#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/29/2212910.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_2212910_Fobs loop_ _publ_author_name 'Li, Wei' 'Long, Qiao-Yun' 'Liu, Hong-Wei' _publ_section_title ; Methyl 6-methyl-2-thioxo-4-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydropyrimidine-5-carboxylate ; _journal_coeditor_code HG2173 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1745 _journal_page_last o1746 _journal_volume 63 _journal_year 2007 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 98.522 _cell_angle_gamma 90.000 _cell_length_a 23.5886 _cell_length_b 7.2610 _cell_length_c 20.2331 _exptl_crystal_F_000 1488.00 _reflns_d_resolution_high 0.7588 _[local]_cod_data_source_file hg2173Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' _r61219g' _shelx_refln_list_code 4 _shelx_f_calc_maximum 309.01 _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+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -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 2295.77 2189.51 33.09 o 4 0 0 23580.61 23291.15 239.25 o 6 0 0 48224.68 46253.84 416.68 o 10 0 0 9444.16 8795.52 205.47 o 12 0 0 4895.80 4966.99 62.04 o 14 0 0 27217.68 26137.00 407.27 o 16 0 0 7724.19 6856.74 373.84 o 18 0 0 459.43 514.34 13.89 o 20 0 0 10563.10 11008.71 274.67 o 22 0 0 4758.79 4868.61 129.76 o 24 0 0 2058.22 2385.23 248.75 o 26 0 0 49.90 73.87 38.66 o 28 0 0 2299.78 2461.37 139.64 o 30 0 0 133.09 183.00 88.10 o 1 1 0 2206.81 2021.77 24.43 o 3 1 0 6524.11 6142.75 61.08 o 5 1 0 5363.11 5210.80 62.13 o 7 1 0 267.83 259.81 8.63 o 9 1 0 25990.47 26181.27 249.51 o 11 1 0 4776.55 5201.30 47.96 o 13 1 0 6898.80 7013.10 74.33 o 15 1 0 62.00 77.18 8.69 o 17 1 0 2090.77 1966.81 21.09 o 19 1 0 968.81 919.87 53.22 o 21 1 0 2487.67 2227.17 62.80 o 23 1 0 7.47 24.00 16.74 o 25 1 0 1222.18 1133.32 48.18 o 27 1 0 33.83 19.37 14.56 o 29 1 0 31.01 37.79 20.84 o 0 2 0 16964.30 16501.09 153.15 o 2 2 0 7528.74 7683.81 112.59 o 4 2 0 30.92 34.87 19.39 o 6 2 0 6671.09 6134.03 154.06 o 8 2 0 3269.93 3383.96 56.71 o 10 2 0 333.14 382.49 18.35 o 12 2 0 12338.63 13218.66 138.43 o 14 2 0 843.87 787.12 21.96 o 16 2 0 1584.14 1664.56 48.93 o 18 2 0 2482.34 2704.67 75.98 o 20 2 0 3255.77 3286.60 90.50 o 22 2 0 651.85 744.14 32.95 o 24 2 0 736.79 833.01 89.88 o 26 2 0 1131.08 1199.14 43.29 o 28 2 0 35.21 31.93 17.61 o 30 2 0 0.60 14.97 24.44 o 1 3 0 2502.68 3068.44 55.62 o 3 3 0 6347.76 5688.52 71.87 o 5 3 0 652.34 484.81 33.39 o 7 3 0 9118.04 10324.05 204.34 o 9 3 0 1855.69 1868.75 54.32 o 11 3 0 276.03 295.85 27.21 o 13 3 0 2.88 17.07 9.53 o 15 3 0 835.40 837.78 49.48 o 17 3 0 508.13 512.46 22.08 o 19 3 0 162.71 135.70 29.61 o 21 3 0 76.50 51.63 30.96 o 23 3 0 