#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:17:54 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180997 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/77/2207775.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_2207775_Fobs loop_ _publ_author_name 'Schlueter, John A.' 'Funk, Russell J.' 'Geiser, Urs' _publ_section_title ; 5-Aminopyrimidine ; _journal_coeditor_code FL6204 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o339 _journal_page_last o341 _journal_volume 62 _journal_year 2006 _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 118.596 _cell_angle_gamma 90.000 _cell_length_a 7.5982 _cell_length_b 10.1226 _cell_length_c 6.8106 _exptl_crystal_F_000 200.00 _reflns_d_resolution_high 0.7212 _cod_data_source_file fl6204Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 5-Aminopyrimidine RT FACE/SAD corr. in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 45.90 _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 1695.21 1631.35 35.70 o 4 0 0 73.05 70.11 1.27 o 6 0 0 298.43 281.52 5.25 o 8 0 0 169.46 176.17 5.78 o 1 1 0 171.47 158.46 1.99 o 3 1 0 281.14 315.53 3.87 o 5 1 0 41.20 39.93 0.60 o 7 1 0 0.41 0.55 0.08 o 0 2 0 449.63 448.98 8.32 o 2 2 0 940.76 887.05 11.16 o 4 2 0 759.42 761.66 9.58 o 6 2 0 0.00 -0.03 0.06 o 8 2 0 9.17 9.12 0.42 o 1 3 0 461.27 473.62 6.56 o 3 3 0 11.22 12.62 0.20 o 5 3 0 0.66 0.81 0.06 o 7 3 0 4.01 4.15 0.22 o 9 3 0 0.10 0.00 0.18 o 0 4 0 149.02 185.09 3.44 o 2 4 0 1.61 0.59 0.04 o 4 4 0 1.08 2.34 0.10 o 6 4 0 8.22 7.96 0.21 o 8 4 0 4.43 4.70 0.23 o 1 5 0 624.59 674.56 8.81 o 3 5 0 18.50 18.57 0.30 o 5 5 0 6.74 6.63 0.18 o 7 5 0 28.94 28.66 0.73 o 0 6 0 793.19 956.11 17.65 o 2 6 0 6.29 10.31 0.22 o 4 6 0 24.35 24.17 0.60 o 6 6 0 15.71 14.23 0.33 o 8 6 0 9.23 9.52 0.33 o 1 7 0 0.01 0.30 0.05 o 3 7 0 651.43 628.10 9.92 o 5 7 0 162.17 160.97 2.62 o 7 7 0 4.81 4.56 0.23 o 0 8 0 40.93 40.61 0.82 o 2 8 0 162.65 160.48 2.59 o 4 8 0 126.49 129.12 2.37 o 6 8 0 9.48 9.68 0.31 o 1 9 0 135.27 112.07 1.65 o 3 9 0 60.38 59.45 1.02 o 5 9 0 5.26 5.51 0.21 o 7 9 0 27.32 28.62 0.68 o 0 10 0 20.50 17.54 0.51 o 2 10 0 26.49 24.25 0.48 o 4 10 0 14.78 15.66 0.36 o 6 10 0 4.34 5.32 0.26 o 1 11 0 10.54 8.61 0.28 o 3 11 0 0.11 0.47 0.11 o 5 11 0 1.90 2.25 0.22 o 0 12 0 3.06 2.49 0.32 o 2 12 0 2.03 1.99 0.17 o 4 12 0 2.65 2.77 0.19 o 1 13 0 0.14 0.08 0.18 o 3 13 0 24.66 30.12 