#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/27/2202772.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_2202772_Fobs loop_ _publ_author_name 'Li, Xing' 'Bi, Wenhua' 'Yuan, Daqiang' 'Cao, Rong' _publ_section_title ; Diaqua(2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylato-\kN^3^)(1,10-phenanthroline)zinc(II) dihydrate ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m470 _journal_page_last m472 _journal_volume 59 _journal_year 2003 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 91.834 _cell_angle_beta 94.264 _cell_angle_gamma 111.915 _cell_length_a 7.9351 _cell_length_b 10.1874 _cell_length_c 12.6841 _exptl_crystal_F_000 484.00 _reflns_d_resolution_high 0.8388 _[local]_cod_data_source_file ob6249Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ll in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 162.13 _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 1 0 0 5893.34 5223.07 106.56 o 2 0 0 1559.70 1400.48 44.62 o 3 0 0 1039.01 1072.70 23.06 o 4 0 0 314.37 308.67 10.52 o 5 0 0 233.05 201.56 9.76 o 6 0 0 2548.44 2709.69 102.80 o 7 0 0 154.82 134.10 12.32 o 8 0 0 271.50 305.70 23.56 o -8 1 0 82.38 62.35 18.35 o -7 1 0 453.41 463.34 22.52 o -6 1 0 65.30 71.43 25.02 o -5 1 0 261.70 238.01 10.00 o -4 1 0 1571.87 1598.79 54.63 o -3 1 0 511.99 472.33 11.73 o -2 1 0 565.00 719.56 29.19 o -1 1 0 5210.30 5345.04 95.78 o 0 1 0 1010.71 1074.49 20.20 o 1 1 0 125.34 117.11 3.47 o 2 1 0 138.61 138.27 5.43 o 3 1 0 276.75 271.51 23.04 o 4 1 0 176.86 166.15 19.18 o 5 1 0 377.93 391.88 14.30 o 6 1 0 85.19 77.09 9.68 o 7 1 0 86.63 61.51 14.81 o 8 1 0 1.81 -12.72 12.72 o -9 2 0 230.92 221.66 29.61 o -8 2 0 250.92 296.11 26.48 o -7 2 0 4.04 -4.92 6.13 o -6 2 0 466.42 507.58 50.46 o -5 2 0 249.13 237.98 9.52 o -4 2 0 406.48 412.84 11.27 o -3 2 0 1859.62 1945.15 57.34 o -2 2 0 6108.57 6208.21 111.88 o -1 2 0 2073.61 1835.30 49.52 o 0 2 0 3069.22 3152.94 58.24 o 1 2 0 531.11 562.17 10.29 o 2 2 0 3729.04 3658.93 75.73 o 3 2 0 2747.13 2765.18 54.23 o 4 2 0 6.33 2.16 4.92 o 5 2 0 1398.60 1447.91 40.56 o 6 2 0 187.09 202.27 17.93 o 7 2 0 8.03 -10.01 10.01 o 8 2 0 171.06 265.04 27.11 o -9 3 0 2.02 27.32 17.31 o -8 3 0 188.95 179.12 20.02 o -7 3 0 163.34 124.49 15.43 o -6 3 0 106.19 91.18 16.26 o -5 3 0 17.72 23.70 9.38 o -4 3 0 1808.16 2003.68 147.32 o -3 3 0 1607.96 1609.51 64.54 o -2 3 0 370.67 428.76 9.97 o -1 3 0 134.71 147.72 20.96 o 0 3 0 1640.14 1656.58 32.80 o 1 3 0 1453.07 1544.38 31.77 o 2 3 0 578.73 648.11 16.07 o 3 3 0 2.80 3.53 5.71 o 4 3 0 267.90 275.34 16.16 o 5 3 0 84.52 87.79 15.22 o 6 3 0 495.96 525.69 30.24 o 7 3 0 178.56 125.32 20.02 o -9 4 0 98.19 117.61 20.02 o -8 4 0 50.80 72.36 17.52 o -7 4 0 72.27 51.92 11.47 o -6 4 0 111.45 130.75 12.93 o -5 4 0 96.75 85.50 17.20 o -4 4 0 453.05 453.37 11.29 o -3 4 0 1613.57 1742.02 46.29 o -2 4 0 2.16 -3.15 4.38 o -1 4 0 512.91 630.72 14.21 o 0 4 0 20.63 12.42 4.38 o 1 4 0 146.51 123.68 6.86 o 2 4 0 1469.02 1581.71 27.53 o 3 4 0 178.89 159.40 9.64 o 4 4 0 432.93 439.36 24.19 o 5 4 0 135.20 143.47 18.98 o 6 4 0 0.53 6.05 14.18 o 7 4 0 32.51 44.62 21.48 o -9 5 0 128.34 94.25 21.69 o -8 5 0 699.09 699.60 32.74 o -7 5 0 67.31 80.49 11.89 o -6 5 0 187.52 169.32 14.18 o -5 5 0 78.53 72.57 10.01 o -4 5 0 247.45 215.97 7.06 o -3 5 0 1668.61 1590.12 53.28 o -2 5 0 3400.01 3348.82 63.25 o -1 5 0 630.64 709.46 13.95 o 0 5 0 1517.89 1464.20 89.98 o 1 5 0 513.57 504.35 15.10 o 2 5 0 140.12 166.67 13.14 o 3 5 0 1321.40 1365.10 89.87 o 4 5 0 63.93 67.14 14.81 o 5 5 0 100.74 87.16 17.10 o 6 5 0 377.20 316.12 28.78 o -9 6 0 63.33 76.53 17.52 o -8 6 0 0.11 49.00 15.22 o -7 6 0 80.38 117.19 14.18 o -6 6 0 12.91 -5.42 5.42 o -5 6 0 207.22 231.67 14.81 o -4 6 0 550.30 490.87 20.02 o -3 6 0 773.14 732.34 17.34 o -2 6 0 298.03 256.36 10.53 o -1 6 0 1046.69 1083.06 26.34 o 0 6 0 256.19 274.39 11.70 o 1 6 0 48.96 28.76 16.06 o 2 6 0 1095.10 1204.95 71.94 o 3 6 0 90.67 62.71 9.59 o 4 6 0 73.60 52.34 16.47 o 5 6 0 153.81 156.19 23.15 o -9 7 0 46.86 62.14 15.43 o -8 7 0 238.77 219.37 19.60 o -7 7 0 10.35 11.68 8.97 o -6 7 0 1407.80 1623.37 56.72 o -5 7 0 951.90 932.73 34.62 o -4 7 0 29.82 41.50 8.13 o -3 7 0 928.95 848.70 30.24 o -2 7 0 1373.98 1334.24 42.49 o -1 7 0 0.51 6.97 5.62 o 0 7 0 1352.18 1386.68 32.71 o 1 7 0 112.94 146.47 28.46 o 2 7 0 395.02 379.13 15.45 o 3 7 0 884.06 860.37 38.16 o 4 7 0 7.92 14.18 13.14 o 5 7 0 4.66 -11.05 11.05 o -8 8 0 58.05 80.49 15.01 o -7 8 0 144.63 155.56 15.64 o -6 8 0 472.26 559.68 27.53 o -5 8 0 5.76 7.30 7.51 o -4 8 0 387.37 370.97 