#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/37/2213717.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_2213717_Fobs loop_ _publ_author_name 'Sabino, Jos\'e R.' 'Vencato, Ivo' 'Bastos, Rodrigo M.' 'Cunha, Silvio' _publ_section_title ; Ethyl 1-butyl-6-methyl-2-phenyl-4-thioxo-1,4-dihydropyrimidine-5-carboxylate ; _journal_coeditor_code CF2100 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2852 _journal_volume 63 _journal_year 2007 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.000 _cell_angle_beta 115.591 _cell_angle_gamma 90.000 _cell_length_a 10.9870 _cell_length_b 7.2840 _cell_length_c 12.5885 _exptl_crystal_F_000 352.00 _reflns_d_resolution_high 0.8367 _[local]_cod_data_source_file cf2100Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' rmr72 in P 21 22/02/2006' _shelx_refln_list_code 4 _shelx_f_calc_maximum 84.92 _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' 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 -1 0 2649.11 2297.10 36.57 o 2 -1 0 4217.09 4112.30 136.64 o 3 -1 0 646.94 863.62 58.06 o 4 -1 0 626.32 790.98 56.14 o 5 -1 0 185.29 235.59 15.96 o 6 -1 0 748.71 932.04 62.14 o 7 -1 0 44.13 56.27 2.78 o 8 -1 0 6.73 8.10 0.43 o 9 -1 0 4.60 5.51 0.40 o 10 -1 0 3.45 2.87 0.37 o 11 -1 0 0.01 0.14 0.62 o 1 0 0 64.13 76.29 0.99 o 2 0 0 5138.13 5949.89 180.87 o 3 0 0 119.49 224.66 5.13 o 4 0 0 1843.07 2570.49 89.09 o 5 0 0 593.97 806.91 37.09 o 6 0 0 95.90 97.47 4.04 o 7 0 0 8.58 9.05 0.40 o 8 0 0 33.28 39.24 1.01 o 9 0 0 63.55 62.22 2.44 o 10 0 0 6.27 7.06 0.94 o 11 0 0 16.14 15.71 0.43 o 1 1 0 2851.08 2364.61 171.52 o 2 1 0 4216.23 4235.53 143.65 o 3 1 0 715.22 957.43 56.64 o 4 1 0 625.35 817.69 47.34 o 5 1 0 212.45 288.12 13.70 o 6 1 0 747.43 952.85 39.86 o 7 1 0 37.69 51.09 1.31 o 8 1 0 6.83 9.41 0.91 o 9 1 0 4.16 4.82 0.39 o 10 1 0 4.77 5.29 0.39 o 11 1 0 0.02 -0.01 0.31 o 0 2 0 7211.34 3379.29 57.04 o 1 2 0 1418.55 1311.17 183.29 o 2 2 0 1257.62 1244.28 11.14 o 3 2 0 348.48 448.25 13.74 o 4 2 0 276.89 331.11 17.72 o 5 2 0 441.47 544.53 23.70 o 6 2 0 154.40 182.20 16.79 o 7 2 0 77.85 90.86 8.59 o 8 2 0 45.55 51.18 1.33 o 9 2 0 36.99 37.30 1.60 o 10 2 0 3.78 4.32 