#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2217222.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_2217222_Fobs loop_ _publ_author_name 'Zhang, Bing-Yu' 'Yang, Qian' 'Nie, Jing-Jing' _publ_section_title ; Pyrimidine-2-carboxamide ; _journal_coeditor_code NG2399 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o105 _journal_volume 64 _journal_year 2008 _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 103.512 _cell_angle_gamma 90.000 _cell_length_a 7.9241 _cell_length_b 7.3059 _cell_length_c 9.8223 _exptl_crystal_F_000 256.00 _reflns_d_resolution_high 0.7495 _[local]_cod_data_source_file ng2399Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' zby-15 in P 21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 82.81 _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 1 0 0 262.49 275.02 5.13 o 2 0 0 884.25 939.78 11.30 o 3 0 0 717.79 751.65 12.67 o 4 0 0 697.96 732.09 12.00 o 5 0 0 66.51 78.70 1.55 o 6 0 0 14.46 15.05 0.49 o 7 0 0 0.51 0.31 0.18 o 8 0 0 18.29 16.13 2.18 o 9 0 0 0.05 -0.09 0.29 o 10 0 0 20.34 22.12 1.24 o 1 1 0 141.35 152.18 1.04 o 2 1 0 5015.04 4529.83 31.07 o 3 1 0 434.20 431.17 2.81 o 4 1 0 165.92 165.09 1.48 o 5 1 0 191.44 196.93 1.60 o 6 1 0 39.21 39.66 0.65 o 7 1 0 3.02 3.81 0.26 o 8 1 0 7.09 6.10 0.47 o 9 1 0 11.45 10.69 0.60 o 10 1 0 4.68 3.47 0.45 o 0 2 0 828.11 761.39 6.69 o 1 2 0 341.11 326.27 2.34 o 2 2 0 172.39 190.38 1.39 o 3 2 0 11.98 9.94 0.25 o 4 2 0 109.11 112.41 1.13 o 5 2 0 111.20 107.78 0.97 o 6 2 0 85.86 80.52 0.97 o 7 2 0 58.74 58.14 0.90 o 8 2 0 24.56 26.19 0.83 o 9 2 0 15.89 16.24 0.73 o 10 2 0 0.21 0.08 0.29 o 1 3 0 228.62 261.15 1.99 o 2 3 0 858.99 884.38 6.90 o 3 3 0 218.96 227.46 1.96 o 4 3 0 77.83 85.01 1.13 o 5 3 0 4.22 5.51 0.24 o 6 3 0 77.49 78.78 1.55 o 7 3 0 90.81 92.37 1.30 o 8 3 0 18.76 18.87 0.67 o 9 3 0 14.67 15.77 0.69 o 0 4 0 74.96 80.94 1.18 o 1 4 0 0.12 0.83 0.13 o 2 4 0 106.85 116.82 1.14 o 3 4 0 48.52 51.69 0.75 o 4 4 0 22.68 24.99 0.54 o 5 4 0 9.90 7.95 0.35 o 6 4 0 18.88 16.00 0.50 o 7 4 0 4.56 5.20 0.36 o 8 4 0 6.93 7.17 0.44 o 9 4 0 14.45 15.82 0.72 o 1 5 0 17.96 17.18 