17.72 o -3 8 0 54.08 43.37 8.55 o -2 8 0 706.85 666.41 58.04 o -1 8 0 448.04 406.99 17.62 o 0 8 0 149.97 153.63 10.53 o 1 8 0 23.92 20.98 14.18 o 2 8 0 178.37 192.16 13.03 o 3 8 0 24.61 0.42 13.14 o 4 8 0 166.75 76.32 21.27 o -8 9 0 25.45 10.84 12.93 o -7 9 0 0.93 -10.22 10.22 o -6 9 0 407.84 443.53 25.02 o -5 9 0 112.86 105.51 13.14 o -4 9 0 529.70 530.90 23.77 o -3 9 0 253.71 230.87 13.97 o -2 9 0 101.90 106.35 16.47 o -1 9 0 19.27 4.44 7.56 o 0 9 0 64.29 86.01 9.38 o 1 9 0 6.12 1.38 9.59 o 2 9 0 298.33 304.03 24.61 o 3 9 0 205.22 186.42 20.02 o -7 10 0 65.56 21.48 12.30 o -6 10 0 139.08 124.07 16.89 o -5 10 0 410.17 470.43 24.61 o -4 10 0 27.78 11.17 8.27 o -3 10 0 14.76 19.81 12.09 o -2 10 0 11.68 21.27 12.72 o -1 10 0 157.49 169.74 19.39 o 0 10 0 226.71 215.34 36.80 o 1 10 0 140.06 89.04 14.81 o 2 10 0 11.39 -10.22 10.22 o -6 11 0 55.42 159.31 21.48 o -4 11 0 68.01 58.60 15.85 o -3 11 0 6.28 -11.89 11.89 o -2 11 0 59.87 59.01 15.43 o -1 11 0 111.70 86.12 19.39 o -4 12 0 36.02 65.48 16.89 o -3 12 0 20.94 0.00 15.22 o 3 -12 1 153.13 104.26 20.85 o 4 -12 1 148.32 137.83 20.44 o 1 -11 1 61.98 35.87 16.47 o 2 -11 1 394.19 350.53 26.48 o 3 -11 1 54.88 63.18 16.47 o 4 -11 1 19.19 21.69 12.30 o 5 -11 1 120.71 109.06 15.64 o 6 -11 1 50.41 40.66 16.26 o -2 -10 1 137.77 47.96 14.18 o -1 -10 1 1.70 -6.67 13.35 o 0 -10 1 671.39 634.67 39.41 o 1 -10 1 28.56 41.29 17.10 o 2 -10 1 35.88 38.58 12.72 o 3 -10 1 186.01 165.78 17.10 o 4 -10 1 320.67 365.54 22.10 o 5 -10 1 51.68 42.54 10.22 o 6 -10 1 505.44 468.76 25.44 o 7 -10 1 62.75 109.48 17.52 o -3 -9 1 0.75 -12.09 12.09 o -2 -9 1 73.17 49.63 12.93 o -1 -9 1 544.38 499.21 24.40 o 0 -9 1 310.37 294.64 14.73 o 1 -9 1 823.44 747.26 36.39 o 2 -9 1 332.71 313.96 31.49 o 3 -9 1 2.40 -7.09 7.72 o 4 -9 1 340.02 348.24 19.39 o 5 -9 1 614.14 558.22 25.02 o 6 -9 1 0.52 -9.59 9.59 o 7 -9 1 104.40 90.71 15.01 o 8 -9 1 21.87 27.32 15.01 o -4 -8 1 28.53 -14.81 14.81 o -3 -8 1 267.06 328.22 25.02 o -2 -8 1 501.07 649.14 33.16 o -1 -8 1 106.02 81.15 16.58 o 0 -8 1 3.26 -5.71 5.71 o 1 -8 1 54.07 46.76 8.17 o 2 -8 1 305.35 295.92 24.13 o 3 -8 1 588.62 649.97 27.73 o 4 -8 1 759.66 749.44 30.65 o 5 -8 1 23.53 18.98 9.18 o 6 -8 1 59.43 64.02 10.63 o 7 -8 1 6.90 -8.97 8.97 o 8 -8 1 329.23 292.77 