0.43 o 11 2 0 7.18 6.63 0.45 o 1 3 0 543.01 582.29 17.50 o 2 3 0 245.84 256.01 8.36 o 3 3 0 197.55 218.64 9.56 o 4 3 0 14.01 16.22 0.40 o 5 3 0 85.40 90.94 4.80 o 6 3 0 41.37 46.96 2.45 o 7 3 0 7.15 7.76 0.42 o 8 3 0 18.41 18.55 1.80 o 9 3 0 5.06 5.19 0.51 o 10 3 0 3.70 2.76 0.31 o 11 3 0 5.67 4.64 0.27 o 0 4 0 588.83 614.18 7.65 o 1 4 0 69.81 58.96 2.58 o 2 4 0 58.43 50.84 2.77 o 3 4 0 7.79 6.87 0.31 o 4 4 0 187.12 171.94 12.40 o 5 4 0 34.65 32.86 0.61 o 6 4 0 86.91 93.31 1.86 o 7 4 0 93.10 93.97 5.23 o 8 4 0 3.37 3.56 0.36 o 9 4 0 16.15 15.35 1.34 o 10 4 0 4.39 3.37 0.63 o 1 5 0 178.32 178.02 5.16 o 2 5 0 32.92 26.29 0.63 o 3 5 0 3.69 3.13 0.32 o 4 5 0 20.61 19.02 0.81 o 5 5 0 104.03 102.41 6.55 o 6 5 0 101.93 102.03 1.97 o 7 5 0 5.36 4.32 0.41 o 8 5 0 24.55 21.80 0.55 o 9 5 0 5.46 4.59 0.32 o 0 6 0 80.04 73.59 2.25 o 1 6 0 10.53 11.14 0.69 o 2 6 0 82.77 77.41 4.81 o 3 6 0 0.18 0.48 0.42 o 4 6 0 95.70 91.79 6.22 o 5 6 0 2.02 1.49 1.36 o 6 6 0 17.69 16.59 0.50 o 7 6 0 2.88 2.20 0.34 o 8 6 0 12.31 11.36 0.37 o 1 7 0 16.46 19.01 0.86 o 2 7 0 0.92 0.67 1.04 o 3 7 0 12.53 14.39 0.88 o 4 7 0 14.21 13.90 0.51 o 5 7 0 4.52 5.32 0.36 o 6 7 0 0.63 -0.62 0.81 o 7 7 0 5.58 5.40 0.29 o 0 8 0 36.58 37.02 1.09 o 1 8 0 1.67 0.98 0.99 o 2 8 0 14.91 14.02 0.54 o 3 8 0 1.32 1.71 0.47 o 4 8 0 6.65 6.44 0.30 o -12 -1 1 1.18 0.82 0.30 o -11 -1 1 3.73 2.53 0.45 o -10 -1 1 10.55 10.83 0.64 o -9 -1 1 21.41 23.86 0.84 o -8 -1 1 5.56 5.32 0.59 o -7 -1 1 22.57 29.48 0.86 o -6 -1 1 25.43 24.46 0.70 o -5 -1 1 11.18 10.30 0.45 o -4 -1 1 216.21 352.74 5.51 o -3 -1 1 1185.05 1750.22 11.00 o -2 -1 1 1403.08 2139.84 10.61 o -1 -1 1 704.91 728.87 4.51 o 0 -1 1 264.69 348.20 3.41 o 1 -1 1 4525.68 4737.20 67.25 o 2 -1 1 4845.85 5006.49 78.71 o 3 -1 1 15.30 16.57 0.46 o 4 -1 1 622.55 821.08 9.10 o 5 -1 1 134.72 146.87 4.34 o 6 -1 1 401.99 471.23 8.65 o 7 -1 1 47.10 54.78 1.51 o 8 -1 1 58.51 61.56 1.70 o 9 -1 1 10.72 11.59 0.63 o 10 -1 1 1.93 1.64 0.41 o 11 -1 1 0.31 0.25 0.28 o -12 0 1 1.93 1.80 0.34 o -11 0 1 0.08 0.50 0.39 o -10 0 1 1.25 -1.70 1.70 o -9 0 1 49.21 55.15 1.65 o -8 0 1 126.88 139.70 3.87 o -7 0 1 90.14 123.12 3.28 o -6 0 1 36.00 51.94 