#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2215196.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_2215196_Fobs loop_ _publ_author_name 'Yang, Yan' 'Zeng, Ming-Hua' 'Zhang, Shu-Hua' 'Liang, Hong' _publ_section_title ; catena-Poly[[[aqua(1,10-phenanthroline-\k^2^N,N')cadmium(II)]-\m-o-phenylenediacetato-\k^2^O,O':\kO''-[bis(1,10-phenanthroline-\k^2^N,N')cadmium(II)]-\m-o-phenylenediacetato-\kO:\k^2^O',O''] ethanol 0.79-solvate 3.05-hydrate] ; _journal_coeditor_code LH2456 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2392 _journal_volume 63 _journal_year 2007 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 68.710 _cell_angle_beta 83.896 _cell_angle_gamma 78.303 _cell_length_a 12.6568 _cell_length_b 14.7729 _cell_length_c 15.0674 _exptl_crystal_F_000 1278.28 _reflns_d_resolution_high 0.7700 _[local]_cod_data_source_file lh2456Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' y2315 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 408.29 _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' 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 0 803.71 1226.93 9.22 o 3 0 0 8126.11 7104.65 59.52 o 4 0 0 10836.70 10847.12 96.44 o 5 0 0 5091.11 5213.84 115.45 o 6 0 0 773.00 945.89 32.24 o 7 0 0 2143.73 2242.57 49.26 o 8 0 0 6956.30 6941.19 106.87 o 9 0 0 2316.92 2144.50 28.21 o 10 0 0 685.12 611.99 17.24 o 11 0 0 4528.98 4432.86 46.42 o 12 0 0 1458.69 1307.97 20.72 o 13 0 0 1524.78 1515.97 21.79 o 14 0 0 604.37 552.78 16.98 o 15 0 0 7.36 -0.03 3.23 o 16 0 0 961.21 962.11 25.20 o -15 1 0 1853.81 1931.24 51.88 o -14 1 0 738.60 680.64 22.46 o -13 1 0 138.43 131.85 6.05 o -12 1 0 1815.18 1895.55 17.94 o -11 1 0 935.48 871.13 13.83 o -10 1 0 2723.94 2548.22 23.78 o -9 1 0 80.28 60.58 3.76 o -8 1 0 1163.23 1182.95 10.48 o -7 1 0 5400.31 5332.92 81.49 o -6 1 0 16781.98 17584.14 183.70 o -5 1 0 235.64 217.03 7.36 o -4 1 0 2840.76 2828.76 35.20 o -3 1 0 52.72 58.73 3.12 o -2 1 0 15.56 62.40 3.76 o 2 1 0 24.19 14.05 4.80 o 3 1 0 55.02 93.98 10.10 o 4 1 0 12430.83 12830.31 144.81 o 5 1 0 23914.56 21959.65 241.19 o 6 1 0 1787.38 1998.29 23.39 o 7 1 0 133.62 110.03 6.88 o 8 1 0 4140.77 4006.72 60.42 o 9 1 0 1008.30 1054.36 16.65 o 10 1 0 852.69 882.35 20.19 o 11 1 0 310.92 302.06 10.78 o 12 1 0 3694.75 3760.05 46.77 o 13 1 0 5758.45 5748.79 68.01 o 14 1 0 12.62 15.08 6.04 