#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/36/2223651.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_2223651_Fobs loop_ _publ_author_name 'Liu, Chun-Sen' 'Hu, Min' 'Guo, Liang-Qi' _publ_section_title ; Bis(\m-6-hydroxynaphthalene-1-carboxylato)bis[(6-hydroxynaphthalene-1-carboxylato)(1,10-phenanthroline)cadmium(II)] tetrahydrate ; _journal_coeditor_code BT5107 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1432 _journal_page_last m1433 _journal_volume 65 _journal_year 2009 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 116.430 _cell_angle_gamma 90.000 _cell_length_a 11.7382 _cell_length_b 15.1433 _cell_length_c 18.2059 _exptl_crystal_F_000 1423.82 _reflns_d_resolution_high 0.8407 _[local]_cod_data_source_file bt5107Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' A in P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 303.44 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 0 276.01 282.26 18.24 o 3 0 0 44198.94 43408.18 729.85 o 4 0 0 7159.88 7157.88 110.56 o 5 0 0 5950.16 6372.71 107.60 o 6 0 0 4668.39 4320.21 80.79 o 7 0 0 13703.03 13453.09 249.65 o 8 0 0 2340.27 2166.63 93.42 o 9 0 0 678.59 734.72 125.30 o 10 0 0 8448.59 8399.79 219.53 o 11 0 0 2228.01 2367.20 121.53 o 12 0 0 178.71 168.56 87.26 o 1 1 0 2035.62 2188.12 33.61 o 2 1 0 35874.80 36748.78 302.17 o 3 1 0 3179.51 3181.60 43.85 o 4 1 0 2406.02 2410.76 41.23 o 5 1 0 2759.33 3033.51 51.13 o 6 1 0 85.95 84.41 13.33 o 7 1 0 399.33 386.38 40.92 o 8 1 0 2243.52 2445.06 70.90 o 9 1 0 1665.69 1704.46 65.34 o 10 1 0 18.83 -5.01 17.69 o 11 1 0 129.19 149.62 30.13 o 12 1 0 356.37 276.99 43.90 o 0 2 0 59075.76 54925.30 868.96 o 1 2 0 18279.93 18232.33 168.73 o 2 2 0 346.63 339.21 13.87 o 3 2 0 617.66 570.55 30.56 o 4 2 0 11853.96 11494.78 115.12 o 5 2 0 986.89 1149.87 32.29 o 6 2 0 475.11 390.15 23.08 o 7 2 0 7157.63 6994.09 97.98 o 8 2 0 1713.63 1761.45 61.87 o 9 2 0 167.15 101.19 22.14 o 10 2 0 1838.51 1803.00 70.72 o 11 2 0 280.16 258.05 42.90 o 12 2 0 1.29 -29.85 19.90 o 1 3 0 1662.52 1622.31 26.73 o 2 3 0 102.21 135.32 24.24 o 3 3 0 7.28 28.17 8.01 o 4 3 0 2535.53 2450.27 44.36 o 5 3 0 12620.08 12598.46 132.34 o 6 3 0 3211.00 3330.41 70.57 o 7 3 0 37.81 40.08 15.45 o 8 3 0 2090.69 2097.91 66.14 o 9 3 0 1988.93 1925.84 68.09 o 10 3 0 77.93 55.81 22.47 o 11 3 0 564.03 568.56 49.15 o 12 3 0 409.27 421.87 46.60 o 0 4 0 28566.25 28018.96 276.49 o 1 4 0 9301.62 9173.54 88.36 o 2 4 0 10.63 18.45 6.00 o 3 4 0 312.62 286.22 13.95 o 4 4 0 3249.04 3161.29 69.96 o 5 4 0 14.87 23.30 11.56 o 6 4 0 2361.69 2419.22 53.65 o 7 4 0 1876.70 1863.70 50.03 o 8 4 0 341.99 321.97 31.99 o 9 4 0 446.15 