#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2212914.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_2212914_Fobs loop_ _publ_author_name 'Li, Wei-Hua' 'Liu, Fa-Qian' 'Pang, Xue-Hui' 'Hou, Bao-Rong' _publ_section_title ; Triaqua(benzene-1,2-dicarboxylato-\kO)(1,10-phenanthroline-\k^2^N,N')zinc(II) monohydrate ; _journal_coeditor_code HG2191 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1114 _journal_page_last m1115 _journal_volume 63 _journal_year 2007 _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 97.395 _cell_angle_gamma 90.000 _cell_length_a 7.5429 _cell_length_b 13.6536 _cell_length_c 20.1862 _exptl_crystal_F_000 992.00 _reflns_d_resolution_high 0.7986 _[local]_cod_data_source_file hg2191Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 61119B in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 373.84 _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 42532.71 45305.84 608.46 o 4 0 0 8606.45 9181.71 152.75 o 6 0 0 75.58 41.76 21.84 o 8 0 0 93.35 100.78 35.52 o 1 1 0 508.40 537.28 13.49 o 2 1 0 1601.21 1600.63 24.97 o 3 1 0 1769.41 1944.23 52.12 o 4 1 0 5316.73 5133.72 140.44 o 5 1 0 5.93 -8.14 11.87 o 6 1 0 2017.08 2046.16 45.96 o 7 1 0 29.58 27.46 23.49 o 8 1 0 395.40 479.15 85.71 o 9 1 0 49.77 43.24 55.34 o 0 2 0 41.13 130.02 9.10 o 1 2 0 3118.70 4342.17 94.81 o 2 2 0 51.74 14.57 5.00 o 3 2 0 6017.60 6282.65 75.35 o 4 2 0 880.68 799.94 23.47 o 5 2 0 61.13 39.50 12.12 o 6 2 0 146.84 115.24 18.60 o 7 2 0 6.88 1.90 18.04 o 8 2 0 22.44 14.31 25.67 o 9 2 0 4.68 86.77 53.34 o 1 3 0 589.67 598.16 15.42 o 2 3 0 2137.93 2607.52 36.61 o 3 3 0 6097.04 6781.81 93.63 o 4 3 0 770.26 810.24 23.76 o 5 3 0 110.26 86.36 14.14 o 6 3 0 242.91 198.67 20.07 o 7 3 0 952.87 930.38 45.64 o 8 3 0 252.97 317.83 45.55 o 9 3 0 124.81 253.06 65.01 o 0 4 0 6984.58 8310.81 172.26 o 1 4 0 810.49 494.14 15.76 o 2 4 0 745.07 1002.78 28.31 o 3 4 0 1367.28 1173.65 21.33 o 4 4 0 267.00 332.98 17.51 o 5 4 0 1461.35 1517.49 36.10 o 6 4 0 53.43 27.91 15.81 o 7 4 0 0.37 26.78 22.97 o 8 4 0 26.11 35.66 35.03 o 9 4 0 5.61 68.14 54.20 o 1 5 0 1973.15 1997.92 36.64 o 2 5 0 118.38 143.31 14.77 o 3 5 0 172.12 76.04 9.14 o 4 5 0 716.11 752.60 24.34 o 5 5 0 3167.58 3213.42 55.79 o 6 5 0 92.14 