0.70 o 0 14 0 23.44 26.70 1.13 o -9 1 1 4.01 4.27 0.54 o -7 1 1 308.34 308.63 4.70 o -5 1 1 13.53 10.27 0.18 o -3 1 1 973.48 954.27 12.45 o 3 1 1 160.38 153.90 2.00 o 5 1 1 18.44 20.11 0.29 o -8 2 1 0.22 0.21 0.10 o -6 2 1 5.71 4.94 0.14 o -4 2 1 171.16 176.79 2.33 o -2 2 1 13.71 25.41 0.43 o 0 2 1 332.83 360.87 4.71 o 2 2 1 7.99 5.29 0.10 o 4 2 1 75.31 71.58 0.94 o 6 2 1 0.34 0.50 0.09 o 8 2 1 0.03 -0.08 0.11 o -9 3 1 6.68 7.64 0.29 o -7 3 1 0.45 0.44 0.09 o -5 3 1 96.38 113.47 1.64 o -3 3 1 720.31 742.80 10.49 o -1 3 1 191.72 174.88 2.46 o 1 3 1 39.88 41.77 0.60 o 3 3 1 266.75 268.23 3.39 o 5 3 1 74.45 75.36 1.32 o 7 3 1 0.47 0.48 0.14 o -8 4 1 6.22 5.10 0.39 o -6 4 1 3.98 2.95 0.13 o -4 4 1 39.94 39.86 0.61 o -2 4 1 70.16 74.70 1.19 o 0 4 1 157.80 175.55 2.24 o 2 4 1 36.41 38.43 0.52 o 4 4 1 15.15 13.95 0.23 o 6 4 1 2.32 2.74 0.15 o 8 4 1 2.65 2.31 0.20 o -9 5 1 1.78 2.01 0.19 o -7 5 1 37.45 33.13 0.62 o -5 5 1 4.44 2.20 0.17 o -3 5 1 47.08 44.72 0.79 o -1 5 1 270.32 324.52 4.14 o 1 5 1 462.52 532.73 6.76 o 3 5 1 6.39 4.62 0.12 o 5 5 1 0.03 -0.05 0.07 o 7 5 1 13.21 11.92 0.71 o -8 6 1 9.34 8.67 0.28 o -6 6 1 10.27 10.18 0.31 o -4 6 1 180.61 166.48 2.69 o -2 6 1 75.26 77.76 1.14 o 0 6 1 232.21 263.38 3.36 o 2 6 1 0.02 0.14 0.07 o 4 6 1 125.83 119.16 1.94 o 6 6 1 0.67 0.67 0.12 o -7 7 1 2.04 2.12 0.15 o -5 7 1 18.23 17.91 0.38 o -3 7 1 228.75 226.84 3.63 o -1 7 1 8.76 8.90 0.23 o 1 7 1 4.37 5.17 0.12 o 5 7 1 26.33 27.13 1.11 o 7 7 1 0.41 0.42 0.17 o -8 8 1 4.33 4.51 0.24 o -6 8 1 4.32 3.99 0.18 o -4 8 1 360.70 359.05 5.71 o -2 8 1 183.07 174.94 2.82 o 0 8 1 131.56 131.28 1.88 o 2 8 1 14.65 13.86 0.26 o 4 8 1 238.83 241.39 3.70 o 6 8 1 2.77 3.05 0.27 o -7 9 1 0.06 -0.12 0.12 o -5 9 1 1.23 0.77 0.12 o -3 9 1 10.76 11.11 0.27 o -1 9 1 2.59 2.52 0.13 o 1 9 1 0.91 0.91 0.12 o 3 9 1 7.65 7.29 0.22 o 5 9 1 2.47 2.12 0.17 o -6 10 1 23.31 24.93 0.53 o -4 10 1 5.77 5.57 0.21 o -2 10 1 0.10 -0.07 0.08 o 0 10 1 104.21 81.04 1.33 o 2 10 1 12.41 10.84 0.27 o 4 10 1 6.19 5.95 0.30 o -5 11 1 1.98 2.68 0.18 o -3 11 1 7.18 6.37 0.22 o -1 11 1 3.54 2.97 0.21 o 1 11 1 1.82 1.45 0.15 o 3 11 1 4.03 3.25 0.17 o 5 11 1 0.99 0.96 0.17 o -4 12 1 19.69 24.22 0.52 o -2 12 1 15.75 19.34 0.48 o 0 12 1 3.04 2.16 0.22 o 2 12 1 8.12 9.12 0.31 o 4 12 1 12.24 15.09 0.44 o -3 13 1 2.55 2.27 0.21 o -1 13 1 0.64 1.13 0.22 o 1 13 1 1.75 2.62 0.26 o -10 0 2 3.77 