#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/41/2214190.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_2214190_Fobs loop_ _publ_author_name 'Portalone, Gustavo' _publ_section_title ; 2,4-Diamino-1,3,5-triazine (guanamine) ; _journal_coeditor_code FJ2037 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3232 _journal_volume 63 _journal_year 2007 _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 99.643 _cell_angle_gamma 90.000 _cell_length_a 9.8631 _cell_length_b 3.7180 _cell_length_c 12.9609 _exptl_crystal_F_000 232.00 _reflns_d_resolution_high 0.6524 _[local]_cod_data_source_file fj2037Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' GUANAMIN (CAOS,R=3.64%)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 47.94 _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 0 121.92 119.99 0.85 o 3 0 0 1576.99 1660.68 7.71 o 4 0 0 452.86 482.37 3.28 o 5 0 0 435.53 476.40 3.30 o 6 0 0 1316.40 1469.06 9.55 o 7 0 0 29.69 31.90 0.39 o 8 0 0 6.43 5.20 0.21 o 9 0 0 52.31 48.62 0.53 o 10 0 0 59.14 51.37 0.57 o 11 0 0 0.09 0.20 0.21 o 12 0 0 0.24 0.46 0.23 o 2 1 0 112.79 131.80 0.98 o 3 1 0 9.47 10.64 0.18 o 4 1 0 1.63 1.81 0.13 o 5 1 0 448.35 466.06 3.20 o 6 1 0 80.54 84.25 0.73 o 7 1 0 93.99 98.82 0.85 o 8 1 0 23.07 23.53 0.35 o 9 1 0 0.10 0.06 0.34 o 10 1 0 4.15 4.21 0.23 o 11 1 0 1.20 1.07 0.22 o 12 1 0 0.04 0.48 0.25 o 13 1 0 0.65 0.69 0.27 o 14 1 0 0.00 0.15 0.27 o 0 2 0 198.03 204.53 1.47 o 1 2 0 460.95 535.97 3.63 o 2 2 0 10.07 10.64 0.20 o 3 2 0 15.53 20.02 0.28 o 4 2 0 0.28 0.27 0.15 o 5 2 0 93.11 89.12 0.77 o 6 2 0 187.06 179.38 1.37 o 7 2 0 308.47 295.80 2.14 o 8 2 0 1.98 1.69 0.21 o 9 2 0 0.81 1.01 0.21 o 10 2 0 10.01 9.85 0.30 o 11 2 0 3.73 2.59 0.26 o 12 2 0 18.42 18.28 0.41 o 13 2 0 0.00 0.14 0.28 o 1 3 0 58.74 68.04 0.62 o 2 3 0 2.80 3.20 0.20 o 3 3 0 20.92 22.45 0.35 o 4 3 0 22.95 21.25 0.34 o 5 3 0 150.55 145.99 1.19 o 6 3 0 54.28 53.10 0.59 o 7 3 0 21.60 20.89 0.37 o 8 3 0 0.77 0.38 0.23 o 9 3 0 15.07 15.04 0.35 o 10 3 0 0.98 1.15 0.27 o 11 3 0 31.90 34.20 0.53 o 12 3 0 0.02 0.15 0.30 o 0 4 0 81.94 92.01 