o 15 1 0 316.35 297.14 9.62 o 16 1 0 1814.12 1884.61 35.88 o -15 2 0 722.50 818.09 24.72 o -14 2 0 402.78 413.36 17.93 o -13 2 0 972.11 928.82 23.33 o -12 2 0 54.42 44.79 5.66 o -11 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0 11213.47 11707.62 126.59 o -8 3 0 2596.84 2598.97 27.38 o -7 3 0 12.86 17.64 2.86 o -6 3 0 9323.74 9123.67 207.35 o -5 3 0 18654.96 18470.29 162.50 o -4 3 0 1611.89 1552.58 16.11 o -3 3 0 4631.97 4573.73 33.55 o -2 3 0 1501.09 1583.48 12.36 o -1 3 0 16947.80 15826.33 111.85 o 0 3 0 10171.22 11074.79 85.67 o 1 3 0 5205.00 5297.88 56.92 o 2 3 0 28700.68 28634.51 446.43 o 3 3 0 118.25 178.95 18.47 o 4 3 0 626.33 656.07 23.93 o 5 3 0 191.97 202.66 14.69 o 6 3 0 16734.83 16901.16 190.20 o 7 3 0 3069.29 2868.40 39.23 o 8 3 0 462.84 438.41 28.60 o 9 3 0 235.04 247.96 22.22 o 10 3 0 1274.91 1302.44 17.58 o 11 3 0 2546.51 2517.45 34.21 o 12 3 0 0.20 -4.16 8.48 o 13 3 0 1976.76 1980.48 31.62 o 14 3 0 1005.90 972.79 17.39 o 15 3 0 27.24 10.51 10.66 o 16 3 0 95.44 46.70 53.30 o -15 4 0 700.85 707.09 25.69 o -14 4 0 46.77 52.81 13.57 o -13 4 0 387.10 367.80 19.38 o -12 4 0 4492.88 4237.44 101.30 o -11 4 0 556.04 566.62 6.09 o -10 4 0 28.60 38.91 2.89 o -9 4 0 3834.42 3879.78 28.95 o -8 4 0 2910.13 2775.31 17.89 o -7 4 0 1776.56 1804.65 13.40 o -6 4 0 16.97 4.58 2.93 o -5 4 0 13636.90 13690.42 178.49 o -4 4 0 22594.25 22121.44 172.43 o -3 4 0 641.97 617.99 6.94 o -2 4 0 216.32 251.45 6.54 o -1 4 0 3800.39 3022.30 23.47 o 0 4 0 7477.78 8000.79 87.58 o 1 4 0 34422.89 34006.03 430.17 o 2 4 0 605.46 414.30 26.67 o 3 4 0 5909.71 6275.39 82.12 o 4 4 0 20776.92 20067.83 236.62 o 5 4 0 2830.22 2954.12 43.22 o 6 4 0 1034.48 959.24 30.09 o 7 4 0 9992.54 9821.43 127.25 o 8 4 0 1.33 10.09 12.90 o 9 4 0 222.91 250.73 19.65 o 10 4 0 1967.54 2023.33 38.19 o 11 4 0 171.81 203.73 14.34 o 12 4 0 3347.83 3248.63 32.35 o 13 4 0 14.45 6.98 12.84 o 14 4 0 46.32 19.90 7.06 o 15 4 0 1831.54 1933.52 35.88 o 16 4 0 172.39 168.21 10.69 o -14 5 0 829.72 789.04 43.62 o -13 5 0 1257.76 1273.96 32.96 o -12 5 0 148.26 112.95 5.01 o -11 5 0 4787.53 4389.74 109.78 o -10 5 0 273.57 260.54 4.40 o -9 5 0 0.22 4.47 2.58 o -8 5 0 6554.82 6448.82 49.27 o -7 5 0 945.54 943.69 12.59 o -6 5 0 61.80 59.46 5.03 o -5 5 0 5807.61 6062.56 65.32 o -4 5 0 82.72 72.87 9.30 o -3 5 0 17276.91 17042.43 122.14 o -2 5 0 2446.41 