1.14 14.23 14.91 o 25 3 0 793.72 633.54 163.73 o 27 3 0 121.11 59.23 30.36 o 29 3 0 703.36 514.83 219.11 o 0 4 0 334.48 363.68 71.89 o 2 4 0 15063.66 14977.49 214.41 o 4 4 0 555.11 764.47 28.96 o 6 4 0 2264.76 2222.36 73.21 o 8 4 0 1188.34 1478.61 48.97 o 10 4 0 218.17 330.99 32.16 o 12 4 0 788.99 768.42 41.44 o 14 4 0 351.67 264.46 37.81 o 16 4 0 7.82 6.59 9.95 o 18 4 0 364.02 338.50 54.21 o 20 4 0 1099.64 1129.19 60.91 o 22 4 0 1165.22 1144.52 91.75 o 24 4 0 104.03 83.49 40.92 o 26 4 0 1417.17 1401.66 96.65 o 1 5 0 4196.80 4155.31 81.65 o 3 5 0 5640.72 6112.67 109.71 o 5 5 0 650.86 640.96 34.08 o 7 5 0 687.95 611.05 58.35 o 9 5 0 661.88 750.11 76.61 o 11 5 0 2569.13 2409.67 119.83 o 13 5 0 4108.32 4136.83 127.00 o 15 5 0 386.04 485.67 53.00 o 17 5 0 43.67 52.73 18.18 o 19 5 0 393.35 378.24 40.02 o 21 5 0 5.61 34.14 25.84 o 23 5 0 307.43 298.11 104.07 o 25 5 0 35.93 23.95 32.06 o 0 6 0 3497.95 3512.15 106.68 o 2 6 0 209.28 233.67 40.85 o 4 6 0 123.61 82.89 16.64 o 6 6 0 2204.91 1833.95 195.83 o 8 6 0 32.25 103.25 34.17 o 10 6 0 240.97 261.57 60.70 o 12 6 0 1640.25 1629.84 65.78 o 14 6 0 922.09 799.61 77.09 o 16 6 0 1467.06 1442.28 104.10 o 18 6 0 2.22 33.37 22.60 o 20 6 0 0.04 2.67 21.22 o 22 6 0 591.18 731.24 219.75 o 1 7 0 5851.23 5619.50 96.41 o 3 7 0 381.32 452.80 51.82 o 5 7 0 1332.02 1436.09 102.95 o 7 7 0 105.17 107.33 33.43 o 9 7 0 13.77 36.16 22.04 o 11 7 0 384.20 410.20 52.57 o 13 7 0 746.56 724.49 134.19 o 15 7 0 543.46 529.06 92.96 o 17 7 0 9.68 33.29 11.09 o 19 7 0 691.68 913.20 141.26 o 0 8 0 92.82 86.85 67.76 o 2 8 0 9.56 19.33 20.77 o 4 8 0 75.75 66.98 27.75 o 6 8 0 332.33 253.18 77.44 o 8 8 0 9.45 42.73 26.49 o 10 8 0 134.29 91.69 40.66 o 12 8 0 0.46 44.97 22.47 o 14 8 0 4.42 40.91 21.23 o 16 8 0 26.57 22.86 21.41 o 1 9 0 1441.33 1821.73 141.92 o 3 9 0 1129.75 1262.72 115.74 o 5 9 0 445.95 388.84 128.92 o 7 9 0 290.37 200.42 112.92 o 9 9 0 94.00 109.39 38.68 o -29 1 1 546.89 528.51 58.47 o -27 1 1 1069.04 1027.47 40.81 o -25 1 1 151.18 147.08 25.62 o -23 1 1 177.41 135.53 36.44 o -21 1 1 242.48 217.93 27.59 o -19 1 1 915.91 915.76 44.51 o -17 1 1 739.02 790.34 51.37 o -15 1 1 10512.81 11188.57 152.33 o -13 1 1 13014.06 12840.85 111.94 o -11 1 1 3085.30 2916.72 45.57 o -9 1 1 103.51 154.26 9.41 o -7 1 1 33.75 49.08 7.63 o -5 1 1 11.99 11.13 5.03 o -3 1 1 1148.15 1094.68 17.51 o -1 1 1 245.62 215.98 7.30 o 1 1 1 25761.16 23727.72 191.25 o 3 1 1 9809.50 9453.54 144.13 o 5 1 1 41707.80 42103.38 327.24 o 7 1 1 18956.40 18157.29 139.75 o 9 1 1 7422.73 7333.58 71.24 o 11 1 1 6980.97 7540.56 78.10 o 13 1 1 1261.97 1541.40 28.04 o 15 1 1 1064.35 938.76 24.75 o 17 1 1 92.00 138.93 14.12 o 19 1 1 12600.87 12838.85 215.79 o 21 1 1 372.96 411.51 