21.69 o -5 -7 1 48.44 50.67 16.06 o -4 -7 1 423.54 326.55 22.94 o -3 -7 1 90.01 89.67 15.85 o -2 -7 1 4.50 25.33 22.10 o -1 -7 1 724.21 696.70 30.76 o 0 -7 1 83.70 47.38 6.03 o 1 -7 1 785.09 825.07 34.64 o 2 -7 1 321.66 333.97 67.25 o 3 -7 1 884.85 903.02 22.59 o 4 -7 1 1342.83 1473.23 48.59 o 6 -7 1 944.48 861.21 34.41 o 7 -7 1 332.67 432.27 25.02 o 8 -7 1 37.99 73.40 15.64 o 9 -7 1 93.64 93.63 18.14 o -5 -6 1 118.15 120.11 18.35 o -4 -6 1 84.19 74.86 14.81 o -3 -6 1 290.06 243.14 17.93 o -2 -6 1 86.97 70.66 16.79 o -1 -6 1 176.09 165.89 8.62 o 0 -6 1 814.27 792.80 20.35 o 1 -6 1 365.59 340.01 11.42 o 2 -6 1 1905.51 1976.47 51.61 o 3 -6 1 437.17 378.17 11.47 o 4 -6 1 3.30 18.67 24.61 o 5 -6 1 173.98 140.34 11.26 o 6 -6 1 150.22 175.58 14.81 o 7 -6 1 16.98 54.84 11.26 o 8 -6 1 244.11 247.94 20.23 o 9 -6 1 37.42 50.05 17.10 o -6 -5 1 19.70 20.85 12.72 o -5 -5 1 179.58 169.11 19.81 o -4 -5 1 286.81 309.87 22.31 o -3 -5 1 20.05 13.38 6.41 o -2 -5 1 2980.60 2808.87 56.91 o -1 -5 1 181.76 165.19 10.01 o 0 -5 1 18.81 12.36 7.19 o 1 -5 1 972.24 988.41 30.86 o 2 -5 1 276.10 274.81 43.69 o 3 -5 1 866.82 784.86 28.15 o 4 -5 1 737.44 704.73 23.46 o 5 -5 1 35.75 20.02 13.03 o 6 -5 1 342.81 333.01 19.60 o 7 -5 1 46.50 58.60 11.68 o 8 -5 1 99.80 43.16 13.76 o 9 -5 1 433.38 378.89 27.11 o -7 -4 1 206.51 229.79 22.52 o -6 -4 1 524.54 594.92 33.16 o -5 -4 1 10.21 36.91 13.35 o -4 -4 1 261.24 251.69 18.98 o -3 -4 1 572.31 599.13 36.13 o -2 -4 1 720.46 814.80 21.11 o -1 -4 1 1005.33 1018.73 37.85 o 0 -4 1 1428.89 1502.91 31.26 o 1 -4 1 124.61 109.48 6.26 o 2 -4 1 4246.50 4184.97 77.72 o 3 -4 1 84.63 104.46 21.06 o 4 -4 1 159.09 168.41 7.21 o 5 -4 1 285.65 257.20 17.31 o 6 -4 1 42.97 14.39 8.76 o 7 -4 1 17.17 -8.55 8.55 o 8 -4 1 578.33 563.02 29.82 o 9 -4 1 79.67 80.70 19.60 o -7 -3 1 21.77 -12.30 12.30 o -6 -3 1 234.00 186.42 20.02 o -5 -3 1 505.08 500.67 26.90 o -4 -3 1 73.38 51.48 16.79 o -3 -3 1 345.50 304.41 10.77 o -2 -3 1 7001.85 6904.15 202.28 o -1 -3 1 96.68 82.05 3.56 o 0 -3 1 3596.31 3513.71 67.98 o 1 -3 1 8180.30 7408.05 188.71 o 2 -3 1 33.70 39.24 3.03 o 3 -3 1 2568.02 2910.96 55.79 o 4 -3 1 3791.49 3545.37 105.93 o 5 -3 1 296.88 359.64 13.03 o 6 -3 1 1088.82 1064.65 25.68 o 8 -3 1 73.15 46.50 16.68 o 9 -3 1 232.49 188.71 