#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/84/2018458.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_2018458_Fobs loop_ _publ_author_name 'Ejsmont, Krzysztof' 'Kudelko, Agnieszka' 'Zieli\'nski, Wojciech' _publ_section_title ; 3,5-Diphenyl-1,2,4-triazin-6(1H)-one: synthesis, and X-ray and DFT-calculated structures ; _journal_coeditor_code KY3010 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o149 _journal_page_last o151 _journal_volume 68 _journal_year 2012 _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 116.058 _cell_angle_gamma 90.000 _cell_length_a 22.9749 _cell_length_b 5.5835 _cell_length_c 21.5504 _exptl_crystal_F_000 1040.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file ky3010Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 302.19 _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 4 0 0 4759.10 4400.89 73.03 o 6 0 0 993.14 916.40 94.60 o 8 0 0 48.01 31.03 50.01 o 10 0 0 1093.15 1232.73 65.67 o 12 0 0 612.37 618.23 68.86 o 14 0 0 188.88 163.99 79.79 o 16 0 0 85.45 126.99 85.52 o 18 0 0 1805.19 1938.66 107.74 o 20 0 0 44.57 9.22 95.00 o 22 0 0 6.18 -11.55 98.95 o 24 0 0 29.00 56.35 106.49 o 1 1 0 23.54 10.02 15.84 o 3 1 0 1795.22 1797.68 29.38 o 5 1 0 6567.25 6320.11 96.44 o 7 1 0 9.04 22.46 24.30 o 9 1 0 1.66 15.26 30.47 o 11 1 0 268.20 269.09 33.64 o 13 1 0 647.27 566.54 54.89 o 15 1 0 812.01 711.87 62.40 o 17 1 0 379.17 325.14 65.47 o 19 1 0 4.93 -33.09 64.33 o 21 1 0 20.30 108.05 69.67 o 23 1 0 5.20 47.21 85.46 o 0 2 0 23.81 -0.37 50.74 o 2 2 0 1785.17 1776.62 34.83 o 4 2 0 134.27 176.01 25.56 o 6 2 0 2498.02 2420.97 33.02 o 8 2 0 813.17 860.27 32.76 o 10 2 0 0.33 0.57 32.78 o 12 2 0 35.53 64.96 35.93 o 14 2 0 613.57 666.38 58.24 o 16 2 0 795.38 909.81 85.23 o 18 2 0 2.73 64.21 81.94 o 20 2 0 92.74 90.19 84.30 o 22 2 0 2.08 -37.09 85.63 o 1 3 0 10.66 3.91 42.18 o 3 3 0 27.42 30.45 39.28 o 5 3 0 1597.49 1532.03 45.48 o 7 3 0 6.20 -6.10 41.51 o 9 3 0 20.50 15.90 50.52 o 11 3 0 83.32 87.97 50.79 o 13 3 0 118.74 42.59 63.49 o 15 3 0 0.00 30.43 80.85 o 17 3 0 20.37 56.30 75.24 o 19 3 0 7.46 34.47 77.38 o 21 3 0 14.55 38.13 81.91 o 0 4 0 533.45 405.52 79.01 o 2 4 0 19.87 -3.29 53.88 o 4 4 0 7.40 15.91 50.81 o 6 4 0 571.05 643.21 55.23 o 8 4 0 63.08 87.50 54.52 o 10 4 0 2.43 6.70 58.12 o 12 4 0 229.41 121.05 58.39 o 14 4 0 59.70 67.10 68.50 o 16 4 0 39.61 85.04 88.68 o 18 4 0 49.76 91.16 89.16 o 1 5 0 50.60 3.83 73.47 o 3 5 0 30.56 23.42 77.45 o 5 5 0 0.00 13.04 78.68 o 7 5 0 1.37 0.11 68.19 o 9 5 0 29.89 2.51 69.83 o 11 5 0 161.49 151.90 72.72 o 13 5 0 0.39 21.14 82.15 o 15 5 0 0.32 -9.44 107.81 o 0 6 0 135.95 73.45 166.05 o 2 6 0 1.30 -20.87 118.62 o 4 6 0 7.87 23.61 116.55 o 6 6 0 2.97 73.03 114.11 o 8 6 0 1.12 37.84 112.99 o 10 6 0 4.19 76.57 89.26 o -23 1 1 60.31 111.26 88.53 o -21 1 1 337.95 