#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/74/2217456.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_2217456_Fobs loop_ _publ_author_name 'Xing, Hui-Hui' 'Chen, Zi-Lu' 'Ng, Seik Weng' _publ_section_title ; (\m-6-Oxido-4-oxo-1,2-dihydropyrimidine-5-carboxylato-\k^4^O^5^,O^6^:O^2^,N^3^)bis[aquabis(4-oxido-2-oxo-1,2-dihydropyrimidin-3-ium-5-carboxylato-\k^2^O^4^,O^5^)(1,10-phenanthroline-\k^2^N,N')neodymium(III)] hexahydrate ; _journal_coeditor_code CI2552 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m419 _journal_page_last m420 _journal_volume 64 _journal_year 2008 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 118.711 _cell_angle_beta 90.010 _cell_angle_gamma 108.612 _cell_length_a 10.1980 _cell_length_b 12.8896 _cell_length_c 13.3383 _exptl_crystal_F_000 782.00 _reflns_d_resolution_high 0.7696 _[local]_cod_data_source_file ci2552Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P-1 Found C 37.37, H 3.07, N 12.62.' _shelx_refln_list_code 4 _shelx_f_calc_maximum 237.41 _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 1616.51 2294.12 46.47 o 2 0 0 219.99 403.00 38.18 o 3 0 0 255.22 264.56 35.37 o 4 0 0 7994.72 8081.76 138.30 o 5 0 0 661.17 571.76 38.75 o 6 0 0 2702.21 2563.73 74.43 o 7 0 0 340.96 333.14 33.66 o 8 0 0 2117.21 2055.02 101.78 o 9 0 0 2793.06 2548.78 121.03 o 10 0 0 635.84 708.28 81.02 o 11 0 0 970.13 1040.40 162.50 o 12 0 0 34.92 53.15 75.77 o -12 1 0 355.81 336.73 100.24 o -11 1 0 465.55 505.84 74.27 o -10 1 0 1307.90 1346.87 104.13 o -9 1 0 3306.99 3336.97 137.32 o -8 1 0 550.52 604.57 64.15 o -7 1 0 2602.84 2593.50 80.39 o -6 1 0 604.66 599.47 63.78 o -5 1 0 6283.64 6294.08 122.01 o -4 1 0 3446.78 4032.35 83.89 o -3 1 0 2073.08 2234.93 52.08 o -2 1 0 6176.55 7150.96 108.69 o -1 1 0 5752.74 7851.42 135.24 o 0 1 0 5262.32 4319.54 64.61 o 1 1 0 12683.31 16069.11 219.22 o 2 1 0 4643.85 4472.38 79.04 o 3 1 0 7557.92 8033.19 132.47 o 4 1 0 2094.54 1800.48 53.36 o 5 1 0 2879.36 2872.09 89.75 o 6 1 0 322.30 359.58 40.56 o 7 1 0 786.77 711.24 122.33 o 8 1 0 1973.30 2036.81 104.37 o 9 1 0 69.44 118.84 37.84 o 10 1 0 446.90 565.76 83.95 o 11 1 0 30.01 165.07 84.22 o -12 2 0 579.47 763.48 131.83 o -11 2 0 82.19 99.84 41.30 o -10 2 0 426.77 383.78 58.99 o -9 2 0 170.23 180.53 68.88 o -8 2 0 2338.99 2322.04 81.43 o -7 2 0 35.49 48.72 23.20 o -6 2 0 6148.35 6209.20 127.78 o -5 2 0 1402.10 1619.90 52.75 o -4 2 0 9866.95 9443.40 154.94 o -3 2 0 1605.16 1461.83 40.77 o -2 2 0 13447.76 16819.01 232.66 o -1 2 0 1249.83 715.22 30.01 o 0 2 0 2025.81 2284.29 45.36 o 1 2 0 14.75 39.17 11.29 o 2 2 0 2118.11 2147.42 52.74 o 3 2 0 6474.92 6312.58 115.93 o 4 2 0 8508.69 8686.80 154.36 o 5 2 0 4040.51 4011.77 96.58 o 6 2 0 