25.02 o -8 -2 1 18.04 -4.38 14.81 o -7 -2 1 417.73 446.66 27.94 o -6 -2 1 897.40 915.22 37.12 o -5 -2 1 483.85 465.94 16.87 o -4 -2 1 847.26 846.37 22.32 o -3 -2 1 117.09 101.80 14.28 o -2 -2 1 976.71 1050.64 37.57 o -1 -2 1 4494.22 4548.09 84.60 o 0 -2 1 96.63 97.80 4.80 o 1 -2 1 145.07 183.71 7.09 o 2 -2 1 234.50 256.23 41.91 o 3 -2 1 605.67 658.95 15.35 o 4 -2 1 552.12 524.69 26.90 o 5 -2 1 426.07 348.39 11.37 o 6 -2 1 138.16 132.03 9.28 o 7 -2 1 164.99 150.94 9.97 o 8 -2 1 14.51 28.57 15.01 o -8 -1 1 200.47 215.41 21.90 o -7 -1 1 228.60 209.78 19.60 o -6 -1 1 414.64 437.33 17.38 o -5 -1 1 456.34 480.20 16.13 o -4 -1 1 565.20 610.70 20.54 o -3 -1 1 11.09 18.48 9.80 o -2 -1 1 1240.90 1234.67 45.04 o -1 -1 1 1651.77 1662.97 28.07 o 0 -1 1 566.18 561.97 15.85 o 1 -1 1 2724.44 3292.61 85.08 o 2 -1 1 1853.31 2004.03 42.85 o 3 -1 1 708.16 692.81 18.66 o 4 -1 1 48.79 54.27 14.81 o 5 -1 1 1524.48 1627.33 35.59 o 6 -1 1 1602.07 1686.02 131.79 o 7 -1 1 54.71 36.97 11.26 o 8 -1 1 119.33 142.42 18.14 o -8 0 1 10.42 16.06 13.35 o -7 0 1 3.40 5.14 8.17 o -6 0 1 99.94 134.03 14.08 o -5 0 1 1909.46 1888.22 40.50 o -4 0 1 464.40 462.72 18.87 o -3 0 1 56.49 36.74 4.10 o -2 0 1 1761.33 1918.74 42.96 o -1 0 1 2969.55 3083.00 60.58 o 0 0 1 275.86 144.51 88.76 o 1 0 1 1565.45 1487.19 80.80 o 2 0 1 202.82 196.19 10.32 o 3 0 1 106.45 87.39 4.79 o 4 0 1 1939.91 1910.73 39.52 o 5 0 1 79.38 61.68 6.71 o 6 0 1 773.25 729.25 21.75 o 7 0 1 396.58 447.91 25.23 o 8 0 1 126.64 105.51 17.10 o -8 1 1 144.26 86.12 20.44 o -7 1 1 307.27 307.92 16.47 o -6 1 1 621.34 630.81 19.22 o -5 1 1 7.08 12.59 4.90 o -4 1 1 454.87 460.88 13.00 o -3 1 1 281.26 333.34 25.86 o -2 1 1 5374.71 5792.45 104.91 o -1 1 1 3752.56 3491.93 192.68 o 0 1 1 15435.01 13369.45 302.69 o 1 1 1 1.23 7.32 1.67 o 2 1 1 46.10 32.72 4.69 o 3 1 1 244.92 338.87 10.36 o 4 1 1 271.31 266.74 10.29 o 5 1 1 677.49 698.32 19.91 o 6 1 1 1099.71 1126.87 42.12 o 7 1 1 11.81 35.45 13.76 o 8 1 1 94.13 147.22 21.48 o -9 2 1 4.37 14.81 17.31 o -8 2 1 297.65 312.58 26.69 o -7 2 1 21.23 33.36 14.18 o -6 2 1 75.08 86.52 19.81 o -5 2 1 393.24 374.30 16.06 o -4 2 1 689.09 583.61 45.25 o -3 2 1 433.90 404.95 23.56 o -2 2 1 26285.52 23907.96 424.57 o -1 2 1 2945.13 3055.70 55.58 o 0 2 1 628.72 633.18 