429.14 71.95 o -19 1 1 924.67 939.06 72.65 o -17 1 1 152.24 52.34 63.87 o -15 1 1 2.67 -18.48 57.26 o -13 1 1 282.07 205.93 52.08 o -11 1 1 450.95 441.39 33.35 o -9 1 1 131.44 89.36 22.37 o -7 1 1 499.79 462.52 30.41 o -5 1 1 0.07 -2.19 20.50 o -3 1 1 36745.26 34007.08 487.50 o -1 1 1 1157.63 1107.52 41.23 o 1 1 1 5726.91 5237.21 79.71 o 3 1 1 3912.00 3716.12 34.03 o 5 1 1 4376.76 4060.20 60.80 o 7 1 1 93.07 107.55 30.43 o 9 1 1 27.62 52.55 32.14 o 11 1 1 2039.70 2077.52 57.61 o 13 1 1 49.44 22.51 53.06 o 15 1 1 21.40 27.16 58.52 o 17 1 1 449.22 468.21 76.72 o 19 1 1 483.30 423.33 67.90 o 21 1 1 35.45 92.81 67.68 o 23 1 1 2.65 140.05 86.26 o -22 2 1 1.31 -13.57 86.88 o -20 2 1 112.54 115.00 87.02 o -18 2 1 37.70 34.27 80.86 o -16 2 1 9.73 83.87 78.63 o -14 2 1 29.75 52.15 52.46 o -12 2 1 42.83 48.99 33.99 o -10 2 1 6.12 12.35 30.04 o -8 2 1 60.53 48.31 27.12 o -6 2 1 1746.40 1689.07 28.68 o -4 2 1 0.06 10.57 28.27 o -2 2 1 1841.23 1808.37 39.24 o 0 2 1 186.44 173.44 36.81 o 2 2 1 40.08 23.46 28.63 o 4 2 1 102.35 64.65 26.15 o 6 2 1 2560.33 2562.84 46.22 o 8 2 1 215.72 255.39 32.53 o 10 2 1 22.20 37.16 34.89 o 12 2 1 1396.81 1347.96 53.44 o 14 2 1 318.94 390.90 55.95 o 16 2 1 100.76 162.35 79.46 o 18 2 1 6.98 59.50 80.12 o 20 2 1 65.04 28.62 85.18 o 22 2 1 13.53 19.50 88.21 o -21 3 1 7.50 83.43 82.97 o -19 3 1 12.22 61.80 78.86 o -17 3 1 92.62 137.98 75.88 o -15 3 1 453.57 444.27 83.99 o -13 3 1 31.31 60.60 63.08 o -11 3 1 102.51 103.84 51.77 o -9 3 1 28.89 61.80 49.94 o -7 3 1 2565.41 2649.92 52.54 o -5 3 1 458.07 411.33 30.19 o -3 3 1 2062.12 1933.10 48.50 o -1 3 1 87.78 105.28 42.17 o 1 3 1 1198.66 1172.23 49.81 o 3 3 1 3794.42 3749.82 50.89 o 5 3 1 3301.83 3247.06 48.99 o 7 3 1 110.74 93.66 33.90 o 9 3 1 42.78 59.77 50.01 o 11 3 1 12.02 33.20 51.14 o 13 3 1 114.66 43.40 62.95 o 15 3 1 1.19 67.60 80.40 o 17 3 1 20.27 71.53 75.05 o 19 3 1 1.29 32.21 78.67 o 21 3 1 0.06 23.56 82.58 o -20 4 1 29.96 109.03 87.10 o -18 4 1 0.24 8.80 91.74 o -16 4 1 0.56 52.16 86.73 o -14 4 1 85.99 71.29 70.40 o -12 4 1 2.70 -18.92 64.63 o -10 4 1 99.59 101.23 64.94 o -8 4 1 1307.87 1384.60 60.71 o -6 4 1 19.51 55.69 50.51 o -4 4 1 31.53 58.85 49.60 o -2 4 1 204.49 211.85 54.73 o 0 4 1 73.56 48.91 53.88 o 2 4 1 68.49 56.92 56.02 o 4 4 1 97.24 61.75 52.32 o 6 4 1 11.43 42.27 53.13 o 8 4 1 28.78 62.32 48.44 o 10 4 1 44.55 20.69 57.17 o 12 4 1 63.93 69.08 57.85 o 14 4 1 15.94 -16.08 81.73 o 16 4 1 350.23 363.17 89.64 o 18 4 1 4.25 -40.46 89.41 o -15 5 1 67.15 166.71 110.04 o -13 5 1 0.04 -17.15 85.38 o -11 5 1 11.70 45.74 72.13 o -9 5 1 1.44 32.01 69.57 o -7 5 1 64.36 29.85 68.84 o -5 5 1 312.50 316.90 70.25 o -3 5 1 0.05 -9.24 79.14 o -1 5 1 876.39 816.97 83.90 o 1 5 1 184.26 162.76 75.00 o 3 5 1 5.39 -2.93 73.81 o 5 5 1 19.94 57.70 79.64 o 7 5 1 8.55 41.84 69.53 o 9 5 1 