0.48 o 2 5 0 161.67 157.03 1.78 o 3 5 0 19.17 15.44 0.40 o 4 5 0 11.76 14.10 0.45 o 5 5 0 5.48 7.87 0.46 o 6 5 0 0.00 -0.08 0.18 o 7 5 0 0.16 0.25 0.22 o 8 5 0 5.09 7.49 0.56 o 0 6 0 39.61 39.73 0.87 o 1 6 0 68.01 64.21 0.91 o 2 6 0 23.87 23.34 0.55 o 3 6 0 0.39 1.92 0.23 o 4 6 0 1.69 1.80 0.24 o 5 6 0 52.00 46.64 1.04 o 6 6 0 0.04 0.36 0.22 o 7 6 0 0.03 -0.18 0.21 o 8 6 0 5.61 8.07 0.84 o 1 7 0 0.92 1.41 0.18 o 2 7 0 90.36 85.85 1.19 o 3 7 0 107.10 98.84 1.60 o 4 7 0 26.75 25.36 0.93 o 5 7 0 4.18 5.64 0.55 o 6 7 0 2.80 2.26 0.40 o 7 7 0 7.61 7.59 1.21 o 0 8 0 6.54 6.76 0.66 o 1 8 0 14.85 15.49 0.79 o 2 8 0 18.39 19.30 0.71 o 3 8 0 3.89 4.42 0.43 o 4 8 0 31.33 30.74 1.09 o 5 8 0 1.85 1.24 0.45 o 1 9 0 0.04 0.12 0.48 o 2 9 0 4.10 4.39 0.73 o 3 9 0 0.92 0.61 0.43 o -10 1 1 0.01 0.00 0.23 o -9 1 1 4.23 5.52 0.41 o -8 1 1 19.63 19.95 0.50 o -7 1 1 37.03 37.57 0.61 o -6 1 1 13.16 11.85 0.40 o -5 1 1 300.00 314.94 2.27 o -4 1 1 283.88 307.56 2.32 o -3 1 1 81.19 88.65 0.76 o -2 1 1 4128.62 3910.00 26.09 o -1 1 1 239.03 234.98 1.75 o 0 1 1 1804.46 1646.08 10.12 o 1 1 1 617.42 600.37 4.08 o 2 1 1 0.99 1.58 0.11 o 3 1 1 174.71 171.99 1.45 o 4 1 1 0.00 0.07 0.07 o 5 1 1 76.06 85.43 0.89 o 6 1 1 6.56 7.95 0.33 o 7 1 1 10.95 13.48 0.47 o 8 1 1 5.10 4.85 0.42 o 9 1 1 0.77 0.62 0.30 o -10 2 1 1.75 1.39 0.31 o -9 2 1 9.94 9.77 0.51 o -8 2 1 25.20 26.73 0.64 o -7 2 1 41.25 40.04 0.67 o -6 2 1 50.10 49.28 0.69 o -5 2 1 7.14 6.78 0.33 o -4 2 1 0.36 0.42 0.08 o -3 2 1 1172.44 1199.47 7.37 o -2 2 1 309.12 308.01 2.26 o -1 2 1 794.06 749.90 4.69 o 1 2 1 71.52 88.53 0.83 o 2 2 1 1123.63 1177.63 7.25 o 3 2 1 4.09 6.11 0.20 o 4 2 1 58.74 57.17 0.55 o 5 2 1 4.15 3.49 0.19 o 6 2 1 62.02 61.60 0.86 o 7 2 1 76.80 81.34 1.20 o 8 2 1 14.91 13.95 0.54 o 9 2 1 0.75 0.79 0.29 o -9 3 1 17.62 15.58 0.68 o -8 3 1 0.68 1.07 0.23 o -7 3 1 22.74 22.50 0.60 o -6 3 1 8.24 10.60 0.32 o -5 3 1 104.17 102.10 1.04 o -4 3 1 178.65 156.60 1.89 o -3 3 1 242.85 263.38 2.21 o -2 3 1 15.71 16.71 0.30 o -1 3 1 869.13 869.88 5.50 o 0 3 1 1138.45 1143.70 7.50 o 1 3 1 220.36 250.42 1.92 o 2 3 1 2.10 2.64 0.14 o 3 3 1 