71.65 17.54 o 7 5 0 3306.41 3192.66 129.59 o 8 5 0 59.92 95.87 37.39 o 0 6 0 2287.95 3136.90 86.63 o 1 6 0 6129.76 5700.63 129.45 o 2 6 0 434.41 448.63 35.41 o 3 6 0 1824.43 1698.57 49.22 o 4 6 0 74.34 115.73 24.90 o 5 6 0 699.69 683.72 26.98 o 6 6 0 44.04 25.56 20.21 o 7 6 0 119.51 96.72 38.48 o 8 6 0 36.75 60.18 47.94 o 1 7 0 305.72 355.21 19.68 o 2 7 0 275.85 276.66 19.01 o 3 7 0 839.87 774.40 22.47 o 4 7 0 1344.64 1169.55 42.54 o 5 7 0 661.18 650.67 40.79 o 6 7 0 66.68 8.88 26.35 o 7 7 0 145.88 191.30 37.88 o 8 7 0 165.27 272.73 86.99 o 0 8 0 15489.58 14479.25 225.55 o 1 8 0 26.53 54.24 10.47 o 2 8 0 1939.75 1646.46 63.28 o 3 8 0 1090.61 1031.78 27.35 o 4 8 0 2831.48 2676.67 77.60 o 5 8 0 78.45 71.32 24.47 o 6 8 0 6.49 -6.42 25.78 o 7 8 0 1.09 30.07 36.91 o 8 8 0 0.43 -40.05 70.27 o 1 9 0 0.14 1.53 15.90 o 2 9 0 2749.59 2677.70 69.34 o 3 9 0 0.37 0.49 14.97 o 4 9 0 2267.30 2146.57 71.92 o 5 9 0 204.73 159.87 66.29 o 6 9 0 1269.56 1279.02 82.36 o 7 9 0 22.61 75.25 36.15 o 0 10 0 22654.93 21744.76 331.53 o 1 10 0 4415.40 4367.96 79.05 o 2 10 0 5706.53 5568.61 303.51 o 3 10 0 646.36 678.62 41.15 o 4 10 0 1340.04 1300.48 57.22 o 5 10 0 35.93 27.55 27.77 o 6 10 0 150.61 175.69 36.05 o 7 10 0 45.38 19.08 56.26 o 1 11 0 1663.08 1452.44 45.03 o 2 11 0 665.31 735.57 42.14 o 3 11 0 293.18 230.35 43.74 o 4 11 0 410.04 410.31 46.52 o 5 11 0 23.99 -21.99 27.90 o 6 11 0 442.86 522.15 84.28 o 7 11 0 171.82 140.90 42.57 o 0 12 0 6.04 7.01 24.30 o 1 12 0 608.75 569.53 42.89 o 2 12 0 62.11 36.52 23.90 o 3 12 0 229.89 220.57 44.31 o 4 12 0 46.44 13.37 28.09 o 5 12 0 89.67 55.75 33.61 o 6 12 0 30.05 34.97 38.09 o 1 13 0 361.28 355.03 32.18 o 2 13 0 537.49 487.80 53.56 o 3 13 0 799.61 813.74 53.71 o 4 13 0 44.69 25.10 42.25 o 5 13 0 227.48 170.99 45.66 o 6 13 0 58.33 54.94 42.03 o 0 14 0 122.00 74.40 45.80 o 1 14 0 533.67 643.13 41.90 o 2 14 0 68.90 81.21 67.71 o 3 14 0 448.38 482.42 48.85 o 4 14 0 12.29 -1.91 33.71 o 5 14 0 340.30 271.39 50.99 o 1 15 0 112.30 83.41 36.15 o 2 15 0 48.92 45.35 30.04 o 3 15 0 247.55 174.69 41.61 o 4 15 0 156.35 157.68 43.94 o 0 16 0 215.43 302.14 72.26 o 1 16 0 901.30 835.30 109.96 o 2 16 0 251.07 336.58 47.86 o 3 16 0 446.46 486.66 129.95 o -7 0 1 1229.84 1202.31 55.84 o -5 0 1 