#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/59/2015904.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_2015904_Fobs loop_ _publ_author_name 'Ludv\'ik, Ji\H)-one (metamitron) and 4-amino-6-methyl-3-phenyl-1,2,4-triazin-5(4H)-one (isometamitron) ; _journal_coeditor_code GG3068 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o259 _journal_page_last o262 _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 112.826 _cell_angle_gamma 90.000 _cell_length_a 11.6164 _cell_length_b 7.1361 _cell_length_c 12.0604 _exptl_crystal_F_000 424.00 _reflns_d_resolution_high 0.7695 _[local]_cod_data_source_file gg3068IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' isometi5' _shelx_refln_list_code 4 _shelx_f_calc_maximum 82.93 _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 4184.81 3970.95 196.23 o 3 0 0 136.67 147.82 2.66 o 4 0 0 2150.20 2042.42 38.18 o 5 0 0 3587.86 3825.83 88.69 o 6 0 0 141.22 161.26 3.28 o 7 0 0 53.10 57.08 1.35 o 8 0 0 297.17 298.57 7.22 o 9 0 0 6.25 3.16 0.60 o 10 0 0 0.27 -0.58 0.68 o 11 0 0 77.26 75.83 2.94 o 12 0 0 39.37 30.77 2.54 o 13 0 0 75.20 74.62 4.47 o 1 1 0 1080.48 919.55 61.82 o 2 1 0 220.49 172.97 2.31 o 3 1 0 784.73 733.01 9.47 o 4 1 0 525.41 511.42 6.69 o 5 1 0 502.44 530.66 8.50 o 6 1 0 0.00 -0.21 0.21 o 7 1 0 66.42 73.45 1.31 o 8 1 0 104.32 100.04 1.83 o 9 1 0 0.30 -0.07 0.59 o 10 1 0 197.19 178.72 3.82 o 11 1 0 5.04 7.07 0.76 o 12 1 0 0.16 2.24 0.89 o 13 1 0 4.43 2.63 2.57 o 0 2 0 4.10 2.85 0.24 o 1 2 0 39.29 24.47 0.79 o 2 2 0 5.37 4.74 0.24 o 3 2 0 112.76 104.42 1.44 o 4 2 0 537.16 553.21 6.46 o 5 2 0 405.17 412.18 8.29 o 6 2 0 251.94 258.19 3.72 o 7 2 0 0.79 2.34 0.74 o 8 2 0 54.11 57.76 1.73 o 9 2 0 93.68 100.42 2.68 o 10 2 0 10.73 10.80 1.36 o 11 2 0 1.65 1.87 0.83 o 12 2 0 36.94 38.57 2.34 o 13 2 0 1.05 2.77 1.54 o 1 3 0 8.09 6.37 0.28 o 2 3 0 16.31 16.68 0.37 o 3 3 0 94.80 96.44 1.22 o 4 3 0 228.15 204.01 3.12 o 5 3 0 1019.17 1043.23 13.43 o 6 3 0 274.01 291.14 3.95 o 7 3 0 79.82 74.20 1.45 o 8 3 0 232.35 238.04 4.88 o 9 3 0 171.86 186.64 4.22 o 10 3 0 1.42 0.05 0.64 