2561.08 21.32 o -1 5 0 5147.24 5616.82 44.80 o 0 5 0 34346.49 34601.56 355.98 o 1 5 0 30519.93 29229.37 384.19 o 2 5 0 6591.50 7071.64 87.81 o 3 5 0 6291.80 6423.00 78.51 o 4 5 0 773.84 719.88 24.28 o 5 5 0 3362.99 3481.63 60.27 o 6 5 0 50.43 32.16 18.19 o 7 5 0 25.15 17.98 14.49 o 8 5 0 7987.37 8319.38 108.01 o 9 5 0 4144.31 4044.68 62.08 o 10 5 0 191.56 178.94 22.82 o 11 5 0 3574.07 3561.57 54.61 o 12 5 0 4676.07 4693.79 63.06 o 13 5 0 379.32 361.41 17.57 o 14 5 0 116.28 114.60 8.58 o 15 5 0 671.43 738.23 27.87 o 16 5 0 604.31 591.97 14.43 o -14 6 0 1904.04 2040.80 48.00 o -13 6 0 0.08 -14.54 14.54 o -12 6 0 463.07 503.51 24.23 o -11 6 0 957.40 908.83 45.81 o -10 6 0 631.85 587.09 15.25 o -9 6 0 371.70 350.73 17.17 o -8 6 0 1387.27 1378.83 10.80 o -7 6 0 2020.15 2049.82 18.54 o -6 6 0 6153.68 6301.66 67.25 o -5 6 0 140.63 161.61 4.61 o -4 6 0 3897.82 3955.32 25.20 o -3 6 0 8778.33 8873.06 64.65 o -2 6 0 5.10 4.50 9.41 o -1 6 0 492.24 522.88 20.49 o 0 6 0 16747.39 17738.23 156.34 o 1 6 0 936.15 939.27 23.83 o 2 6 0 34227.90 35364.07 558.46 o 3 6 0 2369.34 2480.02 41.69 o 4 6 0 2890.25 2958.54 56.36 o 5 6 0 22657.72 22485.85 279.93 o 6 6 0 500.08 498.69 25.45 o 7 6 0 381.83 431.48 36.11 o 8 6 0 1527.62 1483.68 40.19 o 9 6 0 14.94 29.95 16.97 o 10 6 0 3258.43 3289.85 57.07 o 11 6 0 26.55 8.84 16.47 o 12 6 0 139.36 180.05 24.83 o 13 6 0 3859.97 3845.91 46.32 o 14 6 0 230.07 228.47 15.36 o 15 6 0 0.10 -1.23 5.96 o 16 6 0 1199.09 1115.52 25.17 o -13 7 0 1531.59 1601.31 65.45 o -12 7 0 420.05 411.42 23.75 o -11 7 0 106.58 85.28 17.44 o -10 7 0 3375.89 3571.38 80.31 o -9 7 0 944.72 921.78 16.57 o -8 7 0 343.92 329.28 13.76 o -7 7 0 2810.51 2832.88 51.61 o -6 7 0 365.73 387.71 5.81 o -5 7 0 565.36 677.41 33.06 o -4 7 0 596.96 625.18 10.43 o -3 7 0 727.45 741.19 10.14 o -2 7 0 15929.80 16525.04 140.71 o -1 7 0 4216.15 4362.09 40.54 o 0 7 0 1254.87 1476.31 18.98 o 1 7 0 30.16 15.43 7.34 o 2 7 0 502.35 422.21 26.02 o 3 7 0 4882.36 5190.13 69.29 o 4 7 0 4235.80 4435.40 76.17 o 5 7 0 38.58 61.08 19.62 o 6 7 0 6560.16 6846.70 111.51 o 7 7 0 885.38 918.56 35.67 o 8 7 0 465.48 489.40 29.81 o 9 7 0 4260.97 4342.88 72.95 o 10 7 0 4042.81 4283.84 69.59 o 11 7 0 641.10 589.34 33.19 o 12 7 0 57.30 73.70 18.14 o 13 7 0 214.35 229.04 24.95 o 14 7 0 1626.85 1591.88 44.99 o 15 7 0 323.87 298.70 10.22 o -13 8 0 