1.61 o -5 0 1 189.11 247.87 5.05 o -4 0 1 407.40 574.20 6.63 o -3 0 1 4624.98 4629.51 72.66 o -2 0 1 392.04 483.27 3.95 o -1 0 1 380.21 404.52 2.46 o 0 0 1 3614.99 2683.85 33.40 o 1 0 1 2100.30 1874.25 33.75 o 2 0 1 3010.20 2698.53 51.49 o 3 0 1 702.20 882.24 8.11 o 4 0 1 51.49 56.38 1.77 o 5 0 1 251.38 280.55 5.93 o 6 0 1 204.16 226.09 5.96 o 7 0 1 64.45 65.17 1.83 o 8 0 1 330.15 363.68 8.82 o 9 0 1 0.06 -0.14 0.42 o 10 0 1 45.24 40.32 1.30 o 11 0 1 0.25 0.41 0.28 o -12 1 1 1.19 0.56 0.31 o -11 1 1 3.29 2.68 0.44 o -10 1 1 10.70 11.09 0.61 o -9 1 1 22.75 24.42 0.81 o -8 1 1 4.47 4.85 0.51 o -7 1 1 18.73 24.97 0.77 o -6 1 1 28.64 25.36 0.83 o -5 1 1 13.10 10.83 0.44 o -4 1 1 217.95 300.85 4.89 o -3 1 1 1213.88 1470.65 9.43 o -2 1 1 1443.67 1668.89 8.34 o -1 1 1 717.68 639.73 4.09 o 0 1 1 316.30 277.54 2.54 o 2 1 1 4985.62 4509.71 75.07 o 3 1 1 11.22 14.58 0.48 o 4 1 1 629.42 903.73 9.99 o 5 1 1 117.93 147.52 3.28 o 6 1 1 401.02 515.18 9.56 o 7 1 1 55.93 65.43 1.97 o 8 1 1 56.49 65.37 1.80 o 9 1 1 13.28 14.11 0.70 o 10 1 1 2.05 1.52 0.42 o 11 1 1 0.58 0.14 0.31 o -11 2 1 5.68 6.39 0.46 o -10 2 1 1.17 0.32 0.44 o -9 2 1 26.36 30.49 1.00 o -8 2 1 34.68 38.24 1.15 o -7 2 1 66.11 75.84 2.18 o -6 2 1 41.98 47.98 1.40 o -5 2 1 749.40 882.03 10.08 o -4 2 1 23.82 29.85 0.81 o -3 2 1 839.71 890.69 7.91 o -2 2 1 271.40 245.66 3.56 o -1 2 1 395.67 312.09 3.65 o 0 2 1 1163.14 995.94 6.54 o 1 2 1 252.07 212.56 3.21 o 2 2 1 293.43 287.13 4.35 o 3 2 1 683.65 788.58 8.54 o 4 2 1 303.30 350.54 6.56 o 5 2 1 371.60 492.67 8.65 o 6 2 1 285.71 320.74 7.86 o 7 2 1 163.78 197.35 4.80 o 8 2 1 81.95 89.33 2.75 o 9 2 1 8.21 9.82 0.67 o 10 2 1 21.14 19.67 0.72 o 11 2 1 0.97 0.37 0.98 o -11 3 1 5.75 3.65 0.39 o -10 3 1 11.72 11.47 0.62 o -9 3 1 22.51 23.26 0.81 o -8 3 1 6.61 7.68 0.54 o -7 3 1 7.98 9.10 0.55 o -6 3 1 42.46 45.91 1.32 o -5 3 1 19.54 16.93 0.57 o -4 3 1 80.83 97.08 2.35 o -3 3 1 151.23 163.91 3.87 o -2 3 1 249.84 292.08 4.67 o -1 3 1 252.46 227.16 3.92 o 0 3 1 1235.73 1205.23 8.97 o 1 3 1 133.48 119.61 2.87 o 2 3 1 47.30 66.55 1.71 o 3 3 1 30.07 33.04 1.17 o 4 3 1 9.89 10.21 0.53 o 5 3 1 43.96 42.83 1.21 o 6 3 1 138.29 160.30 