0.84 o 1 4 0 0.46 0.58 0.20 o 2 4 0 4.46 4.69 0.24 o 3 4 0 2.20 1.86 0.23 o 4 4 0 68.23 70.63 0.71 o 5 4 0 5.18 5.79 0.28 o 6 4 0 14.01 13.85 0.35 o 7 4 0 3.84 3.77 0.29 o 8 4 0 4.44 3.90 0.31 o 9 4 0 0.01 0.62 0.29 o 10 4 0 5.41 5.89 0.35 o 1 5 0 1.36 1.58 0.26 o 2 5 0 12.94 14.20 0.38 o 3 5 0 1.58 1.23 0.28 o 4 5 0 24.62 24.19 0.46 o 5 5 0 1.40 1.30 0.29 o 6 5 0 4.15 4.21 0.32 o 7 5 0 2.91 2.60 0.32 o -14 1 1 10.07 10.93 0.36 o -13 1 1 0.27 0.10 0.34 o -12 1 1 41.88 40.51 0.53 o -11 1 1 0.11 0.28 0.21 o -10 1 1 28.41 26.11 0.39 o -9 1 1 18.11 14.55 0.30 o -8 1 1 42.38 38.96 0.46 o -7 1 1 14.04 11.60 0.25 o -6 1 1 95.37 97.89 0.83 o -5 1 1 88.65 92.52 0.76 o -4 1 1 353.13 379.77 2.63 o -3 1 1 132.07 139.79 1.02 o -2 1 1 857.38 904.70 5.78 o -1 1 1 243.35 222.63 1.75 o 0 1 1 909.61 1038.17 5.76 o 2 1 1 5.96 4.81 0.14 o 3 1 1 169.58 177.69 1.29 o 4 1 1 94.81 76.91 0.64 o 5 1 1 32.99 33.07 0.36 o 6 1 1 194.21 178.81 1.35 o 7 1 1 9.36 12.91 0.26 o 8 1 1 50.41 46.92 0.50 o 9 1 1 0.18 0.23 0.19 o 11 1 1 39.53 39.49 0.51 o 12 1 1 4.55 5.81 0.30 o 13 1 1 9.98 10.72 0.36 o 14 1 1 1.21 2.23 0.30 o -14 2 1 3.49 2.83 0.32 o -13 2 1 3.60 4.19 0.31 o -12 2 1 9.40 9.42 0.34 o -11 2 1 37.61 38.95 0.54 o -10 2 1 2.09 2.34 0.24 o -9 2 1 0.51 0.03 0.67 o -8 2 1 2.49 2.76 0.21 o -7 2 1 4.97 6.72 0.23 o -6 2 1 2.06 1.31 0.19 o -5 2 1 2.04 1.17 0.17 o -4 2 1 90.99 100.33 0.81 o -3 2 1 167.81 161.81 1.21 o -2 2 1 11.73 13.05 0.21 o -1 2 1 129.65 155.93 1.15 o 0 2 1 6.32 4.46 0.15 o 1 2 1 64.01 65.94 0.57 o 2 2 1 304.43 309.41 2.17 o 3 2 1 233.73 239.13 1.72 o 4 2 1 25.81 26.31 0.32 o 5 2 1 0.18 0.08 0.17 o 6 2 1 177.40 165.18 1.26 o 7 2 1 23.47 18.89 0.32 o 8 2 1 0.15 0.04 0.43 o 9 2 1 23.01 22.91 0.36 o 10 2 1 8.24 8.80 0.29 o 11 2 1 1.16 1.15 0.25 o 12 2 1 67.66 71.73 0.76 o 13 2 1 15.96 17.79 0.43 o -12 3 1 12.45 13.50 0.41 o -11 3 1 19.32 20.85 0.44 o -10 3 1 0.16 0.14 0.27 o -9 3 1 7.27 6.84 0.30 o -8 3 1 0.77 0.86 0.22 o -7 3 1 0.27 0.49 0.22 o -6 3 1 95.25 95.36 0.86 o -5 3 1 122.29 125.63 1.02 o -4 3 1 2.44 2.32 0.20 o -3 3 1 0.91 0.94 0.19 o -2 3 1 0.33 