o 11 3 0 24.81 16.87 1.14 o 12 3 0 16.43 16.41 1.47 o 13 3 0 52.20 45.69 7.25 o 0 4 0 1005.63 1104.20 15.45 o 1 4 0 1.04 0.30 0.21 o 2 4 0 14.17 15.51 0.39 o 3 4 0 276.26 290.40 3.70 o 4 4 0 4.33 5.02 0.36 o 5 4 0 13.51 15.89 0.59 o 6 4 0 7.89 8.89 0.70 o 7 4 0 57.41 55.66 1.26 o 8 4 0 4.27 3.57 0.38 o 9 4 0 36.98 39.24 2.00 o 10 4 0 82.69 85.01 3.55 o 11 4 0 3.46 1.18 2.16 o 12 4 0 4.35 5.73 2.55 o 1 5 0 16.91 17.59 1.51 o 2 5 0 49.43 50.97 0.89 o 3 5 0 277.75 282.30 4.76 o 4 5 0 0.98 1.31 0.36 o 5 5 0 14.07 9.66 0.58 o 6 5 0 139.74 137.03 2.88 o 7 5 0 5.95 5.39 0.54 o 8 5 0 437.25 454.31 11.65 o 9 5 0 821.20 851.87 24.66 o 10 5 0 70.99 67.91 7.09 o 11 5 0 16.51 15.92 3.18 o 0 6 0 20.53 20.84 1.36 o 1 6 0 3.25 3.12 0.36 o 2 6 0 109.82 105.61 2.15 o 3 6 0 6.31 6.31 0.58 o 4 6 0 0.65 1.40 0.50 o 5 6 0 0.03 0.78 1.92 o 6 6 0 159.79 167.63 6.19 o 7 6 0 10.98 7.72 1.22 o 8 6 0 47.29 40.49 3.22 o 9 6 0 8.85 7.77 1.43 o 10 6 0 32.27 37.13 6.17 o 1 7 0 1.44 0.96 0.48 o 2 7 0 0.91 1.37 0.50 o 3 7 0 20.92 18.30 1.04 o 4 7 0 1.24 1.72 0.80 o 5 7 0 86.08 86.18 3.30 o 6 7 0 38.67 36.40 5.10 o 7 7 0 38.06 38.91 3.47 o 8 7 0 436.58 466.36 34.37 o 9 7 0 12.75 12.24 4.66 o 0 8 0 189.76 195.33 11.40 o 1 8 0 1.87 0.53 0.86 o 2 8 0 220.35 217.87 10.86 o 3 8 0 62.77 61.71 4.98 o 4 8 0 2.81 3.41 2.04 o 5 8 0 0.23 -0.91 3.01 o 6 8 0 71.69 72.88 5.61 o 7 8 0 136.32 133.92 10.51 o 1 9 0 0.95 2.28 2.19 o 2 9 0 56.49 53.52 6.99 o 3 9 0 19.51 13.82 4.65 o -14 1 1 22.41 23.99 3.79 o -13 1 1 2.91 1.09 1.19 o -12 1 1 10.95 10.45 0.94 o -11 1 1 125.88 94.37 3.05 o -10 1 1 136.58 115.39 2.86 o -9 1 1 294.60 287.97 4.76 o -8 1 1 109.21 112.96 1.94 o -7 1 1 150.14 162.86 3.05 o -6 1 1 456.97 501.60 7.29 o -5 1 1 2305.47 2439.21 32.95 o -4 1 1 125.69 112.45 1.56 o -3 1 1 204.71 176.29 2.33 o -2 1 1 117.55 109.16 1.60 o -1 1 1 497.13 455.41 6.25 o 0 1 1 22.88 21.88 1.39 o 1 1 1 0.48 1.26 0.14 o 2 1 1 14.18 15.33 0.33 o 3 1 1 165.84 158.39 2.12 o 4 1 1 74.46 77.74 1.30 o 5 1 1 692.58 726.87 10.24 o 6 1 1 192.53 211.08 3.12 o 7 1 1 250.59 247.27 3.91 o 8 1 1 63.37 64.72 