5.12 0.51 o -8 0 2 230.06 239.95 7.35 o -6 0 2 1073.30 1018.51 18.82 o -4 0 2 0.97 1.69 0.09 o -2 0 2 70.80 66.52 1.25 o 2 0 2 1516.32 1506.45 27.81 o 4 0 2 33.54 32.64 0.80 o 6 0 2 24.85 24.47 0.64 o -9 1 2 6.08 6.00 0.37 o -7 1 2 1.68 1.69 0.16 o -5 1 2 36.67 30.38 0.43 o -3 1 2 502.55 564.54 7.37 o -1 1 2 189.97 192.23 2.51 o 1 1 2 31.79 28.90 0.45 o 3 1 2 40.46 46.92 0.70 o 5 1 2 15.99 15.88 0.31 o 7 1 2 0.44 0.47 0.12 o -10 2 2 27.73 29.89 0.84 o -8 2 2 0.71 0.57 0.10 o -6 2 2 16.73 15.69 0.34 o -4 2 2 809.22 891.98 11.63 o -2 2 2 2106.94 1982.14 31.72 o 0 2 2 93.11 109.37 1.44 o 2 2 2 14.18 10.38 0.18 o 4 2 2 215.20 213.21 2.91 o 6 2 2 4.41 4.40 0.19 o -9 3 2 0.02 -0.08 0.10 o -7 3 2 15.45 14.98 0.42 o -5 3 2 13.92 14.64 0.29 o -3 3 2 43.35 53.03 0.79 o -1 3 2 188.54 177.90 2.34 o 3 3 2 0.13 0.11 0.05 o 5 3 2 3.59 3.16 0.16 o 7 3 2 0.01 -0.11 0.13 o -8 4 2 5.22 5.48 0.20 o -6 4 2 9.85 7.53 0.20 o -4 4 2 0.46 1.89 0.09 o -2 4 2 1.47 2.93 0.08 o 0 4 2 66.50 83.57 1.22 o 2 4 2 16.87 20.49 0.31 o 4 4 2 4.67 5.34 0.15 o 6 4 2 5.09 4.60 0.35 o -9 5 2 3.39 2.78 0.20 o -7 5 2 74.61 64.99 1.12 o -5 5 2 45.74 41.61 0.73 o -3 5 2 15.44 17.91 0.34 o -1 5 2 257.16 271.20 3.47 o 1 5 2 335.28 359.49 4.55 o 3 5 2 8.39 9.16 0.27 o 5 5 2 0.32 0.20 0.11 o 7 5 2 4.09 4.16 0.39 o -8 6 2 11.36 9.43 0.54 o -6 6 2 67.18 57.61 1.00 o -4 6 2 4.40 4.30 0.16 o -2 6 2 12.29 9.78 0.16 o 0 6 2 354.97 387.56 4.90 o 2 6 2 39.93 41.85 0.59 o 4 6 2 12.97 13.49 0.49 o 6 6 2 0.61 0.51 0.16 o -7 7 2 9.96 9.43 0.31 o -5 7 2 86.84 84.04 1.41 o -3 7 2 960.52 943.97 14.90 o -1 7 2 69.22 66.07 0.86 o 1 7 2 20.00 22.58 0.33 o 3 7 2 149.94 147.08 2.42 o 5 7 2 102.54 101.44 2.52 o -8 8 2 10.74 11.17 0.35 o -6 8 2 11.03 10.54 0.45 o -4 8 2 134.27 135.17 2.21 o -2 8 2 222.29 223.95 3.59 o 0 8 2 33.69 32.20 0.46 o 2 8 2 44.13 42.59 0.70 o 4 8 2 54.70 55.99 1.15 o 6 8 2 5.79 5.66 0.42 o -7 9 2 54.83 60.17 1.08 o -5 9 2 6.25 6.71 0.22 o -3 9 2 100.36 100.32 1.66 o -1 9 2 26.13 20.25 0.60 o 1 9 2 137.46 118.83 2.07 o 3 9 2 7.01 6.63 0.28 o 5 9 2 12.94 12.91 0.37 o -6 10 2 8.86 10.34 0.38 o -4 10 2 22.76 24.50 0.50 o -2 10 2 28.14 25.94 0.50 o 0 10 2 14.39 13.41 0.36 o 2 10 2 9.14 8.24 0.26 o 4 10 2 2.94 3.41 0.20 o -5 11 2 4.43 4.39 0.24 o -3 11 2 0.00 0.17 0.10 o -1 11 2 4.58 4.46 0.22 o 1 11 2 12.00 9.55 0.38 o 3 11 2 1.21 1.41 0.16 o -4 12 2 4.68 4.83 0.22 o -2 12 2 2.70 