0.44 0.17 o -1 3 1 83.00 96.30 0.81 o 0 3 1 11.96 12.30 0.24 o 1 3 1 22.74 27.11 0.35 o 2 3 1 138.89 149.07 1.15 o 3 3 1 0.35 0.45 0.18 o 4 3 1 0.63 1.07 0.19 o 5 3 1 247.23 240.83 1.77 o 6 3 1 24.28 24.13 0.37 o 7 3 1 43.90 39.86 0.50 o 8 3 1 42.90 42.40 0.52 o 9 3 1 0.28 0.51 0.24 o 10 3 1 0.01 0.12 0.26 o 11 3 1 16.46 18.99 0.42 o 12 3 1 6.52 6.32 0.34 o -10 4 1 36.68 36.62 0.57 o -9 4 1 0.13 0.45 0.29 o -8 4 1 0.70 1.08 0.28 o -7 4 1 1.38 1.10 0.28 o -6 4 1 31.25 31.17 0.47 o -5 4 1 38.09 39.36 0.52 o -4 4 1 123.58 130.96 1.11 o -3 4 1 2.03 1.85 0.23 o -2 4 1 4.37 4.25 0.24 o -1 4 1 18.59 22.14 0.37 o 0 4 1 4.77 5.21 0.23 o 1 4 1 0.27 0.34 0.19 o 2 4 1 11.51 11.76 0.29 o 3 4 1 0.00 0.10 0.21 o 4 4 1 3.26 2.56 0.24 o 5 4 1 68.28 65.79 0.70 o 6 4 1 29.02 28.40 0.45 o 7 4 1 3.18 2.77 0.28 o 8 4 1 0.48 0.55 0.27 o 9 4 1 0.07 0.14 0.27 o -7 5 1 1.29 0.90 0.32 o -6 5 1 2.33 1.78 0.32 o -5 5 1 19.62 19.39 0.46 o -4 5 1 3.51 3.65 0.32 o -3 5 1 14.25 15.50 0.40 o -2 5 1 1.60 1.73 0.27 o -1 5 1 0.01 0.12 0.24 o 0 5 1 4.61 4.23 0.27 o 1 5 1 13.25 12.24 0.36 o 3 5 1 0.02 0.13 0.26 o 4 5 1 9.11 8.22 0.34 o -13 0 2 0.18 0.45 0.25 o -12 0 2 1.69 1.84 0.25 o -11 0 2 164.79 134.13 1.14 o -10 0 2 6.81 8.26 0.26 o -9 0 2 137.56 111.69 0.96 o -8 0 2 7.14 4.28 0.21 o -7 0 2 43.65 47.95 0.50 o -6 0 2 154.29 183.35 1.37 o -5 0 2 970.32 1096.54 7.18 o -4 0 2 1167.03 1411.97 8.37 o -3 0 2 345.69 381.00 2.60 o -2 0 2 0.08 0.56 0.11 o 0 0 2 384.32 401.35 2.64 o 2 0 2 565.84 527.75 3.50 o 3 0 2 65.74 69.61 0.57 o 4 0 2 0.45 0.15 0.12 o 5 0 2 1.58 0.57 0.13 o 6 0 2 15.96 18.16 0.27 o 7 0 2 298.88 296.43 2.15 o 8 0 2 114.55 117.62 0.97 o 9 0 2 228.62 233.29 1.75 o 10 0 2 4.00 3.08 0.23 o 11 0 2 20.69 20.51 0.37 o 12 0 2 21.65 24.21 0.43 o -14 1 2 1.43 1.11 0.30 o -13 1 2 0.78 1.13 0.26 o -12 1 2 5.44 4.53 0.27 o -11 1 2 27.23 26.23 0.41 o -10 1 2 96.16 76.10 0.73 o -9 1 2 8.76 6.31 0.23 o -8 1 2 17.26 17.37 0.31 o -7 1 2 23.60 19.54 0.32 o -6 1 2 179.50 183.31 1.43 o -5 1 2 761.31 792.78 5.41 o -4 1 2 4.05 4.46 0.15 o -3 1 2 132.77 146.61 1.06 o -2 1 2 727.07 698.95 