194.02 168.07 71.22 o 7 2 0 2076.33 1901.09 96.77 o 8 2 0 300.59 316.44 52.15 o 9 2 0 1011.73 918.50 99.22 o 10 2 0 178.16 262.80 92.00 o 11 2 0 420.04 570.06 134.34 o -12 3 0 221.23 171.33 80.06 o -11 3 0 3285.89 3070.22 188.64 o -10 3 0 1129.09 1157.70 260.92 o -9 3 0 408.94 438.21 46.12 o -8 3 0 62.03 98.66 49.56 o -7 3 0 3665.77 3378.05 93.52 o -6 3 0 506.04 627.28 40.31 o -5 3 0 10740.56 10771.33 220.16 o -4 3 0 1385.05 1602.75 54.25 o -3 3 0 2798.72 3329.49 90.21 o -2 3 0 712.16 586.51 35.38 o -1 3 0 21341.51 22136.53 303.40 o 0 3 0 30.83 19.91 10.39 o 1 3 0 7994.03 9086.33 148.06 o 2 3 0 2286.80 2087.40 73.71 o 3 3 0 4045.01 4145.03 102.14 o 4 3 0 7427.46 8188.75 154.34 o 5 3 0 441.24 446.51 80.84 o 6 3 0 2699.31 2628.90 226.60 o 7 3 0 121.44 105.11 33.06 o 8 3 0 1501.91 1628.39 107.76 o 9 3 0 3.91 3.82 39.07 o 10 3 0 852.18 917.27 154.58 o -12 4 0 506.08 688.96 115.01 o -11 4 0 92.72 150.62 42.67 o -10 4 0 2296.86 2142.82 106.29 o -9 4 0 315.74 347.29 41.03 o -8 4 0 3069.66 2888.49 90.90 o -7 4 0 4.05 7.06 17.75 o -6 4 0 4123.31 4047.54 97.28 o -5 4 0 10.35 63.96 15.43 o -4 4 0 167.71 152.68 31.48 o -3 4 0 6387.36 6321.02 149.66 o -2 4 0 4568.19 4773.32 124.77 o -1 4 0 132.18 344.21 20.89 o 0 4 0 2724.07 2947.32 68.03 o 1 4 0 1087.73 1099.82 42.02 o 2 4 0 7325.40 7366.26 138.69 o 3 4 0 7183.67 7422.54 144.55 o 4 4 0 1361.93 1353.47 55.77 o 5 4 0 1457.12 1316.28 84.16 o 6 4 0 220.56 260.14 46.01 o 7 4 0 1744.09 1827.05 102.95 o 8 4 0 73.81 124.47 47.45 o 9 4 0 653.26 915.16 149.37 o 10 4 0 15.26 4.48 76.37 o -12 5 0 80.62 46.43 51.18 o -11 5 0 1288.31 1079.70 138.36 o -10 5 0 122.73 137.45 41.41 o -9 5 0 2143.66 2038.77 168.50 o -8 5 0 279.42 359.28 38.08 o -7 5 0 7500.78 7337.96 149.26 o -6 5 0 2939.55 2913.36 78.81 o -5 5 0 2945.58 2761.87 68.40 o -4 5 0 227.47 275.78 19.08 o -3 5 0 3459.64 3512.31 150.26 o -2 5 0 2615.11 2339.34 84.76 o -1 5 0 16711.59 17203.43 257.03 o 0 5 0 1609.46 1438.75 49.42 o 1 5 0 3984.29 4553.50 101.90 o 2 5 0 4464.42 4507.96 105.61 o 3 5 0 2409.61 2355.40 74.91 o 4 5 0 4196.14 3768.89 115.89 o 5 5 0 160.38 135.65 38.02 o 6 5 0 1001.05 1035.06 90.67 o 7 5 0 100.41 143.08 43.23 o 8 5 0 1136.03 1282.77 152.44 o 9 5 0 16.72 55.53 79.34 o -12 6 0 1576.21 1383.07 165.86 o -11 6 0 1.85 -57.31 40.56 o -10 6 0 3334.20 3017.47 325.36 o -9 6 0 90.09 151.98 38.73 o -8 6 0 4970.99 4655.21 190.99 o -7 6 0 1819.13 1867.90 94.24 o -6 6 0 4417.09 4083.93 235.83 o -5 6 0 1707.58 1677.76 83.36 o -4 6 0 1767.57 1927.78 85.01 o -3 6 0 934.12 853.77 60.27 o -2 6 0 3283.13 3266.38 115.92 o -1 6 0 4794.49 5200.11 107.55 o 0 6 0 479.03 458.41 44.22 o 1 6 0 1140.44 802.06 45.26 o 2 6 0 332.15 308.88 34.74 o 3 6 0 2616.13 2379.63 128.78 o 4 6 0 