4.18 o 7 3 1 116.38 126.28 4.00 o 8 3 1 10.63 10.98 0.71 o 9 3 1 15.70 13.25 0.74 o 10 3 1 9.26 8.01 0.51 o -10 4 1 4.12 3.85 0.42 o -9 4 1 1.18 0.34 1.22 o -8 4 1 20.73 24.31 0.79 o -7 4 1 31.51 35.88 1.10 o -6 4 1 8.51 9.17 0.55 o -5 4 1 25.72 23.63 0.73 o -4 4 1 69.20 57.51 1.76 o -3 4 1 206.95 194.46 4.93 o -2 4 1 12.39 10.50 0.43 o -1 4 1 44.00 62.79 1.83 o 0 4 1 524.25 482.86 6.75 o 1 4 1 110.39 95.38 2.21 o 2 4 1 220.86 215.07 4.90 o 3 4 1 83.39 84.15 2.46 o 4 4 1 71.05 73.54 2.09 o 5 4 1 5.89 6.28 0.57 o 6 4 1 11.93 14.13 0.74 o 7 4 1 128.28 144.43 4.24 o 8 4 1 27.90 33.09 0.99 o 9 4 1 26.17 26.34 0.90 o 10 4 1 2.94 3.00 0.37 o -10 5 1 3.28 2.48 0.34 o -9 5 1 19.35 19.14 0.64 o -8 5 1 0.89 -0.35 1.25 o -7 5 1 9.52 9.92 0.61 o -6 5 1 27.04 27.79 0.86 o -5 5 1 25.75 26.44 0.83 o -4 5 1 10.80 12.03 0.61 o -3 5 1 14.44 17.16 0.65 o -2 5 1 152.77 147.83 3.35 o -1 5 1 7.83 7.02 0.47 o 0 5 1 78.52 68.91 2.24 o 1 5 1 125.80 129.76 3.02 o 2 5 1 37.28 32.16 1.07 o 3 5 1 125.15 116.11 3.19 o 4 5 1 3.82 3.29 0.53 o 5 5 1 49.29 44.74 1.37 o 6 5 1 7.16 6.07 0.59 o 7 5 1 13.47 13.42 0.71 o 8 5 1 11.85 11.23 0.59 o 9 5 1 8.26 7.28 0.44 o -8 6 1 4.66 3.59 0.41 o -7 6 1 36.32 34.23 1.00 o -6 6 1 6.42 4.83 0.58 o -5 6 1 54.32 52.99 1.59 o -4 6 1 42.05 39.18 1.19 o -3 6 1 32.60 32.54 1.09 o -2 6 1 10.54 9.37 0.61 o -1 6 1 17.21 17.17 0.70 o 0 6 1 4.65 4.58 0.51 o 1 6 1 57.43 65.00 1.82 o 2 6 1 0.66 0.76 0.45 o 3 6 1 17.17 16.66 0.69 o 4 6 1 13.81 11.31 0.65 o 5 6 1 16.61 15.52 0.73 o 6 6 1 10.66 11.28 0.63 o 7 6 1 6.45 7.45 0.50 o 8 6 1 4.26 3.46 0.40 o -7 7 1 4.24 4.12 0.44 o -6 7 1 39.10 40.07 1.21 o -5 7 1 5.69 6.58 0.54 o -4 7 1 28.85 34.47 1.02 o -3 7 1 0.15 -0.47 0.47 o -2 7 1 64.60 64.97 1.96 o -1 7 1 2.43 -0.19 1.36 o 0 7 1 24.05 23.42 0.78 o 1 7 1 3.70 3.75 0.51 o 2 7 1 48.52 49.86 1.46 o 3 7 1 13.18 12.43 0.64 o 4 7 1 16.65 15.36 0.68 o 5 7 1 6.23 5.34 0.48 o 6 7 1 0.88 0.72 0.35 o -4 8 1 13.05 13.98 0.54 o -3 8 1 6.13 7.11 0.47 o -2 8 1 3.07 2.43 0.43 o -1 8 1 2.83 3.56 0.46 o 0 8 1 11.42 11.77 0.60 o 1 8 1 3.40 2.67 0.47 o 2 8 1 2.79 0.63 1.44 o 3 8 1 4.60 4.06 0.40 o 4 8 1 4.78 3.87 0.39 o -12 -1 2 22.36 19.82 