4.50 o -1 1 2 28.12 24.59 0.26 o 0 1 2 1191.28 1374.06 6.96 o 2 1 2 10.91 12.64 0.19 o 3 1 2 155.01 149.63 1.09 o 4 1 2 171.27 171.32 1.27 o 5 1 2 15.62 15.84 0.25 o 6 1 2 0.13 0.17 0.16 o 7 1 2 695.00 682.88 4.71 o 8 1 2 196.13 186.38 1.44 o 9 1 2 5.55 5.26 0.23 o 10 1 2 6.44 6.72 0.25 o 11 1 2 3.49 3.88 0.26 o 12 1 2 4.16 4.27 0.29 o 13 1 2 34.92 38.77 0.57 o 14 1 2 19.99 23.83 0.47 o -14 2 2 0.19 0.13 0.34 o -13 2 2 12.15 12.04 0.37 o -12 2 2 7.45 5.60 0.31 o -11 2 2 0.47 0.89 0.25 o -10 2 2 0.07 0.11 0.22 o -9 2 2 17.06 16.63 0.33 o -8 2 2 5.00 3.65 0.22 o -7 2 2 11.58 10.40 0.26 o -6 2 2 3.77 3.29 0.20 o -5 2 2 2.24 2.14 0.18 o -4 2 2 74.98 77.14 0.67 o -3 2 2 13.58 13.81 0.22 o -2 2 2 41.04 49.31 0.46 o -1 2 2 121.78 126.04 0.95 o 0 2 2 780.74 804.71 5.66 o 1 2 2 57.74 57.83 0.52 o 2 2 2 2298.11 2489.29 13.60 o 3 2 2 0.26 0.27 0.15 o 4 2 2 2.11 2.75 0.17 o 5 2 2 6.36 6.16 0.21 o 6 2 2 660.89 628.54 4.34 o 7 2 2 11.89 10.86 0.27 o 8 2 2 227.87 224.27 1.67 o 9 2 2 0.69 1.17 0.21 o 10 2 2 4.73 4.92 0.27 o 11 2 2 0.06 0.08 0.43 o 12 2 2 5.22 7.02 0.33 o 13 2 2 0.53 0.48 0.29 o -12 3 2 0.01 0.15 0.30 o -11 3 2 0.16 0.17 0.29 o -10 3 2 0.13 0.36 0.34 o -9 3 2 2.75 2.27 0.26 o -8 3 2 6.67 6.67 0.27 o -7 3 2 6.68 7.01 0.27 o -6 3 2 0.07 0.35 0.20 o -5 3 2 1.93 2.23 0.21 o -4 3 2 6.52 7.15 0.24 o -3 3 2 0.23 0.16 0.18 o -2 3 2 18.30 21.11 0.32 o -1 3 2 4.84 4.66 0.20 o 0 3 2 14.55 18.03 0.29 o 1 3 2 186.67 201.21 1.52 o 2 3 2 41.93 40.43 0.47 o 3 3 2 31.19 30.41 0.40 o 4 3 2 72.03 71.75 0.67 o 5 3 2 31.79 31.37 0.41 o 6 3 2 57.22 54.20 0.58 o 7 3 2 77.72 76.46 0.73 o 8 3 2 2.16 1.93 0.23 o 9 3 2 0.10 0.24 0.28 o 10 3 2 4.61 4.95 0.29 o 11 3 2 1.05 1.14 0.28 o 12 3 2 0.78 1.14 0.29 o -10 4 2 3.72 3.94 0.33 o -9 4 2 0.20 0.36 0.29 o -8 4 2 2.92 2.68 0.30 o -7 4 2 3.69 4.16 0.29 o -6 4 2 1.53 1.80 0.26 o -5 4 2 3.87 4.15 0.27 o -4 4 2 18.36 19.69 0.37 o -3 4 2 1.23 1.40 0.21 o -2 4 2 1.97 2.49 0.21 o -1 4 2 29.35 32.42 0.44 o 0 4 2 0.11 0.41 0.20 o 1 4 2 13.57 13.37 0.30 o 2 4 2 0.51 0.80 0.21 o 3 4 2 29.11 27.73 0.41 o 4 4 2 0.00 0.07 0.34 o 5 