0.52 54.88 27.26 o 5 6 0 1329.36 1436.79 169.42 o 6 6 0 1.56 77.84 34.86 o 7 6 0 2194.58 2149.28 123.51 o 8 6 0 204.35 194.28 85.93 o 9 6 0 209.43 338.71 117.78 o -13 7 0 1243.63 1389.46 175.16 o -12 7 0 28.87 -4.29 54.87 o -11 7 0 1390.95 1271.00 104.07 o -10 7 0 106.94 151.79 43.27 o -9 7 0 2456.31 2488.79 121.01 o -8 7 0 1697.88 1694.94 97.81 o -7 7 0 3584.40 3571.36 139.87 o -6 7 0 81.26 85.00 30.91 o -5 7 0 3155.01 2704.03 178.62 o -4 7 0 3190.24 2907.27 121.28 o -3 7 0 1905.32 1669.96 120.45 o -2 7 0 5728.96 5765.80 168.80 o -1 7 0 148.03 156.92 23.79 o 0 7 0 3043.75 2587.29 79.50 o 1 7 0 16.14 54.21 21.59 o 2 7 0 3072.28 3240.14 97.43 o 3 7 0 282.82 315.72 47.84 o 4 7 0 2453.53 2507.47 118.23 o 5 7 0 32.50 -5.64 26.18 o 6 7 0 864.58 821.32 89.23 o 7 7 0 282.58 252.14 77.92 o 8 7 0 860.48 974.52 168.50 o -12 8 0 1268.01 1151.78 162.30 o -11 8 0 5.44 -9.45 34.85 o -10 8 0 1688.53 1812.18 117.27 o -9 8 0 248.03 284.45 56.77 o -8 8 0 1864.45 1654.12 100.03 o -7 8 0 2258.77 1977.43 106.62 o -6 8 0 3314.85 3466.19 138.47 o -5 8 0 4508.52 4467.20 407.49 o -4 8 0 360.69 325.34 51.88 o -3 8 0 2429.91 2335.63 107.60 o -2 8 0 386.33 374.70 51.80 o -1 8 0 2208.65 1757.49 92.63 o 0 8 0 75.53 113.66 25.41 o 1 8 0 2030.79 2043.69 78.57 o 2 8 0 0.91 44.43 22.95 o 3 8 0 2404.95 2502.66 117.19 o 4 8 0 265.60 366.76 58.84 o 5 8 0 1007.92 1078.76 100.84 o 6 8 0 118.16 155.07 45.20 o 7 8 0 439.69 549.48 124.11 o -12 9 0 176.55 152.39 55.55 o -11 9 0 664.94 763.46 95.38 o -10 9 0 94.03 119.78 64.79 o -9 9 0 1384.97 1539.71 118.32 o -8 9 0 1188.13 1227.56 105.66 o -7 9 0 1010.14 1099.29 96.33 o -6 9 0 2209.12 2120.45 196.56 o -5 9 0 129.48 98.31 40.86 o -4 9 0 8123.58 7574.37 223.40 o -3 9 0 10.96 49.67 33.44 o -2 9 0 1056.17 1174.90 91.13 o -1 9 0 207.05 201.73 43.78 o 0 9 0 1790.04 1796.52 101.30 o 1 9 0 13.11 9.50 25.56 o 2 9 0 1999.91 2197.59 172.85 o 3 9 0 77.01 186.16 44.99 o 4 9 0 538.77 558.70 73.06 o 5 9 0 143.26 125.50 43.62 o 6 9 0 452.67 539.70 82.67 o -12 10 0 746.89 911.00 150.82 o -11 10 0 482.94 588.13 92.62 o -10 10 0 527.29 596.18 112.61 o -9 10 0 838.89 1046.17 227.59 o -8 10 0 1560.65 1360.60 116.20 o -7 10 0 1729.49 1609.11 114.71 o -6 10 0 1280.30 1371.62 143.17 o -5 10 0 1615.92 1561.64 113.43 o -4 10 0 6.28 65.23 36.63 o -3 10 0 9083.13 9005.36 285.69 o -2 10 0 151.80 290.45 123.03 o -1 10 0 1594.00 1469.34 105.49 o 0 10 0 0.43 48.32 33.90 o 1 10 0 1828.23 1829.19 107.74 o 2 10 0 1.44 -6.99 43.39 o 3 10 0 1235.56 1325.62 166.52 o 4 10 0 33.92 155.51 65.95 o 5 10 0 597.33 578.83 123.19 o -11 11 0 374.84 291.18 76.85 o -10 11 0 584.47 516.10 90.19 o -9 11 0 913.65 840.70 103.52 o -8 11 0 1596.54 1386.23 176.94 o -7 11 0 858.61 827.43 88.75 o -6 11 0 