45.43 43.92 0.54 o 4 3 1 254.21 265.09 1.82 o 5 3 1 44.30 39.79 0.70 o 6 3 1 60.83 60.97 0.89 o 7 3 1 2.88 1.98 0.36 o 8 3 1 0.00 0.33 0.21 o 9 3 1 13.72 14.84 0.73 o -9 4 1 9.07 11.06 0.62 o -8 4 1 14.68 13.96 0.57 o -7 4 1 51.68 54.65 0.99 o -6 4 1 53.71 54.50 0.92 o -5 4 1 1.57 1.30 0.15 o -4 4 1 258.07 259.68 2.10 o -3 4 1 17.16 14.30 0.43 o -2 4 1 129.97 116.38 1.14 o -1 4 1 547.15 566.30 3.72 o 0 4 1 104.92 109.68 1.07 o 1 4 1 283.07 289.98 2.23 o 2 4 1 21.51 28.63 0.42 o 3 4 1 0.43 0.48 0.13 o 4 4 1 3.71 4.84 0.28 o 5 4 1 82.52 78.91 1.27 o 6 4 1 32.25 33.04 0.84 o 7 4 1 55.57 58.70 1.20 o 8 4 1 0.31 0.67 0.27 o 9 4 1 15.65 15.62 0.88 o -8 5 1 0.02 0.25 0.20 o -7 5 1 8.95 8.02 0.64 o -6 5 1 17.81 16.13 0.53 o -5 5 1 1.89 1.17 0.16 o -4 5 1 75.49 74.40 0.88 o -3 5 1 25.60 30.40 0.52 o -2 5 1 1.85 2.93 0.23 o -1 5 1 52.10 51.78 0.74 o 0 5 1 44.27 38.88 0.66 o 1 5 1 3.15 4.68 0.33 o 2 5 1 85.21 82.42 0.88 o 3 5 1 0.00 0.03 0.10 o 4 5 1 7.10 5.61 0.40 o 5 5 1 2.16 3.22 0.33 o 6 5 1 0.03 0.12 0.20 o 7 5 1 2.60 2.27 0.33 o 8 5 1 1.29 1.54 0.38 o -8 6 1 2.04 1.98 0.37 o -7 6 1 0.10 0.32 0.21 o -6 6 1 0.00 -0.17 0.17 o -5 6 1 15.70 12.61 0.51 o -4 6 1 13.19 12.71 0.51 o -3 6 1 13.43 11.33 0.41 o -2 6 1 39.18 41.19 0.66 o -1 6 1 10.24 10.22 0.32 o 0 6 1 273.59 269.04 2.18 o 1 6 1 15.97 17.70 0.42 o 2 6 1 82.52 83.72 1.07 o 3 6 1 8.32 4.71 0.32 o 4 6 1 6.85 7.04 0.44 o 5 6 1 1.49 1.21 0.39 o 6 6 1 0.12 0.46 0.22 o 7 6 1 2.09 1.53 0.31 o -7 7 1 0.07 0.15 0.29 o -6 7 1 3.71 3.76 0.63 o -5 7 1 0.31 0.74 0.29 o -4 7 1 16.54 21.01 0.73 o -3 7 1 0.39 0.16 0.14 o -2 7 1 33.08 34.11 0.86 o -1 7 1 7.73 7.10 0.32 o 0 7 1 86.23 81.00 1.02 o 1 7 1 2.26 3.24 0.27 o 2 7 1 107.88 115.18 1.56 o 3 7 1 25.77 22.34 0.81 o 4 7 1 5.72 5.74 0.51 o 5 7 1 7.56 7.21 0.62 o 6 7 1 4.47 6.07 0.65 o -6 8 1 4.35 3.25 0.90 o -5 8 1 0.39 1.25 0.71 o -4 8 1 9.65 10.20 0.70 o -3 8 1 0.43 0.38 0.25 o -2 8 1 27.98 25.97 0.81 o -1 8 1 0.74 0.76 0.24 o 0 8 1 0.10 0.06 0.18 o 1 8 1 17.86 18.33 0.83 o 2 8 1 18.09 16.65 0.68 o 3 8 1 1.29 0.34 0.28 o 4 8 1 3.55 3.87 0.50 o 5 8 1 7.19 7.02 0.79 o -4 9 1 4.60 2.85 