#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:05:32 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180822 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/53/2015358.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_2015358_Fobs loop_ _publ_author_name 'Borowiak, Teresa' 'Dutkiewicz, Grzegorz' 'Spycha\/la, Jaros\/law' _publ_section_title ; Molecular packing in (5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetamide ; _journal_coeditor_code GD3012 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o344 _journal_page_last o345 _journal_volume 62 _journal_year 2006 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 92.923 _cell_angle_gamma 90.000 _cell_length_a 8.0388 _cell_length_b 6.1476 _cell_length_c 15.8390 _exptl_crystal_F_000 384.00 _reflns_d_resolution_high 0.7108 _cod_data_source_file gd3012Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' S86b in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 104.23 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 0 867.56 794.66 2.11 o 3 0 0 43.12 57.85 0.58 o 4 0 0 1257.89 1379.76 9.97 o 5 0 0 1166.64 1169.66 8.53 o 6 0 0 61.89 72.88 0.77 o 7 0 0 86.15 90.64 0.95 o 8 0 0 8.24 5.31 0.49 o 9 0 0 303.14 310.85 2.35 o 10 0 0 354.31 388.31 3.41 o 11 0 0 9.55 4.51 0.78 o 1 1 0 2289.12 2331.21 12.62 o 2 1 0 1547.48 1609.89 13.85 o 3 1 0 45.80 44.47 2.25 o 4 1 0 460.60 467.51 1.77 o 5 1 0 3.13 1.42 0.28 o 6 1 0 16.50 17.65 0.37 o 7 1 0 156.89 135.57 1.04 o 8 1 0 25.70 20.88 0.44 o 9 1 0 1.13 1.32 0.28 o 10 1 0 29.75 32.00 0.67 o 11 1 0 235.68 233.65 2.06 o 0 2 0 1887.21 1946.19 80.15 o 1 2 0 475.22 449.17 13.23 o 2 2 0 2083.49 2312.46 15.40 o 3 2 0 871.29 966.64 7.89 o 4 2 0 134.48 156.25 1.35 o 5 2 0 538.32 553.44 3.60 o 6 2 0 483.77 463.97 2.44 o 7 2 0 172.07 155.56 1.01 o 8 2 0 76.56 62.15 0.68 o 9 2 0 3.37 3.18 0.42 o 10 2 0 52.10 48.98 0.80 o 1 3 0 45.71 39.17 0.83 o 2 3 0 1058.64 1098.00 27.71 o 3 3 0 17.92 12.87 0.42 o 4 3 0 266.09 278.93 1.71 o 5 3 0 30.38 27.23 0.44 o 6 3 0 204.16 191.47 1.01 o 7 3 0 338.46 314.55 1.90 o 8 3 0 41.83 41.51 0.60 o 9 3 0 85.87 82.99 0.97 o 10 3 0 0.96 1.58 0.42 o 0 4 0 2520.53 2498.87 70.10 o 1 4 0 371.48 399.49 6.92 o 2 4 0 0.26 0.60 0.20 o 3 4 0 151.89 152.57 3.07 o 4 4 0 863.67 868.71 12.05 o 5 4 0 354.03 369.29 2.55 o 6 4 0 68.81 59.27 0.58 o 7 4 0 27.89 24.70 0.47 o 8 4 0 5.45 4.61 0.37 o 9 4 0 3.17 1.95 0.33 o 10 4 0 34.21 38.32 1.02 o 1 5 0 18.81 18.44 0.40 o 2 5 0 230.98 230.29 4.67 o 3 5 0 38.45 36.00 0.78 o 4 5 0 704.60 722.06 9.92 o 5 