4 2 39.99 38.42 0.52 o 6 4 2 0.61 0.96 0.25 o 7 4 2 4.76 4.55 0.29 o 9 4 2 6.47 5.88 0.32 o 10 4 2 0.79 0.49 0.29 o -7 5 2 0.39 0.50 0.30 o -6 5 2 2.21 1.85 0.31 o -5 5 2 10.98 11.41 0.38 o -4 5 2 4.45 4.74 0.33 o -3 5 2 33.56 36.98 0.55 o -1 5 2 2.17 2.00 0.26 o 0 5 2 0.31 0.34 0.24 o 2 5 2 0.80 0.78 0.26 o 3 5 2 2.04 1.88 0.28 o 4 5 2 1.72 1.75 0.27 o 5 5 2 1.66 1.79 0.28 o 6 5 2 1.96 1.19 0.30 o -14 1 3 27.11 27.67 0.49 o -13 1 3 0.23 0.47 0.26 o -12 1 3 2.39 2.68 0.26 o -11 1 3 51.48 47.45 0.56 o -10 1 3 30.86 22.48 0.37 o -9 1 3 2.71 3.63 0.22 o -8 1 3 144.59 123.24 1.03 o -7 1 3 0.00 0.60 0.17 o -6 1 3 11.83 13.13 0.24 o -5 1 3 63.04 70.26 0.61 o -4 1 3 359.50 384.44 2.70 o -3 1 3 608.60 698.09 4.65 o -2 1 3 22.35 16.71 0.22 o -1 1 3 4.11 4.38 0.13 o 0 1 3 474.66 560.86 3.65 o 1 1 3 338.06 358.65 2.47 o 2 1 3 684.31 766.79 5.03 o 3 1 3 86.71 91.22 0.73 o 4 1 3 87.17 87.25 0.71 o 5 1 3 31.20 29.01 0.35 o 6 1 3 0.45 0.44 0.17 o 7 1 3 467.28 446.06 3.07 o 8 1 3 44.74 44.96 0.51 o 9 1 3 33.81 32.76 0.43 o 10 1 3 59.84 61.17 0.64 o 11 1 3 0.67 0.97 0.24 o 12 1 3 6.56 7.05 0.32 o 13 1 3 8.73 10.48 0.36 o 14 1 3 0.76 1.04 0.30 o -14 2 3 3.88 4.43 0.33 o -13 2 3 1.16 1.69 0.29 o -12 2 3 9.49 8.44 0.33 o -11 2 3 5.43 5.85 0.29 o -10 2 3 1.83 2.05 0.24 o -9 2 3 6.56 3.89 0.25 o -8 2 3 0.00 0.36 0.19 o -7 2 3 0.07 0.31 0.19 o -6 2 3 0.06 0.68 0.19 o -5 2 3 107.11 110.41 0.92 o -4 2 3 392.31 425.55 3.02 o -3 2 3 23.23 27.88 0.33 o -2 2 3 138.96 164.18 1.22 o -1 2 3 51.17 52.32 0.48 o 0 2 3 37.28 36.97 0.37 o 1 2 3 33.70 33.17 0.35 o 2 2 3 137.00 132.81 1.03 o 3 2 3 0.66 0.79 0.15 o 4 2 3 54.43 58.69 0.55 o 5 2 3 34.94 31.66 0.39 o 6 2 3 87.12 81.14 0.73 o 7 2 3 46.12 43.86 0.50 o 8 2 3 11.91 9.94 0.28 o 9 2 3 22.03 20.70 0.37 o 10 2 3 0.16 0.01 1.81 o 11 2 3 0.88 1.29 0.26 o 12 2 3 5.25 5.35 0.32 o 13 2 3 0.46 0.66 0.29 o -12 3 3 0.57 0.48 0.31 o -11 3 3 3.91 4.53 0.32 o -10 3 3 72.07 71.43 0.78 o -9 3 3 4.19 4.02 0.29 o -8 3 3 6.04 5.26 0.27 o -7 3 3 4.05 3.66 0.24 o -6 3 3 2.29 1.88 0.21 o -5 3 3 14.63 14.17 0.29 o -4 3 3 67.75 71.58 0.67 o -3 3 