#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/33/2213370.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_2213370_Fobs loop_ _publ_author_name 'Fang, Hua' 'Ng, Seik Weng' _publ_section_title ; Bis(acetato-\kO)triaquacadmium 2-amino-4,6-dimethylpyrimidine tetrasolvate dihydrate ; _journal_coeditor_code HB2393 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1523 _journal_page_last m1524 _journal_volume 63 _journal_year 2007 _space_group_IT_number 13 _symmetry_space_group_name_Hall '-P 2yc' _symmetry_space_group_name_H-M 'P 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 91.444 _cell_angle_gamma 90.000 _cell_length_a 19.2869 _cell_length_b 6.7697 _cell_length_c 14.2238 _exptl_crystal_F_000 848.00 _reflns_d_resolution_high 0.7509 _[local]_cod_data_source_file hb2393Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 437.30 _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+1/2' '-x, -y, -z' 'x, -y, 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 1 0 0 6581.16 -0.43 0.43 o 2 0 0 2161.60 1955.90 98.87 o 3 0 0 49753.72 39538.54 1973.72 o 4 0 0 3629.02 3232.53 163.70 o 5 0 0 3511.55 2967.58 150.97 o 6 0 0 6556.10 6376.79 321.32 o 7 0 0 191.94 128.33 8.86 o 8 0 0 5948.91 5534.09 232.26 o 9 0 0 227.66 180.55 15.38 o 10 0 0 2868.23 2765.03 118.93 o 11 0 0 7759.71 7354.62 307.77 o 12 0 0 4050.35 3737.45 140.02 o 13 0 0 2503.91 2438.17 93.47 o 14 0 0 1109.08 1018.07 49.82 o 15 0 0 1169.43 1130.14 55.09 o 16 0 0 1072.33 998.28 50.11 o 17 0 0 2666.45 2353.18 130.57 o 18 0 0 504.48 450.86 36.65 o 19 0 0 650.73 629.26 70.65 o 20 0 0 1331.89 1269.28 79.46 o 21 0 0 1409.89 1396.00 86.91 o 22 0 0 685.20 704.17 51.28 o 23 0 0 59.09 80.68 14.32 o 24 0 0 137.89 133.06 19.20 o 0 1 0 888.25 164.32 38.36 o 1 1 0 1034.49 510.87 58.61 o 2 1 0 776.04 401.23 18.47 o 3 1 0 764.21 556.72 21.81 o 4 1 0 825.14 668.22 39.31 o 5 1 0 542.86 499.64 20.49 o 6 1 0 475.62 534.88 19.56 o 7 1 0 587.19 628.99 22.93 o 8 1 0 900.40 935.21 36.75 o 9 1 0 829.45 919.26 33.00 o 10 1 0 684.32 673.87 25.50 o 11 1 0 644.84 746.42 28.25 o 12 1 0 594.23 682.46 26.66 o 13 1 0 435.22 486.20 18.62 o 14 1 0 314.06 384.20 16.24 o 15 1 0 249.42 254.58 14.95 o 16 1 0 183.68 193.09 15.67 o 17 1 0 179.78 184.43 15.65 o 18 1 0 150.50 153.22 16.03 o 