5 0 2.54 3.33 0.31 o 6 5 0 14.14 10.91 0.45 o 7 5 0 11.01 14.08 0.53 o 8 5 0 37.24 41.79 0.81 o 9 5 0 20.71 20.80 0.71 o 0 6 0 83.45 80.72 1.56 o 1 6 0 19.42 19.15 0.31 o 2 6 0 1607.40 1660.95 28.26 o 3 6 0 51.77 49.46 1.05 o 4 6 0 23.93 23.36 0.72 o 5 6 0 6.02 5.02 0.39 o 6 6 0 4.15 3.67 0.36 o 7 6 0 26.08 25.77 0.68 o 8 6 0 154.36 162.81 3.45 o 1 7 0 118.92 109.40 2.42 o 2 7 0 1.84 1.00 0.27 o 3 7 0 60.35 63.17 1.43 o 4 7 0 8.68 7.92 0.52 o 5 7 0 34.74 34.56 0.89 o 6 7 0 0.37 0.88 0.34 o 0 8 0 36.99 33.56 1.33 o 1 8 0 26.60 24.53 0.99 o 2 8 0 11.69 10.01 0.60 o 3 8 0 5.18 3.98 0.45 o 4 8 0 84.99 85.70 2.59 o -11 1 1 73.16 70.34 1.18 o -10 1 1 80.94 82.78 0.86 o -9 1 1 1.66 1.43 0.31 o -8 1 1 272.37 254.48 1.41 o -7 1 1 11.59 6.31 0.33 o -6 1 1 41.80 35.65 0.43 o -5 1 1 248.03 241.94 1.84 o -4 1 1 891.12 958.20 4.21 o -3 1 1 4.10 3.67 0.19 o -2 1 1 84.30 68.84 0.82 o -1 1 1 2274.86 2244.53 10.55 o 0 1 1 78.73 76.11 1.92 o 1 1 1 1447.48 1487.17 38.23 o 2 1 1 48.73 34.92 1.72 o 3 1 1 703.13 749.07 4.20 o 4 1 1 845.26 918.95 3.02 o 5 1 1 78.04 73.51 0.59 o 6 1 1 237.94 220.90 1.08 o 7 1 1 909.49 924.02 5.82 o 8 1 1 0.28 0.90 0.23 o 9 1 1 67.99 66.66 0.69 o 10 1 1 0.07 0.96 0.32 o 11 1 1 118.96 130.26 1.53 o -11 2 1 0.78 1.01 0.37 o -10 2 1 56.81 59.53 0.88 o -9 2 1 3.07 2.69 0.35 o -8 2 1 45.03 47.11 0.59 o -7 2 1 0.04 1.35 0.22 o -6 2 1 353.92 347.85 1.54 o -5 2 1 31.88 37.03 0.55 o -4 2 1 219.98 259.87 2.36 o -3 2 1 1527.53 1620.54 29.88 o -2 2 1 0.21 0.60 0.17 o -1 2 1 931.50 925.47 24.29 o 0 2 1 1.54 3.64 0.18 o 1 2 1 95.05 92.12 2.69 o 2 2 1 240.45 250.78 6.74 o 3 2 1 133.05 127.50 2.26 o 4 2 1 333.13 387.38 2.78 o 5 2 1 17.59 18.90 0.39 o 6 2 1 67.28 74.09 0.71 o 7 2 1 76.75 77.00 0.56 o 8 2 1 2.74 7.16 0.39 o 9 2 1 14.47 13.49 0.53 o 10 2 1 6.38 5.94 0.54 o -10 3 1 102.77 105.57 1.12 o -9 3 1 3.19 2.76 0.35 o -8 3 1 100.05 102.32 0.89 o -7 3 1 48.98 46.29 0.52 o -6 3 1 11.73 10.45 0.32 o -5 3 1 228.42 229.58 3.43 o -4 3 1 1.82 3.69 0.29 o -3 3 1 449.41 500.49 4.01 o -2 3 1 155.95 162.46 3.31 o -1 3 1 50.25 54.53 0.93 o 0 3 1 49.97 43.04 0.73 o 1 3 1 811.79 781.76 10.68 o 2 3 1 26.99 20.17 0.50 o 3 3 1 83.25 101.66 1.69 o 4 3 1 177.85 157.59 2.65 o 5 3 1 33.65 32.89 0.42 o 6 3 1 58.69 64.37 0.57 o 7 3 1 46.09 32.06 0.56 o 8 3 1 0.00 0.55 0.20 o 9 3 1 371.00 396.69 2.79 o 10 3 1 25.05 22.54 0.75 o -10 4 1 0.67 0.72 0.41 o -9 4 1 10.90 11.81 0.57 o -8 4 1 2.90 2.88 0.29 o -7 4 1 11.33 10.59 0.39 o -6 4 1 130.97 133.22 1.22 o -5 4 1 620.16 602.18 6.34 o -4 4 1 144.53 