670.02 709.99 32.47 o -12 8 0 402.02 419.66 27.62 o -11 8 0 29.88 20.80 10.41 o -10 8 0 369.15 376.13 20.26 o -9 8 0 462.11 485.33 18.66 o -8 8 0 4214.20 4407.07 67.16 o -7 8 0 140.60 151.89 3.94 o -6 8 0 39.51 35.87 3.84 o -5 8 0 4640.35 4590.87 32.96 o -4 8 0 77.91 103.27 5.48 o -3 8 0 119.19 230.30 72.44 o -2 8 0 5084.41 5304.76 53.91 o -1 8 0 3510.22 3744.42 34.57 o 0 8 0 2768.23 2616.38 31.99 o 1 8 0 430.08 615.24 15.91 o 2 8 0 3853.90 4028.79 58.41 o 3 8 0 13537.98 14320.71 177.51 o 4 8 0 886.08 786.51 31.86 o 5 8 0 445.84 417.53 28.88 o 6 8 0 8393.83 8377.20 119.38 o 7 8 0 1057.32 1073.99 39.75 o 8 8 0 1924.00 1942.47 48.76 o 9 8 0 1068.82 1103.59 49.69 o 10 8 0 724.65 695.53 32.16 o 11 8 0 4033.05 4060.66 69.38 o 12 8 0 698.29 703.32 31.04 o 13 8 0 65.99 51.20 17.87 o 14 8 0 1456.99 1520.63 46.61 o 15 8 0 15.34 27.00 6.64 o -12 9 0 1765.69 1695.50 77.09 o -11 9 0 423.00 387.88 21.01 o -10 9 0 28.05 33.71 17.68 o -9 9 0 3789.09 3428.65 108.44 o -8 9 0 206.58 206.89 18.96 o -7 9 0 5506.73 5331.11 45.05 o -6 9 0 66.74 60.66 5.04 o -5 9 0 298.19 292.32 10.42 o -4 9 0 5641.67 5474.17 43.78 o -3 9 0 2822.49 2931.18 26.72 o -2 9 0 2.61 3.53 6.94 o -1 9 0 6809.39 6890.12 61.11 o 0 9 0 2275.01 2419.65 28.70 o 1 9 0 1861.74 1922.48 26.15 o 2 9 0 79.72 89.54 11.42 o 3 9 0 1637.50 1630.88 47.53 o 4 9 0 8959.82 9104.04 146.63 o 5 9 0 652.54 689.74 34.98 o 6 9 0 213.18 235.80 33.07 o 7 9 0 946.75 956.62 39.60 o 8 9 0 144.42 180.88 26.01 o 9 9 0 756.75 730.08 53.07 o 10 9 0 821.71 816.56 35.06 o 11 9 0 942.05 955.34 36.99 o 12 9 0 974.20 994.08 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-6 11 0 5728.05 5794.30 90.36 o -5 11 0 155.71 151.45 8.69 o -4 11 0 180.86 184.75 10.20 o -3 11 0 7562.67 7534.57 77.86 o -2 11 0 2416.78 2471.98 39.98 o -1 11 0 184.84 207.46 15.40 o 0 11 0 255.70 266.59 16.00 o 1 11 0 0.98 21.77 9.82 o 2 11 0 3702.53 3712.69 46.14 o 3 11 0 679.77 659.49 18.57 o 4 11 0 801.22 919.16 37.47 o 5 11 0 11870.65 11863.57 168.39 o 6 11 0 227.59 303.34 35.84 o 7 11 0 58.19 72.98 23.59 o 8 11 0 2736.16 2819.78 63.53 o 9 11 0 3122.17 3156.87 67.38 o 10 11 0 685.75 692.43 37.04 o 11 11 0 42.17 17.19 20.28 o 12 11 0 1.75 -13.45 23.26 o 13 11 0 1375.47 1459.69 89.44 o 14 11 0 453.61 490.10 40.35 o -9 12 0 643.26 676.07 30.53 o -8 12 0 2.17 5.33 14.05 o -7 12 0 385.62 379.26 11.12 o -6 