 2 10 1 460.83 503.12 19.97 o 3 10 1 210.21 210.11 14.68 o 4 10 1 396.77 422.08 19.59 o 5 10 1 1546.92 1657.59 38.93 o 6 10 1 329.02 307.03 20.66 o 7 10 1 12.87 20.12 12.82 o 8 10 1 1080.18 1102.92 42.72 o 9 10 1 420.99 451.75 47.10 o 10 10 1 691.71 646.83 54.59 o -10 11 1 146.20 131.68 34.38 o -9 11 1 47.54 56.18 19.80 o -8 11 1 126.26 63.03 18.77 o -7 11 1 139.70 172.50 19.40 o -6 11 1 467.35 435.96 24.38 o -5 11 1 269.51 268.00 18.23 o -4 11 1 160.25 174.95 15.16 o -3 11 1 92.58 79.86 11.69 o -2 11 1 68.28 65.47 11.43 o -1 11 1 2673.74 2718.35 52.68 o 0 11 1 1571.73 1573.04 38.75 o 1 11 1 459.31 497.66 23.55 o 2 11 1 1433.41 1392.53 31.49 o 3 11 1 164.39 173.69 14.47 o 4 11 1 89.68 95.73 12.97 o 5 11 1 19.66 9.99 10.89 o 6 11 1 113.30 112.28 15.60 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