1.30 o 9 1 1 106.49 106.86 2.31 o 10 1 1 0.36 -0.03 0.40 o 11 1 1 2.58 5.12 0.65 o 12 1 1 0.00 0.10 0.80 o 13 1 1 60.97 62.31 4.71 o -13 2 1 19.36 20.55 2.01 o -12 2 1 13.95 11.93 1.17 o -11 2 1 0.47 0.59 1.08 o -10 2 1 2.68 2.25 0.45 o -9 2 1 19.76 19.57 1.22 o -8 2 1 33.56 34.48 0.93 o -7 2 1 147.40 152.45 2.59 o -6 2 1 1068.48 1140.78 17.53 o -5 2 1 1400.54 1416.89 17.54 o -4 2 1 8.78 14.09 0.74 o -3 2 1 1.33 0.54 0.35 o -2 2 1 2043.34 1943.42 24.32 o 1 2 1 859.25 802.40 9.21 o 2 2 1 16.26 13.62 0.73 o 3 2 1 10.81 10.42 0.54 o 4 2 1 881.53 896.54 12.03 o 5 2 1 42.79 54.69 0.95 o 6 2 1 0.99 1.40 0.30 o 7 2 1 36.99 38.64 1.00 o 8 2 1 55.25 52.34 1.21 o 9 2 1 147.25 139.51 2.99 o 10 2 1 26.35 26.66 1.02 o 11 2 1 79.85 83.82 3.08 o 12 2 1 26.36 24.50 1.67 o 13 2 1 80.99 84.34 6.21 o -13 3 1 1.09 0.57 2.61 o -12 3 1 52.29 49.32 3.48 o -11 3 1 16.09 13.66 1.19 o -10 3 1 142.35 132.40 3.84 o -9 3 1 31.76 26.11 0.93 o -8 3 1 89.40 88.04 1.79 o -7 3 1 0.23 0.35 0.28 o -6 3 1 32.86 29.69 0.72 o -5 3 1 202.14 197.08 3.05 o -4 3 1 105.21 94.28 1.65 o -3 3 1 136.82 138.38 4.01 o -2 3 1 19.65 15.04 0.58 o -1 3 1 29.52 34.91 1.36 o 0 3 1 235.43 247.46 2.85 o 1 3 1 8.49 11.25 0.28 o 2 3 1 12.28 12.70 0.34 o 3 3 1 0.56 0.49 0.24 o 4 3 1 1.21 2.35 0.93 o 5 3 1 11.16 7.61 0.43 o 6 3 1 382.42 394.03 7.50 o 7 3 1 202.37 205.16 3.52 o 8 3 1 466.97 478.64 9.05 o 9 3 1 781.80 805.92 15.57 o 10 3 1 10.21 9.37 0.71 o 11 3 1 15.67 10.84 1.54 o 12 3 1 0.91 2.36 1.44 o -12 4 1 0.32 -2.92 3.75 o -11 4 1 50.01 49.08 3.72 o -10 4 1 30.10 25.12 1.46 o -9 4 1 14.03 14.91 1.77 o -8 4 1 61.16 60.12 1.30 o -7 4 1 56.66 56.50 1.95 o -6 4 1 1.34 0.83 0.28 o -5 4 1 218.34 215.23 3.13 o -4 4 1 84.88 83.98 1.28 o -3 4 1 9.47 12.16 0.88 o -2 4 1 312.00 340.31 3.94 o -1 4 1 1878.01 1888.43 20.42 o 0 4 1 1137.86 1130.29 12.71 o 1 4 1 2074.17 2128.65 23.68 o 2 4 1 69.03 69.54 1.03 o 3 4 1 36.00 37.22 0.58 o 4 4 1 339.46 325.89 4.14 o 5 4 1 122.75 124.68 2.33 o 6 4 1 384.24 392.39 6.15 o 7 4 1 7.37 6.62 0.45 o 8 4 1 200.98 207.73 4.85 o 9 4 1 41.06 45.53 1.74 o 10 4 1 14.11 