12 0 666.60 647.12 11.05 o -5 12 0 788.76 738.57 13.69 o -4 12 0 522.67 516.78 12.72 o -3 12 0 1018.86 1016.97 30.38 o -2 12 0 691.18 630.22 17.40 o -1 12 0 4808.87 4924.89 52.31 o 0 12 0 5.90 16.38 10.96 o 1 12 0 1182.66 1141.70 21.37 o 2 12 0 1928.12 2094.41 30.51 o 3 12 0 432.14 430.66 24.17 o 4 12 0 36.53 38.72 10.64 o 5 12 0 2157.62 2280.60 54.80 o 6 12 0 2813.69 2801.74 61.96 o 7 12 0 2324.95 2382.77 59.42 o 8 12 0 218.14 208.40 27.85 o 9 12 0 497.07 493.56 41.52 o 10 12 0 5104.92 5414.92 111.89 o 11 12 0 67.23 45.98 27.04 o 12 12 0 228.69 240.82 35.54 o 13 12 0 925.87 978.41 45.13 o -8 13 0 957.65 1029.49 36.84 o -7 13 0 450.74 476.85 27.14 o -6 13 0 80.78 90.40 8.29 o -5 13 0 2365.98 2228.77 29.00 o -4 13 0 129.73 147.38 8.09 o -3 13 0 79.65 56.13 8.17 o -2 13 0 1059.57 985.37 17.00 o -1 13 0 181.16 178.95 10.90 o 0 13 0 2151.40 2071.90 37.24 o 1 13 0 8.06 9.02 11.13 o 2 13 0 132.78 116.70 12.68 o 3 13 0 4123.64 4127.58 48.01 o 4 13 0 1296.62 1280.24 24.69 o 5 13 0 36.50 38.80 11.26 o 6 13 0 1489.48 1551.46 57.05 o 7 13 0 532.72 589.76 35.86 o 8 13 0 397.33 405.72 33.30 o 9 13 0 28.72 46.88 23.23 o 10 13 0 107.35 151.74 27.80 o 11 13 0 1247.58 1213.29 63.50 o 12 13 0 628.86 623.03 39.88 o 13 13 0 6.55 -7.13 21.94 o -7 14 0 307.75 344.04 26.17 o -6 14 0 400.89 342.45 41.19 o -5 14 0 241.52 216.95 14.59 o -4 14 0 2098.96 2079.04 22.22 o -3 14 0 1517.22 1555.04 25.02 o -2 14 0 2.44 -4.63 8.06 o -1 14 0 1779.14 1783.37 24.89 o 0 14 0 3406.17 3449.36 47.49 o 1 14 0 146.96 135.18 14.84 o 2 14 0 18.09 9.93 9.26 o 3 14 0 865.03 894.23 26.42 o 4 14 0 134.67 126.24 12.76 o 5 14 0 1632.44 1620.69 29.20 o 6 14 0 27.84 44.02 15.40 o 7 14 0 1434.23 1323.26 57.63 o 8 14 0 4219.31 4307.38 99.32 o 9 14 0 22.05 -1.48 25.44 o 10 14 0 6.63 12.92 22.34 o 11 14 0 998.81 1078.81 49.67 o 12 14 0 344.90 320.36 36.70 o -6 15 0 79.24 71.71 19.87 o -5 15 0 23.54 7.59 4.69 o -4 15 0 939.74 908.00 34.81 o -3 15 0 23.67 28.58 8.45 o -2 15 0 759.17 762.80 19.66 o -1 15 0 5.08 15.45 10.72 o 0 15 0 340.98 366.20 14.24 o 1 15 0 2252.68 2472.80 39.17 o 2 15 0 359.58 360.82 28.05 o 3 15 0 58.45 47.34 10.99 o 4 15 0 1547.55 1540.18 27.60 o 5 15 0 1207.55 1300.77 28.07 o 6 15 0 755.99 708.28 21.65 o 7 15 0 248.13 222.58 21.78 o 8 15 0 257.66 257.65 31.24 o 9 15 0 1467.55 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