706.14 713.56 36.31 o -3 0 1 5284.35 5674.92 106.12 o -1 0 1 213.11 125.18 13.51 o 1 0 1 13109.30 13896.68 266.29 o 3 0 1 11247.03 12521.05 188.72 o 5 0 1 444.40 404.32 56.40 o 7 0 1 70.18 22.53 36.06 o 9 0 1 75.22 76.96 54.91 o -9 1 1 1.56 20.77 50.36 o -8 1 1 10.16 5.02 22.19 o -7 1 1 479.95 507.07 30.08 o -6 1 1 178.42 195.14 19.45 o -5 1 1 751.24 787.42 25.89 o -4 1 1 72.55 36.22 10.32 o -3 1 1 30827.38 33858.43 441.88 o -2 1 1 25491.21 30636.52 387.35 o -1 1 1 21896.87 21971.86 292.53 o 0 1 1 2721.96 2267.45 497.66 o 1 1 1 23502.08 22385.93 296.68 o 2 1 1 453.47 424.17 12.19 o 3 1 1 3032.63 2894.78 42.37 o 4 1 1 2420.22 2529.29 82.66 o 5 1 1 25.37 15.64 12.07 o 6 1 1 54.11 49.94 16.14 o 7 1 1 338.44 316.77 42.01 o 8 1 1 77.67 70.29 32.08 o 9 1 1 11.80 125.61 58.46 o -9 2 1 57.29 98.69 42.48 o -8 2 1 435.02 409.22 46.35 o -7 2 1 701.79 697.69 32.29 o -6 2 1 1757.29 1860.22 43.27 o -5 2 1 682.10 637.84 24.76 o -4 2 1 830.91 758.75 22.73 o -3 2 1 430.09 456.60 15.80 o -2 2 1 2334.86 2516.23 34.26 o -1 2 1 83.33 85.66 4.84 o 0 2 1 638.05 813.24 45.09 o 1 2 1 523.34 468.65 12.52 o 2 2 1 99.04 54.27 6.37 o 3 2 1 2758.83 2600.69 70.81 o 4 2 1 5995.33 6075.45 78.46 o 5 2 1 357.77 355.31 22.51 o 6 2 1 2241.69 2294.99 65.56 o 7 2 1 1726.81 1792.69 47.77 o 8 2 1 174.64 214.25 31.52 o 9 2 1 31.71 85.92 56.62 o -9 3 1 6.66 -10.84 42.18 o -8 3 1 15.17 23.34 33.53 o -7 3 1 5.98 29.30 18.38 o -6 3 1 166.88 175.12 18.50 o -5 3 1 677.01 659.96 24.48 o -4 3 1 2488.24 2347.76 64.27 o -3 3 1 484.96 392.91 14.57 o -2 3 1 372.10 249.09 10.29 o -1 3 1 490.06 395.23 11.84 o 0 3 1 20618.48 19191.54 270.63 o 1 3 1 8857.14 9480.84 237.69 o 2 3 1 1719.91 1711.02 28.93 o 3 3 1 1339.28 1333.15 23.05 o 4 3 1 460.20 396.80 21.80 o 5 3 1 288.61 311.59 27.70 o 6 3 1 61.84 36.19 15.90 o 7 3 1 1.02 12.45 21.58 o 8 3 1 86.45 85.20 39.03 o 9 3 1 13.69 11.52 51.78 o -9 4 1 4.48 -42.57 42.57 o -8 4 1 1061.38 1059.86 61.39 o -7 4 1 16.15 -14.87 36.76 o -6 4 1 9.84 -7.82 14.74 o -5 4 1 328.64 318.16 30.89 o -4 4 1 983.56 944.34 28.60 o -3 4 1 0.08 6.22 8.95 o -2 4 1 1570.87 1708.25 31.96 o -1 4 1 417.10 439.11 14.54 o 0 4 1 67.85 46.15 8.13 o 1 4 1 511.32 517.56 20.93 o 2 4 1 100.98 219.51 10.75 o 3 4 1 1305.73 1668.48 26.79 o 4 4 