19 1 0 102.80 96.82 10.48 o 20 1 0 95.59 84.63 16.24 o 21 1 0 88.19 82.88 11.56 o 22 1 0 56.89 48.53 10.14 o 23 1 0 44.15 46.68 8.38 o 24 1 0 36.92 26.25 8.21 o 0 2 0 191232.05 213098.06 15324.92 o 1 2 0 1184.56 1713.31 130.22 o 2 2 0 2492.90 3325.01 177.64 o 3 2 0 11122.83 13066.10 462.67 o 4 2 0 23.30 21.59 2.37 o 5 2 0 584.20 568.47 23.83 o 6 2 0 3349.51 3805.80 137.94 o 7 2 0 348.64 425.67 20.80 o 8 2 0 4645.75 4889.06 176.77 o 9 2 0 602.49 517.12 30.33 o 10 2 0 2579.37 2481.98 93.14 o 11 2 0 5045.10 5050.40 183.95 o 12 2 0 1994.65 1845.25 123.97 o 13 2 0 928.67 875.66 41.19 o 14 2 0 250.11 258.72 19.38 o 15 2 0 113.84 151.67 11.03 o 16 2 0 60.78 72.65 7.83 o 17 2 0 485.60 456.81 34.51 o 18 2 0 1.48 9.39 5.05 o 19 2 0 6.71 12.49 5.35 o 20 2 0 188.10 196.30 16.50 o 21 2 0 334.99 373.30 24.07 o 22 2 0 131.54 148.88 16.00 o 23 2 0 3.49 11.51 5.99 o 24 2 0 13.81 5.66 6.25 o 0 3 0 2873.14 2909.57 219.30 o 1 3 0 3373.97 3046.61 229.11 o 2 3 0 2365.36 1957.34 106.47 o 3 3 0 2164.48 1787.09 98.26 o 4 3 0 2322.95 1975.15 75.18 o 5 3 0 1375.89 1368.86 47.49 o 6 3 0 1206.28 1116.05 44.74 o 7 3 0 1107.44 1073.85 43.71 o 8 3 0 1622.02 1654.40 64.10 o 9 3 0 1400.70 1460.86 57.79 o 10 3 0 884.08 912.38 38.89 o 11 3 0 998.91 1097.70 50.39 o 12 3 0 944.69 1056.53 61.40 o 13 3 0 716.10 755.29 34.43 o 14 3 0 544.84 587.61 28.61 o 15 3 0 433.77 415.88 20.77 o 16 3 0 352.61 338.65 20.36 o 17 3 0 415.28 398.44 37.80 o 18 3 0 393.89 348.05 21.51 o 19 3 0 273.06 246.56 17.92 o 20 3 0 296.05 271.91 19.84 o 21 3 0 309.40 278.55 21.01 o 22 3 0 199.33 184.58 16.28 o 23 3 0 158.59 131.04 13.49 o 24 3 0 133.24 173.48 29.20 o 0 4 0 13690.13 17362.81 1259.14 o 1 4 0 4198.21 4627.83 244.36 o 2 4 0 5136.29 5479.33 287.24 o 3 4 0 176.22 295.86 18.88 o 4 4 0 1092.31 1089.72 44.71 o 5 4 0 475.30 517.06 24.00 o 6 4 0 2998.70 3386.25 146.34 o 7 4 0 374.47 394.30 23.73 o 8 4 0 24.12 35.18 7.78 o 9 4 0 403.04 470.75 23.76 o 10 4 0 7.94 43.92 7.44 o 11 4 0 85.92 105.38 11.62 o 12 4 0 33.11 32.12 7.67 o 13 4 0 95.84 103.69 12.10 o 14 4 0 152.83 157.87 13.67 o 15 4 0 259.08 248.23 17.91 o 16 4 0 240.47 245.24 18.12 o 17 4 0 44.65 48.84 8.22 o 18 4 0 333.69 333.43 20.50 o 19 4 0 232.79 239.04 17.46 o 20 4 0 61.11 53.12 10.25 o 21 4 0 2.91 9.08 7.41 o 22 4 0 17.88 