3 78.85 94.54 0.81 o -2 3 3 17.34 16.93 0.29 o -1 3 3 5.32 5.72 0.21 o 0 3 3 140.98 156.45 1.23 o 1 3 3 8.42 9.90 0.24 o 2 3 3 37.52 36.09 0.43 o 3 3 3 354.59 350.51 2.47 o 4 3 3 8.04 8.57 0.26 o 5 3 3 0.51 0.53 0.20 o 6 3 3 75.67 73.98 0.71 o 7 3 3 0.38 0.07 0.34 o 8 3 3 2.17 2.02 0.24 o 9 3 3 12.83 13.20 0.36 o 10 3 3 1.92 1.18 0.28 o 11 3 3 0.09 0.14 0.28 o 12 3 3 0.19 0.45 0.29 o -10 4 3 1.41 1.18 0.32 o -9 4 3 10.59 10.84 0.37 o -8 4 3 0.05 0.14 0.28 o -7 4 3 0.00 0.16 0.27 o -6 4 3 19.94 20.09 0.41 o -5 4 3 40.32 41.83 0.54 o -4 4 3 0.00 0.11 0.22 o -3 4 3 0.02 0.09 0.22 o -2 4 3 0.08 0.10 0.20 o -1 4 3 0.88 1.10 0.20 o 0 4 3 0.00 0.11 0.19 o 1 4 3 1.66 1.44 0.21 o 2 4 3 28.42 27.16 0.40 o 3 4 3 42.59 40.11 0.51 o 4 4 3 2.63 2.19 0.25 o 5 4 3 6.05 5.44 0.27 o 6 4 3 2.04 1.92 0.26 o 7 4 3 0.61 1.00 0.26 o 8 4 3 0.73 1.05 0.27 o 9 4 3 4.05 3.02 0.30 o -7 5 3 4.43 4.42 0.35 o -6 5 3 0.94 0.54 0.30 o -5 5 3 0.05 0.19 0.28 o -4 5 3 17.14 18.86 0.43 o -3 5 3 19.50 22.08 0.45 o -2 5 3 0.20 0.13 0.26 o -1 5 3 0.31 0.68 0.25 o 0 5 3 3.05 2.58 0.27 o 2 5 3 1.30 1.44 0.27 o 3 5 3 2.54 3.05 0.27 o 4 5 3 11.85 10.01 0.36 o 5 5 3 0.08 0.22 0.28 o -13 0 4 14.95 14.86 0.38 o -12 0 4 3.00 3.84 0.26 o -11 0 4 20.32 18.56 0.35 o -10 0 4 331.66 289.65 2.15 o -9 0 4 49.38 36.35 0.44 o -8 0 4 0.55 1.15 0.19 o -7 0 4 337.63 339.51 2.43 o -6 0 4 75.70 82.40 0.69 o -5 0 4 21.10 22.73 0.29 o -4 0 4 26.98 43.10 0.41 o -3 0 4 280.62 331.21 2.29 o -2 0 4 497.76 579.76 3.85 o -1 0 4 1130.67 1181.42 6.55 o 0 0 4 248.39 239.72 1.72 o 1 0 4 41.89 49.40 0.45 o 3 0 4 544.33 624.57 4.21 o 4 0 4 521.63 569.29 3.88 o 5 0 4 159.98 164.94 1.22 o 6 0 4 68.47 66.61 0.60 o 7 0 4 0.22 0.47 0.19 o 8 0 4 1540.88 1595.62 10.07 o 9 0 4 9.73 9.09 0.28 o 10 0 4 143.24 145.87 1.19 o 11 0 4 12.51 13.47 0.33 o -14 1 4 42.05 43.98 0.61 o -13 1 4 2.87 2.44 0.28 o -12 1 4 2.22 2.26 0.26 o -11 1 4 9.26 7.28 0.27 o -10 1 4 75.81 60.46 0.63 o -9 1 4 24.98 21.69 0.35 o -8 1 4 63.01 48.29 0.51 o -7 1 4 2.57 3.17 0.20 o -6 1 4 26.21 24.47 0.32 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