144.29 2.14 o -3 4 1 72.11 70.34 1.62 o -2 4 1 149.49 146.65 2.40 o -1 4 1 953.68 965.20 19.32 o 0 4 1 676.14 689.92 11.64 o 1 4 1 141.85 155.36 3.24 o 2 4 1 6.44 4.98 0.31 o 3 4 1 10.41 9.42 0.45 o 4 4 1 302.96 313.95 3.20 o 5 4 1 3.30 4.18 0.27 o 6 4 1 1.88 0.81 0.21 o 7 4 1 2.41 1.29 0.26 o 8 4 1 6.16 5.68 0.40 o 9 4 1 2.13 2.61 0.37 o -9 5 1 1.37 1.26 0.37 o -8 5 1 28.05 33.10 0.69 o -7 5 1 26.99 25.33 0.57 o -6 5 1 56.45 53.75 1.07 o -5 5 1 27.37 29.05 0.97 o -4 5 1 61.36 55.02 1.16 o -3 5 1 4.30 2.83 0.28 o -2 5 1 122.72 118.36 2.85 o -1 5 1 137.50 135.01 2.82 o 0 5 1 48.01 53.32 0.63 o 1 5 1 0.01 0.55 0.16 o 2 5 1 83.88 86.92 1.70 o 3 5 1 511.83 508.10 10.57 o 4 5 1 1.72 1.67 0.25 o 5 5 1 27.51 28.06 0.63 o 6 5 1 189.47 184.62 2.16 o 7 5 1 146.30 137.21 1.37 o 8 5 1 7.95 5.95 0.44 o 9 5 1 127.17 138.43 2.44 o -8 6 1 61.72 63.62 1.33 o -7 6 1 2.68 2.17 0.36 o -6 6 1 121.05 115.82 1.93 o -5 6 1 2.33 1.92 0.31 o -4 6 1 39.13 38.33 1.02 o -3 6 1 44.92 44.00 1.16 o -2 6 1 82.24 88.06 1.56 o -1 6 1 697.74 727.76 9.90 o 0 6 1 29.84 28.04 0.43 o 1 6 1 7.48 5.50 0.25 o 2 6 1 16.64 18.75 0.52 o 3 6 1 262.14 264.58 4.57 o 4 6 1 160.48 171.71 2.04 o 5 6 1 10.32 10.26 0.52 o 6 6 1 16.98 12.78 0.52 o 7 6 1 2.72 3.11 0.41 o 8 6 1 0.09 0.82 0.35 o -6 7 1 17.62 18.35 0.77 o -5 7 1 156.97 177.72 2.61 o -4 7 1 0.97 0.52 0.25 o -3 7 1 101.64 98.22 2.62 o -2 7 1 125.19 120.10 2.79 o -1 7 1 60.00 53.44 0.94 o 0 7 1 71.57 70.17 1.61 o 1 7 1 91.45 81.05 2.40 o 2 7 1 17.34 14.52 0.46 o 3 7 1 59.80 59.51 1.78 o 4 7 1 4.89 3.69 0.42 o 5 7 1 54.50 56.52 1.28 o 6 7 1 12.65 13.16 0.65 o -4 8 1 0.63 0.62 0.35 o -3 8 1 44.04 45.48 1.12 o -2 8 1 4.08 2.75 0.50 o -1 8 1 10.19 8.17 0.63 o 0 8 1 16.08 16.26 0.66 o 1 8 1 0.48 0.79 0.33 o 2 8 1 39.78 39.25 1.19 o 3 8 1 0.06 0.48 0.34 o 4 8 1 0.76 1.06 0.42 o -11 0 2 166.24 156.72 2.13 o -10 0 2 1.26 1.25 0.50 o -9 0 2 210.26 210.98 1.82 o -8 0 2 299.65 278.66 1.76 o -7 0 2 22.75 20.00 0.72 o -6 0 2 19.48 15.04 0.63 o -5 0 2 1654.67 1778.93 12.25 o -4 0 2 3472.06 3819.96 39.20 o -3 0 2 1002.49 989.57 4.58 o -2 0 2 1405.80 1498.46 10.00 o -1 0 2 7528.43 7207.98 81.57 o 1 0 2 46.31 54.92 0.90 o 2 0 2 2799.63 2921.17 61.11 o 3 0 2 123.41 139.88 1.40 o 4 0 2 155.15 140.24 2.45 o 5 0 2 294.61 324.69 2.26 o 6 0 2 2470.58 2469.32 24.55 o 7 0 2 30.94 33.48 0.64 o 8 0 2 1.47 1.47 0.42 o 9 0 2 62.26 66.38 0.96 o 10 0 2 16.39 22.76 0.78 o 11 0 2 18.83 19.80 1.15 o -11 1 2 11.96 11.60 0.71 o -10 1 2 45.92 47.19 0.71 o -9 1 2 11.18 8.95 0.53 o -8 1 2 36.37 23.58 