421.55 76.66 o 10 4 0 1332.57 1355.08 82.64 o 11 4 0 249.85 207.89 34.17 o 12 4 0 14.03 27.54 28.00 o 1 5 0 605.93 533.87 15.96 o 2 5 0 6732.33 6275.14 64.15 o 3 5 0 96.61 89.42 9.61 o 4 5 0 4415.71 4354.22 55.71 o 5 5 0 15481.76 15432.38 167.36 o 6 5 0 3657.68 3530.55 93.45 o 7 5 0 672.15 716.36 35.43 o 8 5 0 7698.30 7634.10 115.07 o 9 5 0 2460.39 2442.75 112.72 o 10 5 0 0.36 7.29 17.43 o 11 5 0 1506.46 1325.76 84.13 o 12 5 0 932.89 775.95 74.15 o 0 6 0 9123.56 9444.57 122.99 o 1 6 0 1016.05 1057.36 23.47 o 2 6 0 1112.05 1195.34 25.77 o 3 6 0 5048.60 5133.57 61.27 o 4 6 0 1634.49 1712.85 34.51 o 5 6 0 19.35 22.23 11.96 o 6 6 0 148.82 142.81 19.23 o 7 6 0 739.49 760.34 37.10 o 8 6 0 7.83 -18.42 13.80 o 9 6 0 369.70 342.46 45.16 o 10 6 0 114.23 88.29 36.86 o 11 6 0 117.68 71.17 31.11 o 1 7 0 21058.13 21312.59 178.94 o 2 7 0 15814.56 15850.21 135.54 o 3 7 0 33.43 64.36 10.50 o 4 7 0 12090.65 12296.92 117.93 o 5 7 0 19283.46 18555.62 216.45 o 6 7 0 5535.15 5464.02 122.27 o 7 7 0 2280.59 2293.33 70.34 o 8 7 0 2443.50 2535.55 77.02 o 9 7 0 5720.09 5486.56 147.01 o 10 7 0 62.93 28.39 32.25 o 11 7 0 1871.96 1971.13 103.29 o 0 8 0 10110.62 10017.30 138.98 o 1 8 0 498.92 474.53 27.71 o 2 8 0 469.91 523.05 22.49 o 3 8 0 7385.79 7543.59 84.18 o 4 8 0 4.83 19.12 10.41 o 5 8 0 314.03 326.14 31.40 o 6 8 0 1.45 1.71 17.20 o 7 8 0 1147.22 1132.54 54.60 o 8 8 0 24.08 19.87 20.37 o 9 8 0 2.89 48.96 30.59 o 10 8 0 853.62 749.47 68.35 o 11 8 0 38.26 44.18 34.17 o 1 9 0 4624.86 4723.09 69.13 o 2 9 0 6253.13 6297.90 75.70 o 3 9 0 29.79 24.81 12.41 o 4 9 0 735.87 713.78 60.45 o 5 9 0 4701.04 4663.48 115.55 o 6 9 0 9.10 -12.49 17.44 o 7 9 0 184.19 171.11 28.79 o 8 9 0 293.95 290.89 36.71 o 9 9 0 3894.20 3955.11 106.38 o 10 9 0 105.46 46.64 33.06 o 0 10 0 10575.28 10138.56 155.96 o 1 10 0 1745.27 1577.96 58.04 o 2 10 0 670.68 681.73 32.54 o 3 10 0 1760.85 1899.21 50.57 o 4 10 0 1843.83 1893.68 52.01 o 5 10 0 16.27 28.88 19.26 o 6 10 0 73.33 60.41 22.37 o 7 10 0 5966.21 6186.97 155.50 o 8 10 0 408.60 358.65 41.16 o 9 10 0 68.36 40.08 26.64 o 10 10 0 708.09 713.46 71.79 o 1 11 0 1663.06 1781.12 48.58 o 2 11 0 708.11 704.90 34.64 o 3 11 0 420.24 474.81 34.90 o 4 11 0 449.80 414.32 37.01 o 5 11 0 2601.59 2682.86 79.67 o 6 11 0 289.49 276.69 35.53 o 7 11 0 0.04 11.88 21.29 o 8 11 0 489.79 457.13 51.09 o 9 11 0 539.81 533.47 51.77 o 0 12 0 6059.65 6241.36 163.65 o 1 12 0 3329.75 3293.32 82.18 o 2 12 0 146.13 118.25 23.24 o 3 12 0 2726.64 2721.45 78.58 o 4 12 0 3084.11 3486.17 89.76 o 5 12 0 89.15 92.46 25.40 o 6 12 0 1603.44 1699.85 70.44 o 7 12 0 3775.02 3836.93 106.23 o 8 12 0 706.54 738.32 62.07 o 9 