2058.40 1786.54 185.91 o -5 11 0 454.60 463.85 74.57 o -4 11 0 1423.97 1485.42 116.18 o -3 11 0 15.33 58.18 50.65 o -2 11 0 1698.60 1842.58 113.46 o -1 11 0 130.99 180.45 50.09 o 0 11 0 1195.08 1191.54 105.10 o 1 11 0 218.92 275.93 80.39 o 2 11 0 644.66 628.82 119.83 o 3 11 0 268.07 347.02 95.23 o 4 11 0 223.14 362.39 104.13 o -11 12 0 464.16 298.03 79.02 o -10 12 0 182.17 154.50 63.61 o -9 12 0 1437.60 1904.39 211.03 o -8 12 0 78.06 102.46 70.70 o -7 12 0 853.80 863.00 139.02 o -6 12 0 40.50 139.36 54.92 o -5 12 0 1976.73 1937.43 188.55 o -4 12 0 1.91 114.09 44.28 o -3 12 0 1357.71 1350.60 117.39 o -2 12 0 37.91 87.90 42.55 o -1 12 0 1296.98 1273.37 114.08 o 0 12 0 584.98 683.75 129.52 o 1 12 0 688.29 851.46 150.82 o 2 12 0 362.22 409.67 109.67 o 3 12 0 133.34 170.21 95.36 o -9 13 0 76.53 90.53 63.00 o -7 13 0 2.43 -9.10 48.15 o -6 13 0 1773.97 1446.51 172.26 o -5 13 0 15.26 11.07 42.57 o -4 13 0 1762.87 1918.04 199.82 o -3 13 0 161.10 130.27 60.34 o -2 13 0 1238.85 1356.23 121.67 o -1 13 0 417.62 496.06 125.50 o 0 13 0 608.04 911.47 161.57 o 1 13 0 349.65 334.36 109.80 o -7 14 0 594.23 546.58 132.03 o -6 14 0 238.83 208.83 79.60 o -5 14 0 1301.62 1359.92 189.01 o -4 14 0 212.64 154.56 65.07 o -3 14 0 489.50 718.18 123.06 o -2 14 0 369.73 445.12 84.87 o -1 14 0 452.51 485.05 135.06 o 4 -15 1 698.96 825.93 110.41 o 5 -15 1 199.26 290.77 114.22 o 0 -14 1 3.21 30.47 79.07 o 1 -14 1 887.09 943.66 107.67 o 2 -14 1 17.21 52.91 49.62 o 3 -14 1 935.03 1022.91 114.26 o 4 -14 1 448.49 463.47 83.37 o 5 -14 1 896.92 995.42 171.60 o 6 -14 1 607.31 429.99 146.57 o 7 -14 1 287.96 236.97 65.72 o 8 -14 1 297.27 257.24 70.94 o -2 -13 1 602.64 622.29 134.27 o -1 -13 1 5.20 75.25 69.64 o 0 -13 1 1101.50 1196.83 169.88 o 1 -13 1 3.19 68.38 74.69 o 2 -13 1 1838.84 1743.45 134.03 o 3 -13 1 476.57 470.99 78.61 o 4 -13 1 1018.84 1093.74 111.47 o 5 -13 1 782.81 896.00 103.96 o 6 -13 1 744.50 685.28 86.77 o 7 -13 1 1052.05 833.12 140.67 o 8 -13 1 399.92 388.40 93.25 o 9 -13 1 790.53 613.13 93.02 o 10 -13 1 388.06 449.24 89.85 o -2 -12 1 62.46 71.55 61.40 o -1 -12 1 955.54 1188.19 158.01 o 0 -12 1 2.37 26.21 36.81 o 1 -12 1 1933.66 1790.65 127.42 o 2 -12 1 672.60 677.63 91.57 o 3 -12 1 910.30 1228.78 112.55 o 4 -12 1 1417.47 1417.45 174.04 o 5 -12 1 478.91 492.36 77.25 o 6 -12 1 984.74 1128.03 160.02 o 7 -12 1 16.91 21.15 42.51 o 8 -12 1 927.21 690.80 87.34 o 9 -12 1 397.28 459.53 81.10 o 10 -12 1 1595.19 1887.16 146.38 o 11 -12 1 1.52 29.47 55.29 o -4 -11 1 562.92 602.57 118.64 o -3 -11 1 3.58 3.76 47.68 o -2 -11 1 371.25 480.23 100.64 o -1 -11 1 339.34 329.57 57.59 o 0 -11 1 1306.58 1371.08 212.45 o 1 -11 1 1223.78 1070.71 96.74 o 2 -11 1 158.52 222.79 50.43 o 3 -11 1 1828.65 