0.54 o -7 1 2 80.24 69.40 0.58 o -6 1 2 267.61 278.49 1.39 o -5 1 2 191.16 206.31 1.03 o -4 1 2 645.74 716.73 2.54 o -3 1 2 32.01 27.80 0.35 o -2 1 2 345.57 376.13 3.10 o -1 1 2 2050.46 2054.31 19.11 o 0 1 2 2080.54 1926.61 46.69 o 1 1 2 30.58 27.46 0.85 o 2 1 2 1217.79 1150.47 44.02 o 3 1 2 286.08 231.18 5.73 o 4 1 2 1464.33 1700.51 6.46 o 5 1 2 0.14 0.73 0.20 o 6 1 2 659.66 679.19 3.03 o 7 1 2 604.64 590.17 2.52 o 8 1 2 1.61 1.06 0.23 o 9 1 2 4.64 3.42 0.35 o 10 1 2 36.55 36.42 0.71 o 11 1 2 45.80 45.85 1.18 o -10 2 2 11.15 12.71 0.55 o -9 2 2 14.23 13.70 0.56 o -8 2 2 373.67 347.17 1.59 o -7 2 2 2621.16 2574.07 9.10 o -6 2 2 331.94 320.40 1.76 o -5 2 2 24.03 21.45 0.36 o -4 2 2 134.64 123.30 1.17 o -3 2 2 551.31 594.12 5.39 o -2 2 2 1699.82 1732.99 23.34 o -1 2 2 60.89 62.75 1.95 o 0 2 2 274.39 263.20 6.97 o 1 2 2 2947.26 2820.69 106.20 o 2 2 2 291.98 308.79 12.20 o 3 2 2 54.48 52.24 1.33 o 4 2 2 8.68 7.96 0.36 o 5 2 2 5.58 5.56 0.30 o 6 2 2 119.41 114.51 0.88 o 7 2 2 457.98 428.01 2.10 o 8 2 2 31.09 21.60 0.49 o 9 2 2 49.33 46.08 0.65 o 10 2 2 164.63 152.62 1.21 o -10 3 2 44.55 44.64 0.91 o -9 3 2 5.64 4.64 0.39 o -8 3 2 103.50 100.64 0.75 o -7 3 2 26.74 29.21 0.45 o -6 3 2 99.59 95.02 0.64 o -5 3 2 63.52 59.95 0.92 o -4 3 2 122.08 138.97 1.63 o -3 3 2 556.11 599.90 3.44 o -2 3 2 72.55 62.12 1.36 o -1 3 2 106.79 97.27 1.62 o 0 3 2 594.04 647.96 16.64 o 1 3 2 20.56 25.80 0.85 o 2 3 2 223.49 206.93 4.24 o 3 3 2 838.25 854.74 15.83 o 4 3 2 187.25 206.46 1.37 o 5 3 2 83.83 92.62 0.59 o 6 3 2 21.52 19.40 0.33 o 7 3 2 132.77 117.07 0.65 o 8 3 2 411.16 417.41 2.27 o 9 3 2 84.33 91.28 0.93 o 10 3 2 38.74 41.31 0.86 o -10 4 2 28.42 27.86 0.87 o -9 4 2 472.64 519.81 3.91 o -8 4 2 4.21 5.92 0.38 o -7 4 2 58.74 66.92 0.81 o -6 4 2 58.32 62.91 0.68 o -5 4 2 856.85 829.69 6.56 o -4 4 2 90.78 85.78 1.57 o -3 4 2 19.92 20.09 0.52 o -2 4 2 331.53 308.44 6.53 o -1 4 2 63.76 76.63 1.46 o 0 4 2 349.19 341.79 6.95 o 1 4 2 19.52 16.74 0.37 o 2 4 2 65.62 56.36 1.61 o 3 4 2 203.48 202.48 1.44 o 4 4 2 39.76 33.32 0.64 o 5 4 2 38.46 44.87 0.56 o 6 4 2 44.42 30.90 0.47 o 7 4 2 0.51 0.70 0.23 o 8 4 2 1.32 1.08 0.27 o 9 4 2 91.59 99.21 1.59 o -9 5 2 50.22 47.61 0.90 o -8 5 2 179.15 189.83 2.46 o -7 5 2 70.86 69.05 0.71 o -6 5 2 41.90 31.42 0.61 o -5 5 2 0.32 0.54 0.17 o -4 5 2 174.24 164.23 2.96 o -3 5 2 0.02 0.40 0.16 o -2 5 2 61.52 57.53 1.05 o -1 5 2 26.99 27.17 0.48 o 0 5 2 62.97 63.48 1.16 o 1 5 2 3.28 1.64 0.24 o 2 5 2 1297.41 1331.05 18.09 o 3 5 2 255.53 258.69 5.67 o 4 5 2 402.03 394.39 