0.61 o -11 -1 2 7.34 6.61 0.55 o -10 -1 2 0.47 0.00 1.42 o -9 -1 2 50.27 62.35 1.76 o -8 -1 2 15.74 20.53 0.74 o -7 -1 2 12.90 10.00 0.55 o -6 -1 2 359.61 492.53 8.00 o -5 -1 2 131.48 161.66 4.09 o -4 -1 2 6.92 7.26 0.37 o -3 -1 2 2024.61 2662.10 12.93 o -2 -1 2 5313.96 4068.66 55.67 o -1 -1 2 758.99 842.15 5.88 o 0 -1 2 167.61 208.95 3.10 o 1 -1 2 2342.18 3562.79 15.61 o 2 -1 2 1780.32 2508.82 14.39 o 3 -1 2 699.41 871.57 9.15 o 4 -1 2 626.36 776.92 9.59 o 5 -1 2 17.21 17.96 0.61 o 6 -1 2 25.11 26.31 0.85 o 7 -1 2 101.71 107.78 3.37 o 8 -1 2 32.39 32.61 0.98 o 9 -1 2 8.70 7.48 0.59 o 10 -1 2 6.61 5.00 0.46 o -12 0 2 9.52 9.53 0.48 o -11 0 2 6.15 6.14 0.55 o -10 0 2 49.91 49.67 1.47 o -9 0 2 64.03 67.65 2.05 o -8 0 2 13.93 14.52 0.67 o -7 0 2 1.11 0.67 0.37 o -6 0 2 229.32 314.84 6.20 o -5 0 2 87.94 104.19 2.26 o -4 0 2 590.96 750.22 7.16 o -3 0 2 233.31 218.75 3.12 o -2 0 2 263.06 242.05 2.64 o -1 0 2 167.87 146.14 1.87 o 0 0 2 915.75 893.76 5.43 o 1 0 2 432.20 449.54 4.56 o 2 0 2 635.40 844.10 7.38 o 3 0 2 525.90 570.88 7.07 o 4 0 2 525.37 556.04 7.98 o 5 0 2 148.06 161.36 4.80 o 6 0 2 0.27 0.15 0.40 o 7 0 2 37.69 35.41 1.10 o 8 0 2 9.95 12.64 0.68 o 9 0 2 73.47 69.01 2.26 o 10 0 2 13.67 13.86 0.58 o -12 1 2 22.36 19.80 0.64 o -11 1 2 7.56 7.03 0.57 o -10 1 2 0.11 0.61 1.37 o -9 1 2 50.20 58.01 1.72 o -8 1 2 16.05 16.92 0.70 o -7 1 2 14.76 11.30 0.55 o -6 1 2 354.68 421.22 7.24 o -5 1 2 155.84 164.30 3.98 o -4 1 2 9.56 8.71 0.35 o -3 1 2 1933.22 2178.14 11.15 o -1 1 2 814.28 761.58 4.90 o 0 1 2 167.91 154.63 2.35 o 1 1 2 2243.86 2535.26 12.19 o 2 1 2 1743.15 2067.03 12.75 o 3 1 2 657.06 794.26 8.76 o 4 1 2 632.59 794.62 10.01 o 5 1 2 11.07 14.63 0.62 o 6 1 2 19.21 26.66 0.82 o 7 1 2 104.68 121.19 3.84 o 8 1 2 36.29 38.48 1.15 o 9 1 2 9.33 8.16 0.60 o 10 1 2 7.94 6.69 0.50 o -12 2 2 5.76 4.24 0.38 o -11 2 2 24.20 21.60 0.74 o -10 2 2 15.25 17.30 0.71 o -9 2 2 40.32 39.49 1.28 o -8 2 2 10.41 9.46 0.59 o -7 2 2 50.41 53.04 1.53 o -6 2 2 99.01 119.65 2.88 o -5 2 2 101.02 127.17 3.71 o -4 2 2 512.05 520.55 6.49 o -3 2 2 348.70 327.26 4.53 o -2 2 2 384.69 325.18 4.07 o -1 2 2 685.87 570.12 5.12 o 0 2 2 2532.47 2607.98 