5.14 9.35 o 0 5 0 97.13 126.55 23.87 o 1 5 0 163.99 132.40 16.11 o 2 5 0 82.25 95.24 11.82 o 3 5 0 116.06 124.84 18.45 o 4 5 0 246.01 235.46 19.74 o 5 5 0 136.91 136.27 14.92 o 6 5 0 158.71 162.76 16.40 o 7 5 0 156.34 206.92 27.82 o 8 5 0 318.27 344.48 32.99 o 9 5 0 254.74 277.04 23.06 o 10 5 0 77.44 87.67 12.95 o 11 5 0 131.42 151.00 15.19 o 12 5 0 117.39 117.04 13.63 o 13 5 0 63.04 62.94 9.03 o 14 5 0 34.42 37.44 9.14 o 15 5 0 12.40 17.11 10.09 o 16 5 0 4.64 4.55 8.13 o 17 5 0 19.93 13.50 7.99 o 18 5 0 25.81 23.50 11.81 o 19 5 0 7.28 10.48 7.33 o 20 5 0 25.55 14.57 8.76 o 21 5 0 50.20 44.54 14.28 o 0 6 0 1932.78 1599.44 95.88 o 1 6 0 900.54 872.60 47.57 o 2 6 0 1313.56 1292.29 76.54 o 3 6 0 2.23 5.99 6.90 o 4 6 0 502.72 469.35 25.66 o 5 6 0 507.92 471.78 26.92 o 6 6 0 1420.67 1282.64 66.51 o 7 6 0 657.53 593.23 36.93 o 8 6 0 257.63 312.14 30.42 o 9 6 0 1024.40 942.95 53.41 o 10 6 0 411.93 470.76 35.92 o 11 6 0 132.37 157.25 20.62 o 12 6 0 308.61 325.40 30.23 o 13 6 0 244.75 217.84 25.06 o 14 6 0 161.02 147.67 20.16 o 15 6 0 178.66 196.03 24.12 o 16 6 0 120.80 154.83 20.62 o 17 6 0 47.33 68.53 13.72 o 18 6 0 124.00 152.42 20.89 o 19 6 0 99.94 100.92 18.02 o 0 7 0 86.21 54.35 20.46 o 1 7 0 63.08 58.54 14.92 o 2 7 0 85.95 86.32 25.36 o 3 7 0 61.60 52.28 11.90 o 4 7 0 21.49 13.36 9.38 o 5 7 0 38.47 52.65 12.56 o 6 7 0 31.87 28.16 10.99 o 7 7 0 21.51 0.67 13.82 o 8 7 0 1.73 4.74 8.42 o 9 7 0 3.15 4.78 8.30 o 10 7 0 26.70 25.19 9.90 o 11 7 0 8.07 10.12 7.93 o 12 7 0 5.61 21.59 8.94 o 13 7 0 13.78 11.57 8.37 o 14 7 0 16.45 21.73 11.20 o 15 7 0 26.97 6.28 17.26 o 16 7 0 37.36 13.23 11.98 o 0 8 0 329.13 250.42 46.25 o 1 8 0 135.12 155.86 44.76 o 2 8 0 202.77 136.36 23.91 o 3 8 0 14.73 18.61 12.73 o 4 8 0 30.20 33.69 14.01 o 5 8 0 27.38 33.48 13.78 o 6 8 0 96.05 86.85 15.90 o 7 8 0 17.76 20.08 15.31 o 8 8 0 0.08 4.03 24.62 o 9 8 0 71.01 60.95 12.95 o 10 8 0 6.93 -6.53 7.84 o 11 8 0 1.03 3.87 26.32 o -25 1 1 112.95 157.50 30.69 o -24 1 1 232.63 261.17 27.81 o -23 1 1 49.75 68.39 11.07 o -22 1 1 215.31 255.47 21.51 o -21 1 1 371.45 347.51 25.06 o -20 1 1 227.93 239.17 20.06 o -19 1 1 11.43 21.71 5.93 o -18 1 1 1425.22 1257.06 69.12 o -17 1 1 1149.53 1013.45 44.51 o -16 1 1 352.88 312.99 20.36 o -15 1 1 1454.01 1297.97 43.62 o -14 