1 5901.65 5860.20 67.23 o 5 4 1 70.84 66.06 13.88 o 6 4 1 1031.67 1071.38 34.25 o 7 4 1 181.66 102.17 24.53 o 8 4 1 1256.78 1238.74 66.90 o 9 4 1 5.43 -53.91 53.91 o -8 5 1 398.79 348.10 47.43 o -7 5 1 29.48 65.51 25.89 o -6 5 1 271.69 298.31 27.66 o -5 5 1 109.53 103.47 14.76 o -4 5 1 1743.61 1573.29 33.98 o -3 5 1 14.00 13.30 7.14 o -2 5 1 37.26 2.86 9.06 o -1 5 1 311.31 305.96 16.77 o 0 5 1 89.38 7.03 7.15 o 1 5 1 69.67 131.57 11.11 o 2 5 1 49.51 8.23 7.29 o 3 5 1 187.98 196.02 14.76 o 4 5 1 2324.14 2548.44 38.63 o 5 5 1 61.66 30.34 13.67 o 6 5 1 359.64 313.54 23.39 o 7 5 1 14.57 30.26 28.81 o 8 5 1 208.84 163.01 40.69 o -8 6 1 929.79 870.33 107.33 o -7 6 1 379.40 388.39 118.00 o -6 6 1 206.50 241.67 27.27 o -5 6 1 421.24 455.32 30.36 o -4 6 1 867.61 890.57 29.82 o -3 6 1 386.63 349.60 16.64 o -2 6 1 121.86 158.45 13.61 o -1 6 1 283.76 332.93 18.26 o 0 6 1 16.91 28.38 8.77 o 1 6 1 58.12 16.93 8.15 o 2 6 1 2425.70 2447.93 46.89 o 3 6 1 536.79 438.42 17.55 o 4 6 1 5105.30 5020.69 83.62 o 5 6 1 376.19 353.95 23.06 o 6 6 1 612.30 573.09 45.54 o 7 6 1 526.85 567.89 50.08 o 8 6 1 287.21 258.30 109.96 o -8 7 1 24.23 -20.07 50.71 o -7 7 1 2.19 -14.95 28.72 o -6 7 1 1.42 28.58 27.79 o -5 7 1 1066.32 1064.08 72.62 o -4 7 1 1745.96 1743.00 43.26 o -3 7 1 2081.79 1875.05 34.32 o -2 7 1 1091.92 981.11 54.88 o -1 7 1 7429.10 7295.14 101.55 o 0 7 1 11170.41 11176.28 143.01 o 1 7 1 11597.32 11368.58 362.61 o 2 7 1 11.42 33.33 14.73 o 3 7 1 1448.13 1367.50 30.72 o 4 7 1 275.56 212.79 20.87 o 5 7 1 21.05 16.49 21.56 o 6 7 1 5.24 9.98 25.86 o 7 7 1 83.63 58.52 31.01 o 8 7 1 3.49 -2.05 37.94 o -8 8 1 10.68 54.66 40.91 o -7 8 1 856.78 837.00 60.36 o -6 8 1 629.78 592.70 60.67 o -5 8 1 706.30 694.95 44.46 o -4 8 1 286.06 301.96 45.80 o -3 8 1 1654.78 1519.55 38.27 o -2 8 1 226.75 242.25 18.33 o -1 8 1 63.50 78.36 13.23 o 0 8 1 20.08 4.77 10.83 o 1 8 1 1162.51 1102.59 64.18 o 2 8 1 128.08 107.15 14.95 o 3 8 1 1335.31 1231.82 30.43 o 4 8 1 491.07 483.48 29.77 o 5 8 1 1427.59 1346.45 58.54 o 6 8 1 148.02 100.92 30.68 o 7 8 1 383.70 341.17 56.90 o 8 8 1 21.39 19.19 42.53 o -7 9 1 176.00 177.57 40.05 o -6 9 1 115.45 106.96 65.29 o -5 9 1 924.04 928.42 51.13 o -4 9 1 62.31 65.07 24.77 o -3 9 1 4553.18 4217.62 252.78 