12 0 574.34 550.21 53.94 o 1 13 0 320.92 320.71 46.80 o 2 13 0 418.14 402.13 36.29 o 3 13 0 176.58 137.49 26.35 o 4 13 0 1.96 9.37 22.51 o 5 13 0 41.50 31.06 23.58 o 6 13 0 21.79 24.61 23.73 o 7 13 0 110.89 66.86 30.00 o 8 13 0 106.64 17.09 53.41 o 0 14 0 5855.76 5922.19 171.66 o 1 14 0 2066.35 1886.32 67.79 o 2 14 0 21.88 1.33 14.80 o 3 14 0 2528.72 2508.77 118.07 o 4 14 0 2735.77 2806.48 104.14 o 5 14 0 33.38 1.25 27.53 o 6 14 0 2699.83 2510.89 105.71 o 7 14 0 2980.00 3206.49 104.76 o 1 15 0 1042.97 1100.01 61.20 o 2 15 0 283.46 209.57 30.15 o 3 15 0 7.95 -15.55 21.01 o 4 15 0 840.86 820.95 67.07 o 5 15 0 615.74 642.40 65.36 o 6 15 0 298.65 205.63 45.95 o 0 16 0 1707.90 2042.05 109.58 o 1 16 0 155.56 189.96 30.00 o 2 16 0 83.73 60.45 22.55 o 3 16 0 368.38 351.22 48.57 o 4 16 0 858.32 882.73 71.97 o 5 16 0 6.79 4.21 31.38 o 1 17 0 925.65 944.60 60.82 o 2 17 0 1328.15 1431.95 71.15 o 3 17 0 102.00 87.86 53.43 o 4 17 0 237.43 273.02 47.71 o 0 18 0 231.06 203.79 66.91 o -12 1 1 99.45 80.71 26.95 o -11 1 1 535.99 529.05 47.15 o -10 1 1 5501.90 5421.82 119.59 o -9 1 1 2240.01 2250.51 71.49 o -8 1 1 208.12 222.90 41.35 o -7 1 1 6191.76 6247.95 88.39 o -6 1 1 3764.37 3392.55 57.50 o -5 1 1 3249.62 3538.06 54.77 o -4 1 1 34591.03 34103.91 268.46 o -3 1 1 21918.73 21837.31 180.29 o -2 1 1 3683.49 3573.47 47.43 o 1 1 1 500.70 407.44 11.11 o 2 1 1 453.22 458.30 17.02 o 3 1 1 4784.56 4522.03 56.76 o 4 1 1 28665.96 28670.46 235.85 o 5 1 1 97.99 89.69 13.01 o 6 1 1 5489.77 5313.49 77.64 o 7 1 1 8640.75 8612.41 135.60 o 8 1 1 553.88 607.73 41.20 o 9 1 1 246.34 327.76 47.28 o 10 1 1 4223.75 4030.45 198.30 o 11 1 1 348.33 344.61 50.87 o 12 1 1 124.35 81.23 29.26 o -12 2 1 379.07 224.87 35.93 o -11 2 1 206.23 224.99 33.05 o -10 2 1 3.32 2.44 16.92 o -9 2 1 416.41 413.12 37.20 o -8 2 1 2575.83 2583.34 71.18 o -7 2 1 973.03 983.49 35.39 o -6 2 1 5402.12 5498.74 101.70 o -5 2 1 16400.82 15988.73 168.31 o -4 2 1 2855.43 2761.93 47.26 o -3 2 1 9393.47 9745.89 103.12 o -2 2 1 4501.87 4765.77 50.97 o -1 2 1 1166.23 1069.58 20.31 o 0 2 1 3147.02 3347.49 75.25 o 1 2 1 1450.49 1478.77 23.43 o 2 2 1 101.72 128.12 11.07 o 3 2 1 475.94 464.53 27.17 o 4 2 1 3810.08 3868.81 57.91 o 5 2 1 5776.11 5609.44 77.71 o 6 2 1 2565.91 2444.83 52.12 o 7 2 1 41.11 17.56 22.43 o 8 2 1 2076.71 2029.31 65.85 o 9 2 1 898.19 838.91 50.06 o 10 2 1 187.77 137.05 27.58 o 11 2 1 60.92 99.92 27.41 o 12 2 1 213.23 141.78 32.64 o -12 3 1 68.99 45.65 23.84 o -11 3 1 526.87 447.25 44.42 o -10 3 1 1948.20 2014.89 91.46 o -9 3 1 840.48 830.26 48.60 o -8 3 1 620.95 601.28 51.62 o -7 3 1 1080.24 1099.92 45.42 o -6 3 1 3782.38 3804.08 65.02 