13.71 1.33 o 11 4 1 0.29 1.53 1.78 o 12 4 1 6.66 5.51 2.09 o -12 5 1 3.10 0.40 5.12 o -11 5 1 1.82 0.52 1.97 o -10 5 1 19.62 16.15 1.69 o -9 5 1 34.16 34.40 1.97 o -8 5 1 398.80 422.34 9.90 o -7 5 1 13.75 13.97 1.51 o -6 5 1 19.50 18.18 2.27 o -5 5 1 28.27 26.08 0.73 o -4 5 1 85.39 86.19 2.89 o -3 5 1 20.58 19.16 1.01 o -2 5 1 10.02 10.30 0.45 o -1 5 1 1.27 1.75 0.44 o 0 5 1 76.97 76.07 1.08 o 1 5 1 5.14 5.18 0.35 o 2 5 1 102.02 107.91 1.64 o 3 5 1 177.42 175.80 3.71 o 4 5 1 147.95 157.22 3.25 o 5 5 1 466.11 473.37 8.00 o 6 5 1 1.73 2.15 0.84 o 7 5 1 441.77 484.82 15.09 o 8 5 1 116.71 121.30 2.95 o 9 5 1 338.79 360.79 10.65 o 10 5 1 10.32 11.98 1.92 o 11 5 1 2.15 2.09 1.89 o -10 6 1 52.27 54.40 5.87 o -9 6 1 20.69 21.27 4.22 o -8 6 1 7.80 9.97 1.14 o -7 6 1 76.34 79.96 3.23 o -6 6 1 2.25 1.63 0.55 o -5 6 1 9.98 9.04 1.11 o -4 6 1 16.38 13.04 2.03 o -3 6 1 167.16 175.23 3.53 o -2 6 1 181.33 187.09 3.57 o -1 6 1 4.85 5.49 0.48 o 0 6 1 21.10 17.23 0.61 o 1 6 1 3.70 3.40 0.42 o 2 6 1 71.62 75.93 4.18 o 3 6 1 259.67 272.44 5.65 o 4 6 1 10.90 10.45 0.68 o 5 6 1 76.58 72.30 2.32 o 6 6 1 49.98 53.30 2.43 o 7 6 1 0.43 2.86 2.23 o 8 6 1 4.36 1.84 1.80 o 9 6 1 0.01 0.06 1.23 o 10 6 1 3.06 2.93 3.34 o -9 7 1 296.63 320.05 20.64 o -8 7 1 71.83 81.61 6.94 o -7 7 1 1.57 0.94 2.71 o -6 7 1 0.70 0.59 1.08 o -5 7 1 36.79 31.89 1.53 o -4 7 1 80.14 81.52 2.70 o -3 7 1 23.54 22.95 1.39 o -2 7 1 17.91 18.11 1.85 o -1 7 1 5.62 5.74 0.56 o 0 7 1 6.58 7.02 0.93 o 1 7 1 3.71 2.69 0.95 o 2 7 1 0.48 1.88 0.64 o 3 7 1 148.03 151.65 4.11 o 4 7 1 12.79 11.21 0.97 o 5 7 1 0.07 -0.22 0.61 o 6 7 1 52.42 51.85 8.65 o 7 7 1 4.48 3.60 2.02 o 8 7 1 198.23 201.30 20.03 o -7 8 1 10.15 8.64 2.87 o -6 8 1 9.18 7.31 1.92 o -5 8 1 0.13 -0.99 1.64 o -4 8 1 3.30 7.49 3.87 o -3 8 1 176.10 156.66 8.67 o -2 8 1 16.34 10.21 4.70 o -1 8 1 35.34 34.74 1.97 o 0 8 1 0.72 1.51 1.36 o 1 8 1 10.99 10.72 1.14 o 2 8 1 31.82 26.64 3.59 o 3 8 1 1.76 3.03 1.47 o 4 8 1 5.08 7.57 2.48 o 5 8 1 0.98 -1.18 2.13 o 6 8 1 12.24 15.33 4.28 o -3 9 1 16.80 14.41 6.18 o -2 9 1 22.78 29.88 14.56 o -1 9 1 