o -2 9 1 32.89 27.26 13.75 o -1 9 1 5548.83 5439.76 87.64 o 0 9 1 12.79 14.38 12.62 o 1 9 1 2936.75 2868.35 118.90 o 2 9 1 16.94 2.96 13.52 o 3 9 1 1696.88 1626.93 37.59 o 4 9 1 266.76 230.68 31.57 o 5 9 1 27.05 37.19 25.62 o 6 9 1 139.19 76.15 49.50 o 7 9 1 4.03 -31.44 33.94 o -7 10 1 263.78 296.76 70.20 o -6 10 1 214.44 181.80 36.72 o -5 10 1 756.82 700.12 91.11 o -4 10 1 291.49 322.33 63.02 o -3 10 1 1280.95 1224.71 71.77 o -2 10 1 650.02 574.60 38.79 o -1 10 1 990.91 1072.27 36.78 o 0 10 1 35.21 16.36 14.08 o 1 10 1 2324.05 2094.30 52.18 o 2 10 1 8.39 -13.47 14.22 o 3 10 1 2721.14 2592.76 59.40 o 4 10 1 473.28 513.11 78.74 o 5 10 1 8.26 -18.16 25.65 o 6 10 1 13.05 36.87 31.74 o 7 10 1 274.82 286.91 72.26 o -7 11 1 137.74 142.74 52.13 o -6 11 1 10.08 43.62 34.35 o -5 11 1 297.00 269.07 40.81 o -4 11 1 329.42 336.00 39.20 o -3 11 1 4438.12 4279.62 134.28 o -2 11 1 163.61 162.87 29.74 o -1 11 1 2250.55 2206.35 56.05 o 0 11 1 1547.35 1477.97 39.97 o 1 11 1 1868.52 1987.47 52.49 o 2 11 1 561.56 587.82 31.85 o 3 11 1 650.66 748.89 44.82 o 4 11 1 323.04 269.08 34.18 o 5 11 1 198.86 158.91 34.89 o 6 11 1 27.07 45.24 34.18 o 7 11 1 42.93 11.49 39.35 o -6 12 1 423.19 415.42 118.49 o -5 12 1 26.12 -7.76 32.24 o -4 12 1 350.31 355.27 41.58 o -3 12 1 276.75 270.26 68.49 o -2 12 1 67.27 80.99 26.15 o -1 12 1 633.55 614.69 47.58 o 0 12 1 60.97 48.41 17.24 o 1 12 1 25.06 13.69 17.39 o 2 12 1 39.46 38.06 25.56 o 3 12 1 129.26 97.09 28.81 o 4 12 1 1054.10 1024.40 55.78 o 5 12 1 32.51 32.53 34.25 o 6 12 1 645.29 743.02 61.99 o -6 13 1 15.45 41.25 39.67 o -5 13 1 8.04 -10.48 36.00 o -4 13 1 355.42 333.69 44.25 o -3 13 1 218.39 181.80 34.83 o -2 13 1 693.60 757.35 53.73 o -1 13 1 113.30 74.49 24.88 o 0 13 1 1437.32 1469.88 52.99 o 1 13 1 0.20 21.64 21.18 o 2 13 1 143.59 177.88 43.74 o 3 13 1 260.33 241.66 30.35 o 4 13 1 104.02 56.54 37.55 o 5 13 1 18.95 27.50 39.01 o 6 13 1 7.61 -29.87 65.29 o -5 14 1 0.49 60.43 40.19 o -4 14 1 168.49 164.47 39.14 o -3 14 1 3.86 -5.90 33.96 o -2 14 1 8.28 16.44 42.46 o -1 14 1 89.71 63.65 25.82 o 0 14 1 415.27 390.32 45.92 o 1 14 1 6.15 -24.58 24.58 o 2 14 1 24.22 -18.91 24.91 o 3 14 1 76.24 63.90 33.88 o 4 14 1 624.87 743.96 84.57 o 5 14 1 0.74 -42.55 42.55 o -4 15 1 209.81 