20.72 o 1 2 1 2264.46 2023.70 71.22 o 2 2 1 14.83 21.01 4.43 o 3 2 1 104.54 74.61 9.59 o 4 2 1 925.90 916.05 22.85 o 5 2 1 0.15 18.56 10.22 o 6 2 1 298.11 313.62 22.31 o 7 2 1 188.78 171.62 21.27 o -9 3 1 297.19 262.12 28.78 o -8 3 1 32.79 64.64 17.72 o -7 3 1 3.77 31.28 11.47 o -6 3 1 194.02 212.73 29.92 o -5 3 1 104.48 87.19 8.03 o -4 3 1 5219.93 5751.82 128.97 o -3 3 1 5420.72 5808.86 184.96 o -2 3 1 3898.47 4437.29 80.83 o -1 3 1 307.38 315.42 10.89 o 0 3 1 340.74 308.72 7.64 o 1 3 1 541.60 556.60 14.45 o 2 3 1 893.95 825.41 15.43 o 3 3 1 2694.92 2783.76 45.49 o 4 3 1 340.57 333.43 20.44 o 5 3 1 202.16 228.96 19.39 o 6 3 1 48.76 68.40 16.47 o 7 3 1 29.22 28.36 17.52 o -9 4 1 12.19 41.29 17.93 o -8 4 1 688.72 732.13 34.82 o -7 4 1 164.13 179.96 17.72 o -6 4 1 31.59 13.76 7.92 o -5 4 1 678.74 752.98 22.52 o -4 4 1 106.78 98.72 11.36 o -3 4 1 3669.95 4111.90 111.35 o -2 4 1 3368.35 3189.75 59.15 o -1 4 1 1588.86 1675.78 27.37 o 0 4 1 152.40 117.77 7.19 o 1 4 1 4302.46 4244.72 81.46 o 2 4 1 520.12 506.77 15.85 o 3 4 1 665.30 699.84 21.00 o 4 4 1 378.61 276.09 19.60 o 5 4 1 6.38 6.88 11.89 o 6 4 1 49.14 82.37 19.18 o -9 5 1 162.18 99.26 19.81 o -8 5 1 0.90 -10.01 10.01 o -7 5 1 137.62 96.76 12.51 o -6 5 1 280.53 206.23 15.01 o -5 5 1 21.81 21.06 7.72 o -4 5 1 1301.44 1520.35 48.38 o -3 5 1 1319.76 1411.47 42.33 o -2 5 1 1030.24 891.98 18.85 o -1 5 1 49.96 64.65 4.47 o 0 5 1 62.19 67.77 7.47 o 1 5 1 327.42 325.85 22.73 o 2 5 1 964.56 945.82 24.92 o 3 5 1 14.98 19.20 7.57 o 4 5 1 445.75 382.64 25.44 o 5 5 1 59.31 3.34 14.18 o 6 5 1 66.16 104.89 21.90 o -9 6 1 68.74 127.20 20.85 o -8 6 1 110.16 170.78 18.77 o -7 6 1 5.98 -10.01 10.01 o -6 6 1 445.72 434.36 22.31 o -5 6 1 2.85 11.68 6.46 o -4 6 1 15.83 26.48 7.30 o -3 6 1 1513.03 1483.49 30.24 o -2 6 1 578.45 523.36 23.39 o -1 6 1 204.53 238.43 14.96 o 0 6 1 1463.33 1598.75 63.25 o 1 6 1 655.98 631.50 58.07 o 2 6 1 509.99 568.14 23.46 o 3 6 1 710.13 768.55 51.19 o 4 6 1 289.38 278.44 34.41 o 5 6 1 114.43 90.08 20.23 o -9 7 1 0.97 -3.54 14.60 o -8 7 1 70.19 23.15 11.47 o -7 7 1 381.27 341.77 21.27 o -6 7 1 4.69 -6.46 6.46 o -5 7 1 241.44 210.82 14.39 o -4 7 1 51.88 41.70 8.13 o -3 7 1 28.41 22.52 6.05 o -2 7 1 1659.01 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