9.93 10.24 3.05 o 0 9 1 1.97 6.42 4.53 o 1 9 1 4.25 4.74 2.38 o 2 9 1 2.51 2.66 3.04 o -14 0 2 120.13 155.65 18.86 o -13 0 2 11.67 13.24 1.81 o -12 0 2 2.37 2.16 1.17 o -11 0 2 2.96 3.75 0.58 o -10 0 2 31.04 26.92 1.03 o -9 0 2 37.99 34.05 1.05 o -8 0 2 51.86 46.36 1.22 o -7 0 2 21.72 17.84 0.59 o -6 0 2 4102.91 4607.41 150.89 o -5 0 2 7.87 4.65 0.22 o -4 0 2 699.02 653.94 12.25 o -3 0 2 108.85 133.15 2.30 o -2 0 2 257.61 241.07 4.02 o 0 0 2 5167.69 4726.39 150.07 o 1 0 2 1734.00 1439.20 26.03 o 2 0 2 1066.80 957.07 16.73 o 3 0 2 828.15 823.34 15.47 o 4 0 2 43.32 46.10 1.35 o 5 0 2 304.25 315.47 6.01 o 6 0 2 3.80 8.77 0.47 o 7 0 2 210.95 211.11 4.05 o 8 0 2 258.48 258.96 7.04 o 9 0 2 610.93 600.04 19.02 o 10 0 2 0.50 0.99 0.89 o 11 0 2 21.12 21.91 1.58 o 12 0 2 315.55 372.23 21.11 o -14 1 2 0.10 2.43 2.84 o -13 1 2 61.26 48.94 3.07 o -12 1 2 10.84 13.17 1.72 o -11 1 2 271.79 230.06 6.23 o -10 1 2 12.23 7.88 0.34 o -9 1 2 34.84 33.55 1.21 o -8 1 2 54.77 44.96 0.94 o -7 1 2 37.50 37.71 0.73 o -6 1 2 869.63 906.81 13.37 o -5 1 2 1295.52 1265.25 19.32 o -4 1 2 784.95 755.03 9.75 o -3 1 2 20.20 20.95 0.40 o -2 1 2 373.60 316.71 4.26 o -1 1 2 898.19 822.39 10.36 o 0 1 2 108.17 81.21 1.07 o 1 1 2 68.87 75.59 1.12 o 2 1 2 0.13 0.00 0.21 o 3 1 2 470.84 478.89 7.84 o 4 1 2 347.63 362.17 4.92 o 5 1 2 59.58 64.35 1.00 o 6 1 2 146.20 140.63 2.04 o 7 1 2 409.88 402.32 6.02 o 8 1 2 1324.46 1322.76 20.73 o 9 1 2 14.88 12.31 0.92 o 10 1 2 12.50 11.30 1.19 o 11 1 2 2.44 3.58 0.84 o 12 1 2 39.83 46.59 3.00 o -14 2 2 9.70 10.33 2.19 o -13 2 2 3.32 1.97 1.27 o -12 2 2 30.87 33.52 1.71 o -11 2 2 25.73 20.56 3.55 o -10 2 2 121.08 113.48 3.43 o -9 2 2 27.81 29.97 0.99 o -8 2 2 86.68 85.30 1.56 o -7 2 2 1.58 2.24 0.18 o -6 2 2 27.98 23.82 0.65 o -5 2 2 262.73 275.12 6.43 o -4 2 2 422.64 411.08 5.68 o -3 2 2 0.02 0.87 0.40 o -2 2 2 6876.96 7013.99 110.68 o -1 2 2 1748.05 1677.60 20.51 o 1 2 2 4132.39 4055.13 49.91 o 2 2 2 431.76 419.81 5.29 o 3 2 2 350.44 365.73 4.66 o 4 2 2 29.07 28.89 0.56 o 5 2 2 531.26 526.71 7.41 o 6 2 2 65.56 65.04 1.52 o 7 2 2 6.22 