1 1 2041.81 1780.58 57.59 o -13 1 1 3940.15 3641.84 103.62 o -12 1 1 3108.37 2947.21 84.49 o -11 1 1 1585.39 1470.38 40.76 o -10 1 1 231.66 256.19 9.19 o -9 1 1 5682.80 5719.45 148.94 o -8 1 1 1343.81 1245.99 36.57 o -7 1 1 711.92 931.67 29.95 o -6 1 1 40.06 56.31 4.04 o -5 1 1 195.08 180.95 7.26 o -4 1 1 7162.11 7660.22 225.37 o -3 1 1 489.65 471.08 15.52 o -2 1 1 2695.59 2841.20 84.36 o -1 1 1 28323.50 34590.73 1757.03 o 0 1 1 5930.33 6801.72 401.53 o 1 1 1 5320.27 5823.04 188.07 o 2 1 1 8384.68 9440.39 471.50 o 3 1 1 7630.38 8017.66 285.15 o 4 1 1 12019.81 12584.25 444.02 o 5 1 1 178.03 158.73 9.20 o 6 1 1 3816.74 3903.21 140.68 o 7 1 1 6.73 9.79 3.14 o 8 1 1 17632.82 19141.74 676.77 o 9 1 1 2901.32 2811.31 103.89 o 10 1 1 308.59 346.25 17.34 o 11 1 1 4437.33 4529.38 165.29 o 12 1 1 324.90 300.65 16.57 o 13 1 1 421.46 303.64 17.65 o 14 1 1 171.25 238.44 16.75 o 15 1 1 287.73 304.68 19.68 o 16 1 1 90.10 120.20 12.53 o 17 1 1 1136.45 1011.72 45.09 o 18 1 1 1573.77 1443.26 61.14 o 19 1 1 182.94 218.21 16.59 o 20 1 1 1452.09 1355.89 59.23 o 21 1 1 1050.17 936.96 44.65 o 22 1 1 47.87 64.67 10.89 o 23 1 1 277.82 316.29 36.30 o 24 1 1 63.62 60.65 9.11 o -25 2 1 78.59 67.13 15.98 o -24 2 1 90.37 115.96 15.50 o -23 2 1 121.31 113.01 13.35 o -22 2 1 185.92 193.08 17.96 o -21 2 1 220.75 211.96 16.99 o -20 2 1 213.21 215.02 16.83 o -19 2 1 224.71 216.73 16.72 o -18 2 1 262.63 253.17 17.80 o -17 2 1 320.57 283.49 18.09 o -16 2 1 402.09 428.15 18.77 o -15 2 1 567.71 586.28 23.14 o -14 2 1 766.30 770.83 28.38 o -13 2 1 871.63 1005.87 38.40 o -12 2 1 1132.15 1244.10 41.84 o -11 2 1 1254.31 1461.53 52.31 o -10 2 1 1050.65 1191.48 43.09 o -9 2 1 1001.45 1054.42 39.30 o -8 2 1 814.15 863.48 35.25 o -7 2 1 735.40 679.44 24.93 o -6 2 1 747.91 681.09 28.03 o -5 2 1 1327.39 1149.03 44.30 o -4 2 1 2123.73 1846.72 78.32 o -3 2 1 3013.90 2112.66 110.83 o -2 2 1 2100.00 1465.92 79.34 o -1 2 1 3646.10 2524.88 187.12 o 0 2 1 4563.95 3236.72 240.83 o 1 2 1 757.03 521.94 46.67 o 2 2 1 672.82 476.97 42.41 o 4 2 1 772.13 685.33 27.69 o 5 2 1 965.64 837.23 53.37 o 6 2 1 1155.35 1062.47 41.57 o 7 2 1 1699.70 1853.03 69.72 o 8 2 1 1759.01 1910.83 74.38 o 9 2 1 1148.27 1271.91 105.67 o 10 2 1 1374.53 1360.96 76.87 o 11 2 1 1072.96 1065.32 44.00 o 12 2 1 