6.68 o 5 5 2 161.66 159.32 2.45 o 6 5 2 308.25 292.38 3.78 o 7 5 2 8.52 5.99 0.43 o 8 5 2 6.12 4.66 0.47 o 9 5 2 41.19 42.79 0.99 o -8 6 2 17.30 16.53 0.70 o -7 6 2 248.09 255.95 4.13 o -6 6 2 6.09 3.08 0.35 o -5 6 2 0.37 0.70 0.25 o -4 6 2 4.08 4.85 0.39 o -3 6 2 343.94 354.65 4.13 o -2 6 2 459.90 464.60 8.62 o -1 6 2 3.78 2.49 0.21 o 0 6 2 183.10 177.07 2.74 o 1 6 2 55.00 52.15 0.90 o 2 6 2 83.72 86.53 1.46 o 3 6 2 68.40 67.28 1.45 o 4 6 2 107.77 112.32 1.48 o 5 6 2 25.77 26.82 0.60 o 6 6 2 9.64 8.54 0.52 o 7 6 2 39.65 34.91 1.06 o 8 6 2 227.37 252.12 3.52 o -6 7 2 0.46 0.65 0.34 o -5 7 2 25.79 25.96 1.01 o -4 7 2 1.37 0.58 0.28 o -3 7 2 318.23 346.32 4.97 o -2 7 2 41.90 39.40 1.28 o -1 7 2 11.31 10.67 0.43 o 0 7 2 118.40 117.78 2.25 o 1 7 2 94.05 87.83 1.85 o 2 7 2 0.07 0.60 0.26 o 3 7 2 59.89 59.49 1.59 o 4 7 2 79.44 83.85 1.77 o 5 7 2 12.15 11.91 0.52 o 6 7 2 0.00 0.60 0.38 o -4 8 2 15.78 15.88 0.71 o -3 8 2 0.20 0.84 0.37 o -2 8 2 3.04 2.86 0.50 o -1 8 2 99.33 98.38 3.05 o 0 8 2 29.30 28.40 0.81 o 1 8 2 1.48 1.00 0.35 o 2 8 2 132.48 138.53 4.15 o 3 8 2 11.43 10.80 0.72 o 4 8 2 17.38 16.58 0.78 o -11 1 3 85.00 98.23 1.53 o -10 1 3 52.95 45.90 0.81 o -9 1 3 321.74 311.95 1.52 o -8 1 3 130.84 152.33 0.94 o -7 1 3 434.40 439.57 1.80 o -6 1 3 42.18 42.94 0.56 o -5 1 3 24.58 26.84 0.40 o -4 1 3 11.36 7.29 0.27 o -3 1 3 1248.30 1400.24 6.58 o -2 1 3 16.08 20.19 0.49 o -1 1 3 2959.61 2902.95 98.40 o 0 1 3 618.21 621.06 23.34 o 1 1 3 3351.42 3389.24 102.12 o 2 1 3 10864.15 9576.09 384.08 o 3 1 3 56.19 53.27 0.64 o 4 1 3 1119.80 1169.81 6.57 o 5 1 3 25.00 35.32 0.48 o 6 1 3 667.81 660.50 2.82 o 7 1 3 835.81 815.13 4.59 o 8 1 3 9.46 8.44 0.41 o 9 1 3 128.59 125.45 1.40 o 10 1 3 10.41 10.18 0.58 o 11 1 3 35.25 33.04 0.86 o -10 2 3 58.60 57.38 0.86 o -9 2 3 24.85 24.76 0.65 o -8 2 3 2.83 1.45 0.33 o -7 2 3 524.96 546.40 2.34 o -6 2 3 14.02 12.89 0.38 o -5 2 3 17.06 16.80 0.35 o -4 2 3 4.83 3.86 0.22 o -3 2 3 5.34 5.11 0.22 o -2 2 3 632.83 574.11 20.53 o -1 2 3 782.54 782.89 30.36 o 0 2 3 643.99 717.71 3.44 o 1 2 3 90.41 98.13 3.05 o 2 2 3 97.06 97.90 2.85 o 3 2 3 3294.26 3607.73 35.99 o 4 2 3 10.86 14.29 0.40 o 5 2 3 11.96 14.64 0.38 o 6 2 3 4.77 5.29 0.31 o 7 2 3 0.23 0.69 0.20 o 8 2 3 0.07 0.60 0.23 o 9 2 3 3.85 3.30 0.38 o 10 2 3 2.21 1.86 0.39 o -10 3 3 10.42 7.69 0.49 o -9 3 3 4.22 2.34 0.33 o -8 3 3 43.68 46.74 0.61 o -7 3 3 142.73 130.45 0.77 o -6 3 3 24.18 17.23 0.36 o -5 3 3 128.13 117.56 1.86 o -4 3 3 553.95 622.06 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