o -5 3 1 1785.80 1770.05 40.15 o -4 3 1 926.88 761.73 34.11 o -3 3 1 1430.15 1236.84 27.28 o -2 3 1 2233.74 2378.79 35.52 o -1 3 1 1633.95 1647.48 27.04 o 0 3 1 3577.53 3590.21 41.67 o 1 3 1 7404.60 7361.48 64.21 o 2 3 1 2570.46 2633.55 34.18 o 3 3 1 4159.55 4177.24 57.57 o 4 3 1 5558.51 5472.18 73.68 o 5 3 1 2.57 15.53 10.01 o 6 3 1 1578.23 1420.14 40.77 o 7 3 1 1407.81 1401.91 44.21 o 8 3 1 219.85 260.97 32.20 o 9 3 1 207.96 169.76 27.27 o 10 3 1 1035.51 1099.92 104.20 o 11 3 1 276.34 260.24 36.45 o 12 3 1 3.80 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4521.14 4377.93 78.11 o 7 6 1 378.78 377.24 29.24 o 8 6 1 4935.07 4972.23 99.16 o 9 6 1 3943.06 4072.26 167.86 o 10 6 1 90.77 87.70 31.96 o 11 6 1 630.51 776.91 71.90 o -11 7 1 135.75 157.48 50.02 o -10 7 1 220.49 174.56 41.63 o -9 7 1 118.55 109.00 26.62 o -8 7 1 46.60 57.23 21.67 o -7 7 1 1295.07 1344.09 55.97 o -6 7 1 341.18 355.58 32.71 o -5 7 1 50.73 41.93 13.52 o -4 7 1 195.28 202.42 14.60 o -3 7 1 524.90 575.82 19.85 o -2 7 1 223.28 310.05 19.98 o -1 7 1 2743.22 2853.44 41.55 o 0 7 1 5189.62 5111.66 63.22 o 1 7 1 622.54 689.04 28.14 o 2 7 1 4844.79 5213.60 64.18 o 3 7 1 2143.62 2263.35 50.31 o 4 7 1 27.70 6.69 9.46 o 5 7 1 0.84 21.06 13.08 o 6 7 1 608.71 606.75 46.58 o 7 7 1 11.01 36.76 20.42 o 8 7 1 3.70 -7.73 17.48 o 9 7 1 42.90 13.35 22.17 o 10 7 1 60.70 44.99 28.52 o 11 7 1 80.75 61.30 43.35 o -11 8 1 482.12 531.94 86.30 o -10 8 1 2.04 3.56 26.48 o -9 8 1 3320.83 3157.81 104.29 o -8 8 1 115.36 112.01 26.42 o -7 8 1 774.72 777.48 70.00 o -6 8 1 4548.75 4575.18 97.31 o -5 8 1 10171.15 10381.66 149.79 o -4 8 1 3685.82 3559.27 64.79 o -3 8 1 2044.35 2017.10 58.37 o -2 8 1 5598.41 5228.55 76.63 o -1 8 1 8980.70 8720.51 100.64 o 0 8 1 976.50 1031.54 26.80 o 1 8 1 5770.13 5614.17 68.36 o 2 8 1 6201.20 6053.59 73.33 o 3 8 1 12.30 5.96 9.27 o 4 8 1 825.70 660.54 50.79 o 5 8 1 10859.53 10580.57 131.45 o 6 8 1 230.39 217.71 29.01 o 7 8 1 385.50 386.18 38.38 o 8 8 1 4160.10 4343.59 104.80 o 9 8 1 2860.39 2976.39 110.74 o 10 8 1 205.66 127.67 37.07 o -11 9 1 181.04 187.58 46.14 o -10 9 1 361.50 327.01 67.25 o -9 9 1 2.84 -4.04 21.61 o -8 9 1 117.42 100.30 25.91 o -7 9 1 1485.95 1441.10 62.35 o -6 9 1 282.49 343.34 34.70 o -5 9 1 3.96 -1.98 16.90 o -4 9 1 1815.16 1824.15 48.61 o -3 9 1 2715.88 2675.41 56.98 o -2 9 1 25.56 56.39 13.31 o -1 9 1 6316.85 6617.40 76.52 o 0 9 1 7084.94 7150.15 81.61 o 1 9 1 90.94 57.23 11.31 o 2 9 1 438.39 505.31 23.90 o 3 9 1 6061.81 6254.22 100.96 o 4 9 1 1009.86 1011.88 38.35 o 5 9 1 1.51 11.73 18.50 o 6 9 1 52.16 64.13 22.72 o 7 9 1 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