622.50 619.97 28.47 o 13 2 1 501.77 469.95 23.40 o 14 2 1 403.40 427.77 22.52 o 15 2 1 396.92 419.13 22.56 o 16 2 1 453.78 442.55 23.70 o 17 2 1 471.14 471.64 25.23 o 18 2 1 355.62 346.13 20.87 o 19 2 1 368.68 342.52 21.44 o 20 2 1 310.74 314.63 20.98 o 21 2 1 226.96 223.41 24.73 o 22 2 1 156.79 164.42 16.92 o 23 2 1 102.20 102.72 12.69 o 24 2 1 86.65 67.83 23.47 o -24 3 1 16.43 27.92 13.00 o -23 3 1 13.45 23.33 7.56 o -22 3 1 2.40 2.29 7.96 o -21 3 1 0.68 6.02 6.37 o -20 3 1 52.25 54.57 9.39 o -19 3 1 366.80 401.72 24.56 o -18 3 1 10.99 14.99 5.03 o -17 3 1 9.52 16.46 4.95 o -16 3 1 291.33 269.42 16.46 o -15 3 1 49.14 53.18 7.03 o -14 3 1 2.07 7.13 3.71 o -13 3 1 76.57 72.82 8.68 o -12 3 1 96.58 146.23 11.85 o -11 3 1 1.48 13.77 4.33 o -10 3 1 707.71 677.20 27.55 o -9 3 1 1199.78 1171.68 43.17 o -8 3 1 361.66 420.93 20.57 o -7 3 1 306.56 304.11 16.60 o -6 3 1 7.39 17.46 4.46 o -5 3 1 44.32 59.51 7.75 o -4 3 1 796.48 1041.76 48.07 o -3 3 1 195.72 250.71 13.58 o -2 3 1 472.19 537.56 27.97 o -1 3 1 1848.36 1837.81 82.42 o 2 3 1 1619.45 1675.39 92.76 o 3 3 1 1491.55 1452.20 75.64 o 4 3 1 347.54 373.01 17.63 o 5 3 1 3229.74 3628.90 132.75 o 6 3 1 126.48 188.31 12.95 o 7 3 1 701.81 745.03 31.93 o 8 3 1 2041.06 2101.37 71.52 o 9 3 1 193.47 227.67 15.33 o 10 3 1 574.59 700.98 31.54 o 11 3 1 1136.66 1137.69 49.59 o 12 3 1 22.11 27.01 5.99 o 13 3 1 14.99 29.97 6.41 o 14 3 1 0.08 -3.05 4.47 o 15 3 1 5.48 12.86 5.63 o 16 3 1 136.96 132.33 15.07 o 17 3 1 37.42 39.56 8.28 o 18 3 1 80.01 86.29 10.46 o 19 3 1 179.47 174.61 15.56 o 20 3 1 58.37 60.77 9.61 o 21 3 1 29.60 36.68 8.14 o 22 3 1 123.59 116.17 12.67 o 23 3 1 2.11 13.62 6.84 o 24 3 1 29.99 57.12 15.13 o -22 4 1 145.84 130.68 23.92 o -21 4 1 172.58 148.73 17.39 o -20 4 1 147.46 138.50 25.92 o -19 4 1 141.58 117.25 12.97 o -18 4 1 151.10 135.14 12.12 o -17 4 1 155.53 156.10 12.98 o -16 4 1 172.20 164.07 13.21 o -15 4 1 221.39 229.04 15.79 o -14 4 1 256.35 265.14 17.80 o -13 4 1 269.93 294.21 19.21 o -12 4 1 329.44 321.36 27.57 o -11 4 1 387.00 415.52 20.27 o -10 4 1 238.31 243.68 15.98 o -9 4 1 197.02 230.70 16.98 o -8 4 1 226.57 271.81 18.28 o -7 4 1 154.57 162.54 13.91 o -6 4 1 234.16 260.25 16.63 o -5 4 1 581.00 585.25 62.02 o -4 4 1 980.33 848.68 41.96 o -3 4 1 1410.36 1182.58 