3.22 0.26 o 0 12 2 1.27 0.94 0.19 o 2 12 2 0.36 0.10 0.23 o -3 13 2 34.86 41.00 1.08 o -1 13 2 2.93 2.94 0.27 o 1 13 2 0.39 1.08 0.32 o -9 1 3 3.38 3.97 0.66 o -7 1 3 386.09 372.36 5.91 o -5 1 3 248.41 224.18 2.95 o -3 1 3 585.96 596.13 7.78 o -1 1 3 96.50 111.15 1.59 o 1 1 3 1478.10 1439.76 20.89 o 3 1 3 1.42 2.28 0.12 o 5 1 3 18.14 18.90 0.39 o 7 1 3 12.12 12.99 0.44 o -10 2 3 3.43 4.26 0.31 o -8 2 3 0.13 -0.01 0.08 o -6 2 3 18.42 17.74 0.35 o -4 2 3 71.31 75.40 1.01 o -2 2 3 92.78 112.51 1.49 o 0 2 3 36.91 35.46 0.68 o 2 2 3 2.66 2.33 0.09 o 4 2 3 12.68 12.66 0.29 o 6 2 3 1.87 1.49 0.15 o -9 3 3 21.96 24.70 0.59 o -7 3 3 1.62 1.92 0.12 o -5 3 3 43.72 56.29 0.85 o -3 3 3 478.88 524.22 6.86 o -1 3 3 155.11 150.62 1.99 o 1 3 3 2.52 2.83 0.09 o 3 3 3 40.79 40.04 0.71 o 5 3 3 29.02 28.82 0.60 o -8 4 3 8.48 7.19 0.25 o -6 4 3 5.96 2.65 0.13 o -4 4 3 21.22 19.25 0.32 o -2 4 3 43.23 44.43 0.67 o 0 4 3 38.46 40.17 0.56 o 2 4 3 14.31 14.70 0.26 o 4 4 3 1.78 2.01 0.13 o 6 4 3 0.43 0.32 0.13 o -9 5 3 0.21 0.07 0.12 o -7 5 3 46.93 36.91 0.68 o -5 5 3 27.14 16.27 0.34 o -3 5 3 22.01 19.85 0.43 o -1 5 3 24.73 30.90 0.49 o 1 5 3 171.64 179.73 2.58 o 3 5 3 2.18 3.01 0.11 o 5 5 3 0.01 -0.09 0.10 o -8 6 3 2.38 1.85 0.16 o -6 6 3 46.45 43.82 0.78 o -4 6 3 82.95 74.07 1.24 o -2 6 3 166.72 168.95 2.75 o 0 6 3 43.70 44.47 0.61 o 2 6 3 10.91 10.85 0.23 o 4 6 3 37.65 35.86 0.75 o 6 6 3 4.97 4.60 0.26 o -9 7 3 12.84 15.78 0.49 o -7 7 3 1.21 1.22 0.13 o -5 7 3 1.57 1.54 0.13 o -3 7 3 157.07 153.51 2.48 o -1 7 3 41.64 41.91 0.57 o 1 7 3 5.94 5.21 0.13 o 3 7 3 17.14 16.86 0.46 o 5 7 3 12.61 13.70 0.43 o -8 8 3 0.12 -0.12 0.12 o -6 8 3 31.96 31.43 0.61 o -4 8 3 176.88 173.97 2.82 o -2 8 3 297.19 297.90 4.75 o 0 8 3 23.67 22.36 0.36 o 2 8 3 3.56 3.65 0.20 o 4 8 3 62.40 63.70 1.73 o -7 9 3 0.50 0.32 0.14 o -5 9 3 0.37 0.14 0.10 o -3 9 3 9.52 9.45 0.26 o -1 9 3 4.64 4.42 0.17 o 1 9 3 0.31 0.16 0.07 o 3 9 3 3.16 3.08 0.17 o -6 10 3 41.91 46.48 0.86 o -4 10 3 0.00 -0.10 0.10 o -2 10 3 4.47 4.61 0.18 o 0 10 3 40.46 32.95 1.13 o 2 10 3 19.18 16.73 0.73 o 4 10 3 1.01 0.81 0.16 o -5 11 3 1.76 2.21 0.17 o -3 11 3 4.35 3.77 0.19 o -1 11 3 3.24 3.06 0.19 o 1 11 3 1.07 0.95 0.29 o 3 11 3 1.00 0.72 0.14 o -4 12 3 15.30 17.70 0.62 o -2 12 3 15.44 20.04 0.51 o 0 12 3 2.62 2.21 0.35 o 2 12 3 2.47 1.92 0.35 o -3 13 3 2.88 3.06 0.29 o -1 13 3 0.07 0.09 0.29 o -10 0 4 