0.58 o -3 9 1 1.99 2.31 0.51 o -2 9 1 14.04 16.38 1.54 o -1 9 1 0.07 0.38 0.23 o 0 9 1 1.17 2.68 0.52 o 1 9 1 0.06 -0.44 0.44 o 2 9 1 0.77 0.84 0.39 o 3 9 1 0.22 0.44 0.37 o -10 0 2 7.71 6.43 0.60 o -9 0 2 10.03 9.79 0.62 o -8 0 2 31.88 31.54 0.74 o -7 0 2 7.52 8.81 0.39 o -6 0 2 55.71 55.00 1.30 o -5 0 2 105.99 110.93 1.94 o -4 0 2 169.11 174.56 2.84 o -3 0 2 93.60 86.82 1.23 o -2 0 2 6858.07 6232.22 63.41 o -1 0 2 1405.16 1401.34 11.89 o 0 0 2 4429.93 3906.73 32.86 o 1 0 2 3.28 2.56 0.12 o 2 0 2 13.37 22.49 0.45 o 3 0 2 1536.59 1555.56 15.99 o 4 0 2 96.24 102.75 2.03 o 5 0 2 413.69 450.14 7.60 o 6 0 2 3.83 4.51 0.36 o 7 0 2 18.02 17.28 2.60 o 8 0 2 24.07 24.35 1.13 o 9 0 2 35.23 37.48 2.39 o -10 1 2 29.61 27.69 0.81 o -9 1 2 0.78 0.70 0.18 o -8 1 2 32.75 34.50 0.58 o -7 1 2 3.50 2.95 0.19 o -6 1 2 210.23 218.57 1.60 o -5 1 2 2.10 1.85 0.14 o -4 1 2 47.59 55.63 0.64 o -3 1 2 421.41 437.18 4.55 o -2 1 2 4872.11 4533.97 28.01 o -1 1 2 233.52 234.85 1.82 o 0 1 2 25.69 30.43 0.34 o 1 1 2 121.88 118.65 0.95 o 2 1 2 151.04 137.56 1.01 o 3 1 2 128.52 137.37 1.03 o 4 1 2 11.84 12.76 0.28 o 5 1 2 32.66 34.20 0.54 o 6 1 2 9.77 10.51 0.52 o 7 1 2 22.38 22.74 0.70 o 8 1 2 22.49 23.13 1.14 o 9 1 2 3.73 3.47 0.44 o -10 2 2 4.26 4.43 0.70 o -9 2 2 21.48 22.21 0.68 o -8 2 2 90.92 92.65 1.13 o -7 2 2 55.23 55.93 0.67 o -6 2 2 1.75 1.11 0.19 o -5 2 2 194.29 203.26 1.66 o -4 2 2 1118.99 1138.57 7.51 o -3 2 2 75.05 84.03 0.94 o -2 2 2 231.34 251.24 2.04 o -1 2 2 170.69 159.86 1.36 o 0 2 2 471.40 458.73 3.18 o 1 2 2 0.38 0.98 0.07 o 2 2 2 79.48 82.54 0.61 o 3 2 2 16.81 18.25 0.31 o 4 2 2 28.30 24.61 0.52 o 5 2 2 27.80 26.11 0.48 o 6 2 2 3.40 2.91 0.37 o 7 2 2 7.39 7.98 0.41 o 8 2 2 0.43 0.99 0.29 o 9 2 2 0.04 0.26 0.26 o -10 3 2 0.34 0.21 0.37 o -9 3 2 2.71 3.74 0.37 o -8 3 2 12.41 13.08 0.53 o -7 3 2 0.01 0.08 0.11 o -6 3 2 0.00 0.08 0.10 o -5 3 2 81.84 85.44 0.84 o -4 3 2 181.74 182.02 1.67 o -3 3 2 85.44 102.76 1.38 o -2 3 2 94.15 96.42 1.10 o -1 3 2 0.87 0.36 0.06 o 0 3 2 494.98 518.82 3.42 o 1 3 2 139.25 142.84 1.13 o 2 3 2 512.68 516.00 3.27 o 3 3 2 12.90 13.89 0.27 o 4 3 2 