69.91 o -2 4 1 657.77 647.03 61.98 o -1 4 1 1429.37 1322.60 106.51 o 0 4 1 2060.17 1864.03 109.07 o 1 4 1 195.91 217.24 16.34 o 2 4 1 220.36 190.88 17.96 o 3 4 1 401.63 437.85 24.52 o 4 4 1 335.21 316.05 16.94 o 5 4 1 435.42 343.30 22.12 o 6 4 1 543.76 515.19 29.09 o 7 4 1 1026.26 973.32 41.40 o 8 4 1 952.72 993.88 42.47 o 9 4 1 572.37 577.34 28.01 o 10 4 1 684.23 671.58 54.79 o 11 4 1 455.03 470.50 24.73 o 12 4 1 190.64 194.13 18.49 o 13 4 1 129.58 118.53 12.26 o 14 4 1 106.70 107.06 12.19 o 15 4 1 92.62 87.51 11.29 o 16 4 1 141.84 136.12 14.41 o 17 4 1 171.27 158.65 15.63 o 18 4 1 106.29 103.59 11.74 o 19 4 1 147.81 125.65 13.26 o 20 4 1 143.60 132.16 18.59 o 21 4 1 115.79 130.18 13.58 o 22 4 1 86.00 81.06 10.45 o -21 5 1 46.56 33.03 13.64 o -20 5 1 162.94 155.33 18.04 o -19 5 1 355.04 363.67 27.57 o -18 5 1 32.03 45.94 9.59 o -17 5 1 82.61 92.66 12.65 o -16 5 1 307.25 332.41 23.61 o -15 5 1 182.35 201.34 17.77 o -14 5 1 153.88 172.97 20.44 o -13 5 1 168.46 168.47 20.24 o -12 5 1 175.26 201.44 22.31 o -11 5 1 542.73 581.18 36.79 o -10 5 1 1797.18 1736.39 72.42 o -9 5 1 258.67 298.89 21.49 o -8 5 1 591.69 630.10 31.32 o -7 5 1 1886.33 1785.89 72.85 o -6 5 1 1191.73 1147.78 49.57 o -5 5 1 1066.75 1082.38 46.65 o -4 5 1 287.18 294.78 19.44 o -3 5 1 1183.42 1303.05 64.52 o -2 5 1 1250.44 1269.36 62.60 o -1 5 1 8.76 21.32 6.21 o 0 5 1 1160.19 1217.41 89.30 o 1 5 1 992.70 914.05 47.00 o 2 5 1 749.51 680.90 36.66 o 3 5 1 728.50 688.82 56.48 o 4 5 1 342.87 362.33 25.12 o 5 5 1 1220.46 1138.09 70.88 o 6 5 1 539.45 579.58 33.39 o 7 5 1 992.54 943.68 48.78 o 8 5 1 36.17 71.30 13.49 o 9 5 1 416.71 453.76 29.44 o 10 5 1 1621.37 1721.06 82.11 o 11 5 1 177.63 195.42 20.33 o 12 5 1 524.86 490.45 27.61 o 13 5 1 521.81 541.12 29.83 o 14 5 1 372.20 373.97 29.29 o 15 5 1 364.53 396.71 27.03 o 16 5 1 514.04 500.82 27.64 o 17 5 1 64.74 85.30 12.20 o 18 5 1 26.68 43.39 8.93 o 19 5 1 355.45 339.81 28.26 o 20 5 1 11.60 25.88 10.09 o -19 6 1 1.90 12.91 16.41 o -18 6 1 3.61 9.88 8.91 o -17 6 1 7.41 -2.36 10.03 o -16 6 1 8.35 13.82 9.07 o -15 6 1 5.80 10.77 8.34 o -14 6 1 6.69 9.00 8.66 o -13 6 1 7.47 24.95 9.99 o -12 6 1 1.92 9.66 8.14 o -11 6 1 0.15 11.50 8.28 o -10 6 1 4.82 24.16 9.21 o -9 6 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