12.12 o 1 2 2 1018.31 942.79 7.62 o 2 2 2 510.46 543.24 6.46 o 3 2 2 1591.35 1854.71 14.35 o 4 2 2 680.51 788.34 10.30 o 5 2 2 396.89 463.99 8.82 o 6 2 2 113.28 128.76 3.70 o 7 2 2 204.44 235.44 5.30 o 8 2 2 42.13 42.06 1.15 o 9 2 2 5.53 5.30 0.57 o 10 2 2 2.99 2.58 0.39 o -11 3 2 1.23 0.91 0.35 o -10 3 2 25.21 23.98 0.81 o -9 3 2 9.66 12.89 0.67 o -8 3 2 44.25 47.25 1.37 o -7 3 2 7.06 7.69 0.53 o -6 3 2 19.39 19.05 0.64 o -5 3 2 249.32 248.33 5.68 o -4 3 2 137.01 123.96 3.67 o -3 3 2 563.46 593.55 7.18 o -2 3 2 526.80 500.52 6.15 o -1 3 2 113.18 95.41 2.63 o 0 3 2 127.37 124.69 2.98 o 1 3 2 585.05 555.98 6.65 o 2 3 2 214.44 190.62 4.30 o 3 3 2 117.52 121.80 2.72 o 4 3 2 67.59 79.25 2.54 o 5 3 2 57.14 53.81 1.67 o 6 3 2 152.51 162.52 4.28 o 7 3 2 83.23 92.22 2.77 o 8 3 2 73.19 69.72 2.05 o 9 3 2 7.00 5.29 0.53 o 10 3 2 18.79 15.01 0.52 o -11 4 2 13.70 13.65 0.52 o -10 4 2 3.94 4.29 0.45 o -9 4 2 2.44 3.25 0.45 o -8 4 2 40.36 46.00 1.45 o -7 4 2 70.75 68.67 2.35 o -6 4 2 215.37 216.26 6.43 o -5 4 2 5.24 3.79 0.46 o -4 4 2 115.81 103.30 2.73 o -3 4 2 24.31 20.01 0.56 o -2 4 2 370.71 323.15 5.88 o -1 4 2 129.24 126.95 3.63 o 0 4 2 264.27 272.59 5.18 o 1 4 2 482.02 460.25 7.07 o 2 4 2 394.07 377.21 6.91 o 3 4 2 99.45 95.27 2.70 o 4 4 2 90.27 90.72 2.90 o 5 4 2 94.88 103.82 3.32 o 6 4 2 0.86 1.16 0.49 o 7 4 2 28.25 29.02 0.90 o 8 4 2 9.54 10.09 0.64 o 9 4 2 13.47 9.81 0.52 o -10 5 2 17.72 16.18 0.54 o -9 5 2 1.44 0.44 1.23 o -8 5 2 46.25 48.57 1.50 o -7 5 2 25.52 25.69 0.86 o -6 5 2 42.99 45.91 1.35 o -5 5 2 133.87 139.54 3.77 o -4 5 2 6.50 7.68 0.55 o -3 5 2 46.91 46.29 1.30 o -2 5 2 2.35 2.21 0.40 o -1 5 2 83.54 75.91 2.42 o 0 5 2 47.31 40.97 1.24 o 1 5 2 17.24 14.47 0.57 o 2 5 2 29.22 24.15 0.72 o 3 5 2 8.43 9.61 0.60 o 4 5 2 91.41 77.57 2.35 o 5 5 2 21.85 22.28 0.80 o 6 5 2 26.86 26.11 0.84 o 7 5 2 4.88 4.83 0.51 o 8 5 2 7.30 7.93 0.50 o -9 6 2 8.00 7.55 0.46 o -8 6 2 7.52 8.09 0.54 o -7 6 2 36.67 36.10 1.18 o -6 6 2 8.29 8.37 0.64 o -5 6 2 41.94 42.32 1.24 o -4 6 2 203.84 230.15 5.06 o -3 6 2 6.00 5.17 0.55 o -2 6 2 101.53 95.46 2.61 o -1 6 2 21.25 20.22 0.74 o 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