7.25 7.11 0.58 o -8 0 4 108.32 101.99 3.23 o -6 0 4 1230.11 1171.21 21.60 o -4 0 4 147.56 131.23 2.46 o -2 0 4 30.47 32.30 0.64 o 0 0 4 1016.25 1066.78 24.97 o 2 0 4 469.08 470.60 11.08 o 4 0 4 0.90 1.02 0.16 o 6 0 4 0.11 0.09 0.16 o -9 1 4 14.25 15.18 0.53 o -7 1 4 7.74 7.53 0.19 o -5 1 4 12.42 9.56 0.23 o -3 1 4 180.25 189.41 2.49 o -1 1 4 64.52 71.55 1.08 o 1 1 4 4.78 5.60 0.17 o 3 1 4 4.28 5.64 0.19 o 5 1 4 3.31 3.60 0.23 o -10 2 4 50.73 55.56 1.39 o -8 2 4 12.86 13.92 0.37 o -6 2 4 37.16 36.87 0.59 o -4 2 4 176.39 192.06 2.53 o -2 2 4 727.54 715.52 9.35 o 0 2 4 0.26 1.23 0.09 o 2 2 4 13.97 14.00 0.36 o 4 2 4 25.92 26.26 1.14 o 6 2 4 3.60 3.64 0.23 o -9 3 4 0.01 0.03 0.13 o -7 3 4 10.45 10.25 0.25 o -5 3 4 31.47 33.05 0.53 o -3 3 4 15.11 15.10 0.24 o -1 3 4 5.32 4.48 0.11 o 1 3 4 7.56 9.40 0.23 o 3 3 4 0.20 0.10 0.07 o 5 3 4 1.34 0.94 0.14 o -10 4 4 0.56 0.68 0.18 o -8 4 4 2.80 3.00 0.25 o -6 4 4 7.55 5.54 0.18 o -4 4 4 2.28 3.53 0.11 o -2 4 4 0.46 1.26 0.06 o 0 4 4 15.19 18.36 0.32 o 2 4 4 11.76 12.20 0.29 o 4 4 4 4.41 3.92 0.19 o -9 5 4 0.95 0.67 0.13 o -7 5 4 76.08 67.33 1.16 o -5 5 4 67.84 60.32 1.03 o -3 5 4 2.35 2.87 0.12 o -1 5 4 20.98 22.33 0.34 o 1 5 4 71.98 70.56 1.29 o 3 5 4 3.17 3.64 0.19 o 5 5 4 1.59 1.17 0.15 o -8 6 4 4.17 2.55 0.18 o -6 6 4 83.63 74.60 1.27 o -4 6 4 3.76 2.85 0.13 o -2 6 4 15.58 15.42 0.28 o 0 6 4 40.89 41.15 0.66 o 2 6 4 22.35 22.04 0.45 o 4 6 4 1.45 1.39 0.15 o -9 7 4 60.41 66.46 1.71 o -7 7 4 1.65 1.33 0.13 o -5 7 4 6.76 6.84 0.21 o -3 7 4 478.29 468.77 7.44 o -1 7 4 118.36 119.74 2.24 o 1 7 4 9.48 9.47 0.21 o 3 7 4 11.97 11.88 0.47 o -8 8 4 24.33 27.65 0.58 o -6 8 4 9.64 9.60 0.27 o -4 8 4 61.67 62.05 1.07 o -2 8 4 120.67 124.32 2.47 o 0 8 4 19.14 17.08 0.31 o 2 8 4 5.76 5.51 0.20 o 4 8 4 12.18 11.58 0.60 o -7 9 4 39.01 43.46 0.86 o -5 9 4 41.80 44.27 1.12 o -3 9 4 45.63 44.34 0.80 o -1 9 4 0.81 1.13 0.13 o 1 9 4 48.66 48.64 0.92 o 3 9 4 0.26 0.21 0.14 o -6 10 4 7.79 9.10 0.56 o -4 10 4 12.82 15.08 0.36 o -2 10 4 8.95 8.68 0.26 o 0 10 4 4.23 3.99 0.35 o 2 10 4 1.53 1.52 0.21 o -5 11 4 5.69 6.24 0.28 o -3 11 4 0.15 0.12 0.12 o -1 11 4 1.20 1.65 0.26 o 1 11 4 6.63 6.28 0.37 o -4 12 4 2.81 2.79 0.19 o -2 12 4 1.71 2.11 0.26 o 0 12 4 0.03 0.12 0.20 o -9 1 5 24.63 26.37 1.55 o -7 1 5 162.57 161.61 2.66 o -5 1 5 319.43 305.13 4.15 o -3 1 5 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