1948.68 114.71 o 4 -11 1 3299.49 3252.04 149.57 o 5 -11 1 4063.78 3801.96 161.95 o 6 -11 1 35.36 62.67 37.07 o 7 -11 1 2036.39 2034.17 168.43 o 8 -11 1 105.85 70.31 65.98 o 9 -11 1 2898.68 2669.97 145.33 o 10 -11 1 3.94 -7.12 46.26 o 11 -11 1 1051.22 1033.45 115.84 o 12 -11 1 24.59 -8.49 60.47 o -6 -10 1 27.05 -2.51 70.56 o -5 -10 1 1024.60 1130.18 106.97 o -4 -10 1 299.35 242.89 72.41 o -3 -10 1 1833.19 1692.30 170.54 o -2 -10 1 1103.06 1103.97 140.54 o -1 -10 1 1698.02 1677.27 101.46 o 0 -10 1 1207.31 1079.17 127.71 o 1 -10 1 667.15 567.99 68.97 o 2 -10 1 1433.29 1544.45 102.40 o 3 -10 1 1233.73 1377.26 115.18 o 4 -10 1 3526.82 3979.47 390.08 o 5 -10 1 1459.12 1399.64 105.65 o 6 -10 1 5587.45 5510.39 194.82 o 7 -10 1 1.24 -12.43 30.64 o 8 -10 1 3589.96 3206.03 242.52 o 9 -10 1 6.50 24.21 37.88 o 10 -10 1 1147.15 1356.66 132.42 o 11 -10 1 41.61 50.21 46.13 o 12 -10 1 987.06 990.27 183.63 o -7 -9 1 85.21 162.23 91.27 o -6 -9 1 565.83 550.21 112.11 o -5 -9 1 148.83 164.57 44.79 o -4 -9 1 467.32 564.05 70.14 o -3 -9 1 1739.27 1900.34 103.51 o -2 -9 1 545.28 547.91 59.34 o -1 -9 1 1046.11 1162.16 86.42 o 0 -9 1 1198.54 1150.45 86.10 o 1 -9 1 820.43 1011.45 80.16 o 2 -9 1 458.00 407.07 76.60 o 3 -9 1 2806.35 2420.91 112.96 o 4 -9 1 1236.68 1469.95 89.65 o 5 -9 1 2418.92 2302.20 112.11 o 6 -9 1 286.02 313.29 55.88 o 7 -9 1 1568.89 1532.04 106.08 o 8 -9 1 28.84 56.63 38.25 o 9 -9 1 1942.10 1779.28 116.07 o 10 -9 1 773.67 771.49 88.97 o 11 -9 1 749.48 787.21 90.89 o 12 -9 1 151.01 242.89 87.12 o -8 -8 1 105.89 237.28 107.23 o -7 -8 1 1339.70 1139.25 162.50 o -6 -8 1 334.80 489.59 71.29 o -5 -8 1 167.91 328.97 56.15 o -4 -8 1 825.74 829.58 81.34 o -3 -8 1 189.11 211.15 40.35 o -2 -8 1 1297.56 1330.80 64.27 o -1 -8 1 1217.31 1207.77 122.88 o 0 -8 1 2987.41 3152.64 243.50 o 1 -8 1 180.63 120.12 38.07 o 2 -8 1 4343.61 4760.53 155.96 o 3 -8 1 751.43 721.02 65.84 o 4 -8 1 3760.98 3344.63 127.98 o 5 -8 1 53.31 125.82 43.23 o 6 -8 1 2927.09 2455.36 112.01 o 7 -8 1 10.16 15.02 29.65 o 8 -8 1 3943.92 3809.30 235.67 o 9 -8 1 243.13 305.52 58.38 o 10 -8 1 872.69 918.72 151.42 o 11 -8 1 957.83 1043.53 100.27 o 12 -8 1 855.47 1082.74 159.86 o 13 -8 1 442.20 309.63 100.44 o -8 -7 1 686.60 867.55 153.20 o -7 -7 1 880.50 1035.65 148.45 o -6 -7 1 1836.24 1893.49 110.14 o -5 -7 1 989.62 1035.04 90.38 o -4 -7 1 698.42 766.94 73.67 o -3 -7 1 2225.15 2298.13 177.68 o -2 -7 1 1193.86 1022.77 55.20 o -1 -7 1 455.90 456.58 40.10 o 0 -7 1 325.16 376.59 50.34 o 1 -7 1 6812.24 6551.10 129.86 o 2 -7 1 15.61 17.89 9.47 o 3 -7 1 5983.48 5985.94 169.27 o 4 -7 1 82.12 67.98 48.54 o 5 -7 1 3889.36 3755.72 131.20 o 6 -7 1 636.21 566.79 60.15 o 7 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