5.38 0.60 o 8 2 2 134.43 137.61 2.58 o 9 2 2 5.86 5.13 0.49 o 10 2 2 0.17 0.36 0.51 o 11 2 2 14.33 15.73 1.11 o 12 2 2 5.34 3.30 1.26 o -13 3 2 0.28 1.56 2.17 o -12 3 2 7.44 7.40 1.26 o -11 3 2 109.88 95.29 3.87 o -10 3 2 88.87 89.42 3.12 o -9 3 2 16.69 13.22 0.70 o -8 3 2 95.36 101.31 1.77 o -7 3 2 576.65 585.81 8.91 o -6 3 2 90.09 100.84 1.54 o -5 3 2 147.72 144.17 2.12 o -4 3 2 3.16 2.80 0.28 o -3 3 2 480.67 453.18 5.39 o -2 3 2 158.83 150.39 1.98 o -1 3 2 866.02 845.17 9.00 o 0 3 2 81.27 79.03 1.41 o 1 3 2 0.40 0.54 0.21 o 2 3 2 99.81 116.78 1.50 o 3 3 2 152.47 144.27 2.15 o 4 3 2 318.93 334.37 4.09 o 5 3 2 332.92 330.28 4.32 o 6 3 2 215.05 222.14 3.55 o 7 3 2 1056.70 1084.82 19.69 o 8 3 2 6.52 6.29 0.77 o 9 3 2 477.66 505.01 9.86 o 10 3 2 0.92 -0.29 0.54 o 11 3 2 30.41 35.91 4.49 o 12 3 2 0.33 0.36 2.46 o -13 4 2 31.33 26.34 3.71 o -12 4 2 36.07 32.82 4.64 o -11 4 2 0.55 0.83 1.04 o -10 4 2 5.95 3.34 1.43 o -9 4 2 16.82 15.92 0.84 o -8 4 2 4.45 3.61 1.03 o -7 4 2 40.20 40.92 1.01 o -6 4 2 156.24 154.68 3.45 o -5 4 2 239.13 237.38 3.82 o -4 4 2 69.29 60.84 1.24 o -3 4 2 28.58 34.83 0.71 o -2 4 2 75.51 81.57 1.71 o -1 4 2 2092.17 2173.87 24.45 o 0 4 2 991.20 1032.36 11.04 o 1 4 2 91.89 96.42 1.66 o 2 4 2 373.94 391.24 4.71 o 3 4 2 90.69 103.64 1.46 o 4 4 2 211.49 229.48 3.30 o 5 4 2 141.63 141.91 2.42 o 6 4 2 62.95 63.26 1.37 o 7 4 2 4.57 4.80 0.79 o 8 4 2 28.58 29.53 1.78 o 9 4 2 9.82 10.45 0.87 o 10 4 2 4.82 4.69 0.75 o 11 4 2 26.65 22.78 1.97 o -12 5 2 0.07 0.20 2.69 o -11 5 2 12.45 12.03 1.84 o -10 5 2 0.71 -0.09 0.89 o -9 5 2 31.97 27.35 2.96 o -8 5 2 94.71 93.77 3.09 o -7 5 2 62.99 65.20 1.63 o -6 5 2 0.05 0.28 0.37 o -5 5 2 13.04 10.08 0.51 o -4 5 2 5.30 7.40 1.01 o -3 5 2 13.70 13.68 1.32 o -2 5 2 42.20 42.22 1.24 o -1 5 2 81.61 81.13 1.20 o 0 5 2 16.51 14.04 0.44 o 1 5 2 96.40 103.19 1.62 o 2 5 2 2.92 1.70 0.64 o 3 5 2 42.93 44.91 0.96 o 4 5 2 149.98 148.97 3.28 o 5 5 2 0.73 0.55 0.42 o 6 5 2 351.48 372.40 7.33 o 7 5 2 21.16 20.35 1.36 o 8 5 2 296.60 298.93 7.90 o 9 5 2 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