72.00 o 23 1 1 1597.64 1599.86 65.45 o 25 1 1 135.10 126.61 26.30 o 27 1 1 438.13 329.90 67.45 o 29 1 1 1440.82 1475.79 86.81 o -30 2 1 99.28 103.54 27.88 o -28 2 1 57.47 71.74 27.33 o -26 2 1 176.05 220.95 38.05 o -24 2 1 8.67 32.07 16.79 o -22 2 1 996.96 962.59 43.48 o -20 2 1 18.99 24.71 13.44 o -18 2 1 1744.29 1626.18 40.58 o -16 2 1 1859.59 1850.84 36.45 o -14 2 1 4355.22 4187.66 81.27 o -12 2 1 3214.46 3563.36 62.06 o -10 2 1 2272.06 2435.73 49.99 o -8 2 1 9769.44 10057.14 69.31 o -6 2 1 105.01 139.01 11.49 o -4 2 1 4833.79 4651.70 67.43 o -2 2 1 20803.18 20054.69 177.22 o 0 2 1 20758.30 19181.61 349.34 o 2 2 1 918.71 896.37 20.26 o 4 2 1 4.03 7.61 12.38 o 6 2 1 30985.47 29252.93 419.15 o 8 2 1 2036.04 1881.37 63.12 o 10 2 1 1530.93 1512.32 45.77 o 12 2 1 2.46 5.98 7.05 o 14 2 1 43.30 23.76 11.52 o 16 2 1 2076.76 2019.00 37.34 o 18 2 1 6074.02 6333.23 93.84 o 20 2 1 289.36 259.25 51.18 o 22 2 1 840.80 711.64 33.54 o 24 2 1 78.60 46.93 26.04 o 26 2 1 537.33 577.84 56.50 o 28 2 1 0.19 21.08 17.26 o -29 3 1 395.23 388.76 156.05 o -27 3 1 439.01 356.10 120.49 o -25 3 1 392.44 339.56 125.19 o -23 3 1 407.57 390.33 70.88 o -21 3 1 1115.10 1196.25 80.97 o -19 3 1 26.93 35.02 10.80 o -17 3 1 908.44 872.86 26.08 o -15 3 1 4092.59 4088.04 56.67 o -13 3 1 4476.22 4639.44 79.42 o -11 3 1 3044.32 2843.74 74.42 o -9 3 1 311.59 200.06 21.61 o -7 3 1 1635.33 1701.94 52.80 o -5 3 1 1095.25 1284.14 43.44 o -3 3 1 57.17 40.05 9.63 o -1 3 1 4369.71 5089.08 77.12 o 1 3 1 1269.11 1240.65 34.92 o 3 3 1 1166.29 1039.90 41.45 o 5 3 1 1950.24 2014.62 62.25 o 7 3 1 29835.38 34014.33 795.12 o 9 3 1 10.50 32.28 10.99 o 11 3 1 4912.23 5173.63 113.26 o 13 3 1 1130.04 1040.52 30.26 o 15 3 1 352.92 399.13 34.17 o 17 3 1 3736.51 3715.00 70.59 o 19 3 1 148.48 110.82 28.02 o 21 3 1 3362.81 3360.66 107.26 o 23 3 1 2.52 20.91 16.98 o 25 3 1 72.27 61.89 36.28 o 27 3 1 91.65 30.56 30.94 o -28 4 1 38.75 82.04 35.28 o -26 4 1 356.22 360.35 103.73 o -24 4 1 158.90 125.87 57.30 o -22 4 1 145.25 114.27 49.63 o -20 4 1 1233.67 1413.10 73.23 o -18 4 1 2897.38 2990.16 151.23 o -16 4 1 1126.45 1119.40 36.69 o -14 4 1 925.98 925.88 47.35 o -12 4 1 42.97 31.71 11.62 o -10 4 1 93.72 51.27 18.25 o -8 4 1 1225.86 1149.48 41.74 o -6 4 1 576.67 602.10 30.80 o -4 4 1 715.93 588.09 25.89 o -2 4 1 289.56 384.32 28.51 o 0 4 1 1519.78 1686.00 44.80 o 2 4 1 4540.50 4503.76 74.12 o 4 4 1 1932.34 2425.94 42.13 o 6 4 1 7.29 5.02 14.37 o 8 4 1 339.38 305.43 57.95 o 10 4 1 798.63 699.60 34.46 o 12 4 1 3546.62 3386.37 57.96 o 14 4 1 6417.11 6569.51 107.12 o 16 4 1 1849.00 1820.17 59.90 o 18 4 1 3.10 11.93 8.35 o 20 4 1 0.41 17.00 14.35 o 22 4 1 224.01 221.02 91.15 o 24 4 1 324.14 344.02 124.98 o 26 4 1 500.00 