155.68 51.92 o -3 15 1 108.04 168.15 39.53 o -2 15 1 160.14 156.72 39.54 o -1 15 1 249.04 298.04 64.37 o 0 15 1 298.50 380.81 102.85 o 1 15 1 166.74 185.85 53.91 o 2 15 1 54.79 77.27 29.45 o 3 15 1 64.31 87.54 40.61 o 4 15 1 54.12 15.21 63.87 o -3 16 1 184.03 132.73 51.28 o -2 16 1 40.19 56.09 32.58 o -1 16 1 16.56 9.62 49.15 o 0 16 1 104.82 67.98 42.98 o 1 16 1 169.96 92.90 47.94 o 2 16 1 242.28 222.24 53.98 o 3 16 1 349.68 463.71 105.11 o 0 17 1 163.14 158.16 47.45 o -8 0 2 139.75 113.00 34.71 o -6 0 2 4550.91 4272.91 98.93 o -4 0 2 64394.22 68476.37 926.97 o -2 0 2 139756.80 140266.84 2079.98 o 0 0 2 38219.55 31113.19 580.66 o 2 0 2 5541.04 5992.93 148.37 o 4 0 2 1049.90 1015.31 37.76 o 6 0 2 486.47 478.21 37.47 o 8 0 2 84.85 56.62 40.11 o -9 1 2 3.75 -19.06 40.17 o -8 1 2 1009.75 1015.07 39.19 o -7 1 2 810.06 816.48 33.64 o -6 1 2 959.03 992.85 32.30 o -5 1 2 39.14 39.42 12.07 o -4 1 2 2716.04 2839.15 46.38 o -3 1 2 165.08 179.11 11.94 o -2 1 2 113.79 122.01 13.28 o -1 1 2 2294.50 2656.93 41.34 o 0 1 2 2818.86 2816.12 60.03 o 1 1 2 289.53 222.34 10.73 o 2 1 2 169.92 304.98 10.78 o 3 1 2 540.10 487.60 16.39 o 4 1 2 6483.08 6289.61 80.36 o 5 1 2 326.23 256.41 18.54 o 6 1 2 551.05 598.43 28.12 o 7 1 2 1.39 -3.21 20.59 o 8 1 2 612.36 684.77 51.03 o 9 1 2 14.40 -6.16 37.62 o -9 2 2 8.32 -1.06 43.74 o -8 2 2 194.39 169.30 30.67 o -7 2 2 654.88 652.18 43.75 o -6 2 2 132.63 102.23 17.70 o -5 2 2 67.71 60.04 13.02 o -4 2 2 2206.20 2098.81 41.76 o -3 2 2 177.65 68.36 8.57 o -2 2 2 381.55 643.99 20.39 o -1 2 2 480.62 340.48 19.87 o 0 2 2 4189.90 3872.35 62.09 o 1 2 2 3919.69 3682.09 93.64 o 2 2 2 13.64 24.99 4.80 o 3 2 2 233.77 196.64 10.34 o 4 2 2 1.83 -8.91 8.91 o 5 2 2 5.60 4.12 11.54 o 6 2 2 8.89 26.12 15.28 o 7 2 2 484.46 490.12 64.66 o 8 2 2 325.86 315.55 96.52 o 9 2 2 2.89 -41.68 55.05 o -9 3 2 92.35 166.12 86.49 o -8 3 2 75.54 73.03 30.34 o -7 3 2 772.70 768.15 38.81 o -6 3 2 108.96 107.98 17.72 o -5 3 2 516.00 514.02 22.73 o -4 3 2 45.30 72.70 10.93 o -3 3 2 396.34 472.43 15.78 o -2 3 2 636.79 614.14 14.70 o -1 3 2 3200.83 3373.45 46.11 o 0 3 2 1581.56 1584.84 26.04 o 1 3 2 2461.64 2438.71 33.22 o 2 3 2 2230.88 2064.69 27.67 o 3 3 2 3744.52 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