101.23 94.67 1.03 o 5 3 2 250.94 239.49 2.49 o 6 3 2 77.41 77.79 1.39 o 7 3 2 151.68 155.22 2.56 o 8 3 2 2.11 2.66 0.43 o 9 3 2 2.05 2.00 0.49 o -9 4 2 3.20 3.82 0.35 o -8 4 2 0.07 0.06 0.19 o -7 4 2 6.50 6.09 0.38 o -6 4 2 33.22 31.82 0.59 o -5 4 2 0.45 0.76 0.12 o -4 4 2 3.10 3.28 0.22 o -3 4 2 32.59 29.98 0.77 o -2 4 2 201.68 196.75 1.81 o -1 4 2 161.27 166.74 1.44 o 0 4 2 303.80 306.68 2.32 o 1 4 2 60.54 58.00 0.77 o 2 4 2 122.83 129.71 1.11 o 3 4 2 13.14 9.16 0.31 o 4 4 2 196.12 190.19 2.15 o 5 4 2 28.88 27.98 0.66 o 6 4 2 10.72 11.94 0.50 o 7 4 2 27.97 29.38 2.18 o 8 4 2 8.07 6.42 0.80 o -9 5 2 3.32 2.95 0.35 o -8 5 2 6.60 5.77 0.39 o -7 5 2 11.66 11.58 0.46 o -6 5 2 21.78 22.42 0.52 o -5 5 2 2.16 1.55 0.17 o -4 5 2 9.09 9.45 0.33 o -3 5 2 51.46 50.48 0.85 o -2 5 2 163.73 159.88 1.37 o -1 5 2 11.51 12.53 0.33 o 0 5 2 71.59 70.03 0.91 o 1 5 2 32.73 34.80 0.50 o 2 5 2 11.56 10.94 0.34 o 3 5 2 1.42 1.48 0.36 o 4 5 2 2.01 3.45 0.39 o 5 5 2 16.76 16.00 0.59 o 6 5 2 7.73 8.10 0.50 o 7 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0.23 o 3 8 2 10.87 11.87 0.92 o 4 8 2 16.49 18.76 1.48 o 5 8 2 4.47 5.09 0.69 o -4 9 2 10.62 10.00 1.28 o -3 9 2 6.85 8.94 1.67 o -2 9 2 1.95 2.06 0.56 o -1 9 2 26.08 28.36 1.02 o 0 9 2 6.79 6.42 1.14 o 1 9 2 10.47 10.01 1.19 o 2 9 2 10.00 10.86 1.24 o 3 9 2 1.92 1.73 0.48 o -10 1 3 7.02 7.40 0.44 o -9 1 3 1.17 0.64 0.16 o -8 1 3 3.24 3.59 0.23 o -7 1 3 23.79 23.35 0.42 o -6 1 3 2.68 2.85 0.17 o -5 1 3 51.97 53.22 0.74 o -4 1 3 616.55 628.97 4.11 o -3 1 3 125.40 138.21 1.26 o -2 1 3 1218.13 1244.33 8.53 o -1 1 3 395.82 373.94 2.58 o 0 1 3 0.16 0.06 0.05 o 1 1 3 1562.03 1553.74 8.73 o 2 1 3 60.47 57.87 0.62 o 3 1 3 253.46 288.74 2.30 o 4 1 3 2.01 0.97 0.13 o 5 1 3 54.55 50.35 0.71 o 6 1 3 31.10 28.76 0.60 o 7 1 3 8.49 8.62 0.50 o 8 1 3 25.78 23.31 1.45 o 9 1 3 1.96 1.97 0.38 o -10 2 3 7.44 6.41 0.47 o -9 2 3 0.03 0.06 0.16 o -8 2 3 0.95 0.53 0.14 o -7 2 3 18.42 19.72 0.42 o -6 2 3 0.01 0.33 0.21 o -5 2 3 30.78 33.20 0.54 o -4 2 3 399.55 404.54 3.92 o -3 2 3 26.82 25.43 0.51 o -2 2 3 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