394.01 177.99 o -25 5 1 22.63 70.41 37.93 o -23 5 1 1.28 41.53 26.01 o -21 5 1 139.70 203.05 55.14 o -19 5 1 1477.50 1680.62 115.05 o -17 5 1 2118.57 2046.30 77.05 o -15 5 1 1659.02 1695.93 54.69 o -13 5 1 7544.14 7482.30 201.85 o -11 5 1 201.98 202.27 25.24 o -9 5 1 789.44 728.32 41.96 o -7 5 1 339.50 307.85 62.67 o -5 5 1 1261.28 1197.31 34.07 o -3 5 1 13.93 29.43 13.72 o -1 5 1 2257.50 2302.67 52.64 o 1 5 1 1756.69 1806.64 48.03 o 3 5 1 67.14 124.99 19.30 o 5 5 1 2449.05 2294.23 69.78 o 7 5 1 1726.51 1636.96 76.83 o 9 5 1 2426.70 2542.19 68.16 o 11 5 1 325.26 319.56 48.74 o 13 5 1 6002.43 6302.54 156.84 o 15 5 1 1000.50 766.89 55.69 o 17 5 1 2997.40 3126.61 69.53 o 19 5 1 341.61 366.69 74.21 o 21 5 1 8.93 20.10 31.17 o 23 5 1 0.10 47.52 52.87 o 25 5 1 132.19 179.85 77.94 o -24 6 1 58.87 52.34 44.10 o -22 6 1 38.48 25.94 31.28 o -20 6 1 46.30 28.65 21.70 o -18 6 1 1004.74 1017.03 55.87 o -16 6 1 635.51 701.62 55.28 o -14 6 1 3315.54 3622.66 107.17 o -12 6 1 1799.96 1988.57 127.09 o -10 6 1 145.50 117.10 45.71 o -8 6 1 1403.28 1338.22 73.64 o -6 6 1 99.44 131.70 39.79 o -4 6 1 1166.57 1251.07 73.03 o -2 6 1 190.94 197.92 28.84 o 0 6 1 19.80 29.35 16.70 o 2 6 1 327.80 362.10 60.00 o 4 6 1 6437.84 6758.43 125.78 o 6 6 1 1257.94 1104.32 69.30 o 8 6 1 11685.70 11583.21 300.93 o 10 6 1 219.82 198.74 40.51 o 12 6 1 65.33 98.46 30.02 o 14 6 1 173.77 178.52 35.92 o 16 6 1 347.97 304.26 61.38 o 18 6 1 302.91 232.91 54.59 o 20 6 1 1038.00 1156.11 170.51 o 22 6 1 941.57 1029.83 228.13 o -21 7 1 2.44 5.62 23.09 o -19 7 1 315.30 253.04 70.30 o -17 7 1 49.84 33.43 18.04 o -15 7 1 10.55 27.27 21.38 o -13 7 1 286.06 306.53 56.54 o -11 7 1 0.86 11.57 20.52 o -9 7 1 0.53 33.16 23.52 o -7 7 1 1062.60 1184.07 62.99 o -5 7 1 1439.59 1437.22 68.19 o -3 7 1 538.33 494.32 69.35 o -1 7 1 264.54 235.67 36.91 o 1 7 1 1435.21 1411.14 51.37 o 3 7 1 22.01 24.25 11.00 o 5 7 1 3375.76 3337.51 215.89 o 7 7 1 248.28 298.25 76.38 o 9 7 1 115.60 111.65 34.47 o 11 7 1 57.59 47.21 29.28 o 13 7 1 15.68 41.59 17.73 o 15 7 1 6.45 14.69 16.06 o 17 7 1 148.57 176.05 56.92 o 19 7 1 500.55 430.11 61.13 o -16 8 1 590.99 736.38 129.44 o -14 8 1 316.81 335.87 116.78 o -12 8 1 477.12 474.13 110.63 o -10 8 1 38.89 32.15 28.91 o -8 8 1 49.11 34.35 21.02 o -6 8 1 2498.29 2498.25 113.14 o -4 8 1 6.48 36.39 20.45 o -2 8 1 133.92 124.46 45.47 o 0 8 1 339.49 313.83 92.47 o 2 8 1 1781.30 2067.54 147.26 o 4 8 1 830.79 904.15 71.13 o 6 8 1 1567.07 1718.42 129.66 o 8 8 1 21.23 53.27 25.05 o 10 8 1 278.55 249.74 62.91 o 12 8 1 908.62 1003.92 90.08 o 14 8 1 958.98 807.50 57.57 o 16 8 1 1744.90 1817.91 97.41 o -9 9 1 45.98 34.70 31.31 o -7 9 1 144.68 211.72 71.20 o -5 9 1 103.90 134.57 68.53 o -3 9 1 9.75 49.68 29.99 o -1 9 1 15.70 32.84 42.99 o 1 9 1 41.86 15.00 45.29 o 3 9 1 275.88 284.06 81.12 o 5 9 1 65.24 94.54 108.61 o 7 9 1 7.71 50.54 38.69 o 9 9 1 35.99 35.21 24.23 o -30 0 2 181.18 105.26 49.08 o -28 0 2 3172.15 4117.49 480.27 o -26 0 2 2562.33 2609.41 134.35 o -24 0 2 485.13 480.54 97.60 o -22 0 2 5035.30 5207.69 143.59 o -20 0 2 1535.25 1930.36 91.94 o -18 0 2 838.90 918.05 57.82 o -16 0 2 5368.72 5276.74 144.86 o -14 0 2 14283.86 14470.57 242.72 o -12 0 2 16057.44 18836.00 889.86 o -10 0 2 12569.99 11615.05 168.34 o -4 0 2 42836.25 43091.15 305.98 o -2 0 2 1287.16 1275.73 15.70 o 0 0 2 5248.97 5262.07 60.01 o 2 0 2 75894.02 68034.82 703.88 o 4 0 2 213.90 144.66 10.38 o 6 0 2 95486.16 91732.27 289.31 o 8 0 2 1914.50 1936.13 38.86 o 10 0 2 51.24 49.45 14.53 o 12 0 2 560.89 425.90 18.68 o 14 0 2 24677.92 24400.03 382.96 o 16 0 2 6612.20 6261.55 121.73 o 18 0 2 893.27 922.70 67.29 o 20 0 2 3293.96 3188.67 117.21 o 22 0 2 5.00 0.61 22.35 o 24 0 2 134.46 142.94 29.75 o 26 0 2 3641.42 3813.15 104.89 o 28 0 2 3697.66 3552.68 194.86 o 30 0 2 5405.84 6281.32 141.24 o -29 1 2 80.47 80.72 33.51 o -27 1 2 93.11 57.47 20.40 o -25 1 2 19.26 21.82 18.69 o -23 1 2 705.33 683.45 54.47 o -21 1 2 242.85 211.42 29.31 o -19 1 2 2967.28 3022.09 123.31 o -17 1 2 446.67 404.85 24.00 o -15 1 2 1100.33 1033.16 54.74 o -13 1 2 3236.75 3380.92 62.71 o -11 1 2 6424.97 6768.96 55.49 o -9 1 2 557.85 638.00 18.33 o -7 1 2 52.66 78.16 11.07 o -5 1 2 26306.57 25135.05 238.70 o -3 1 2 17841.99 16770.43 182.46 o -1 1 2 71.75 71.30 8.41 o 1 1 2 717.76 564.40 14.43 o 3 1 2 8988.79 8499.87 115.26 o 5 1 2 16315.95 15949.47 300.50 o 7 1 2 2416.08 2418.85 40.40 o 9 1 2 8.59 11.56 5.64 o 11 1 2 828.50 858.55 29.23 o 13 1 2 90.22 114.02 10.27 o 15 1 2 229.62 247.84 20.20 o 17 1 2 1819.74 1858.01 48.58 o 19 1 2 439.79 466.14 41.55 o 21 1 2 1945.05 1870.85 90.53 o 23 1 2 19.47 16.65 16.21 o 25 1 2 2.65 16.65 13.33 o 27 1 2 0.06 32.20 21.77 o 29 1 2 453.54 574.44 92.98 o -30 2 2 218.30 228.72 114.17 o -28 2 2 209.70 176.41 52.11 o -26 2 2 1849.76 1842.31 138.49 o -24 2 2 63.96 79.80 29.07 o -22 2 2 51.13 57.09 16.93 o -20 2 2 1833.44 2009.88 63.42 o -18 2 2 1496.77 1351.35 45.45 o -16 2 2 1135.07 1035.88 19.56 o -14 2 2 666.71 677.83 21.75 o -12 2 2 3202.57 2972.21 66.59 o -10 2 2 8737.15 9192.34 148.37 o -8 2 2 402.56 301.57 18.79 o -6 2 2 11371.16 10721.99 150.43 o -4 2 2 3518.15 3177.61 48.81 o -2 2 2 2207.01 2285.82 34.43 o 0 2 2 12791.46 12834.77 102.68 o 2 2 2 0.37 14.09 7.83 o 4 2 2 1627.55 1799.75 46.93 o 6 2 2 7031.55 7432.82 79.10 o 8 2 2 536.91 584.21 34.64 o 10 2 2 1078.43 1273.87 39.41 o 12 2 2 572.77 596.59 25.82 o 14 2 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