7.75 43.09 69.53 o 11 5 1 18.71 15.80 68.67 o 13 5 1 3.14 54.03 82.60 o 15 5 1 3.59 30.00 107.07 o -10 6 1 0.54 83.93 88.77 o -8 6 1 14.36 101.20 115.20 o -6 6 1 3.77 56.86 113.42 o -4 6 1 4.71 4.29 116.45 o -2 6 1 37.71 34.77 118.22 o 0 6 1 1039.00 1037.44 130.44 o 2 6 1 26.19 34.59 117.79 o 4 6 1 30.80 7.75 118.36 o 6 6 1 0.02 103.88 116.76 o 8 6 1 5.42 116.23 116.92 o 10 6 1 2.56 10.97 88.37 o -24 0 2 58.96 95.25 106.47 o -22 0 2 2582.99 2709.10 128.41 o -20 0 2 1652.56 1708.20 110.81 o -18 0 2 48.51 23.28 92.24 o -16 0 2 307.13 465.16 95.27 o -14 0 2 12.79 56.43 74.54 o -12 0 2 762.60 743.55 78.44 o -10 0 2 575.07 588.11 56.86 o -8 0 2 1163.17 1088.51 79.19 o -6 0 2 626.98 662.14 58.71 o -4 0 2 5111.12 5222.59 134.40 o 2 0 2 30999.36 29623.29 96.10 o 4 0 2 1061.15 1038.76 44.74 o 6 0 2 50.90 -30.85 50.49 o 8 0 2 8237.28 8170.68 161.57 o 10 0 2 646.19 501.26 51.12 o 12 0 2 845.59 906.37 102.09 o 14 0 2 85.89 69.73 80.01 o 16 0 2 309.49 456.91 88.24 o 18 0 2 579.15 522.82 93.91 o 20 0 2 96.00 8.14 94.31 o 22 0 2 16.90 0.51 98.30 o -25 1 2 36.96 82.95 91.49 o -23 1 2 0.14 -32.15 90.36 o -21 1 2 92.71 81.00 68.37 o -19 1 2 205.77 215.34 66.45 o -17 1 2 445.26 407.57 64.17 o -15 1 2 358.16 258.40 57.86 o -13 1 2 1072.33 809.00 50.79 o -11 1 2 32.87 26.76 19.81 o -9 1 2 5508.54 5481.34 65.52 o -7 1 2 129.32 224.56 23.86 o -5 1 2 39.52 44.19 27.21 o -3 1 2 4554.46 4524.13 43.49 o -1 1 2 339.50 339.30 26.41 o 1 1 2 48.04 32.90 21.70 o 3 1 2 58.47 82.32 23.94 o 5 1 2 20.69 11.99 31.44 o 7 1 2 590.01 666.58 35.16 o 9 1 2 1309.07 1258.12 39.89 o 11 1 2 811.62 739.95 40.67 o 13 1 2 25.46 5.17 56.17 o 15 1 2 265.47 255.52 60.31 o 17 1 2 2282.49 2270.30 76.89 o 19 1 2 11.45 -71.77 64.95 o 21 1 2 69.81 131.94 66.48 o 23 1 2 0.29 23.99 83.88 o -24 2 2 1.28 20.11 85.84 o -22 2 2 10.29 21.92 81.68 o -20 2 2 2.14 85.62 76.66 o -18 2 2 18.77 88.46 73.77 o -16 2 2 5.46 117.91 70.41 o -14 2 2 243.37 258.15 68.38 o -12 2 2 588.81 594.70 35.86 o -10 2 2 29.52 21.06 28.37 o -8 2 2 7091.14 6796.13 142.02 o -6 2 2 331.08 224.49 40.81 o -4 2 2 25.05 24.61 29.78 o -2 2 2 3718.21 3728.01 87.85 o 0 2 2 5133.57 5082.51 98.40 o 2 2 2 87.70 100.00 28.77 o 4 2 2 8195.90 8054.28 70.63 o 6 2 2 184.49 153.92 30.69 o 8 2 2 178.19 273.32 34.52 o 10 2 2 433.05 483.59 45.11 o 12 2 2 15.89 11.33 46.67 o 14 2 2 27.21 69.68 56.63 o 16 2 2 329.20 295.42 79.43 o 18 2 2 33.65 76.89 79.11 o 20 2 2 28.27 75.48 82.63 o 22 2 2 166.30 146.36 86.79 o -21 3 2 14.98 132.99 83.80 o -19 3 2 3.96 29.67 79.07 o -17 3 2 0.78 53.44 75.30 o -15 3 2 20.19 19.35 82.71 o -13 3 2 92.57 12.75 52.07 o -11 3 2 42.38 83.19 50.71 o -9 3 2 194.22 166.94 56.72 o -7 3 2 25.56 14.85 41.84 o -5 3 2 280.46 305.95 40.56 o -3 3 2 882.14 884.68 42.42 o -1 3 2 27.00 20.86 41.74 o 1 3 2 756.60 688.02 39.88 o 3 3 2 3995.36 4076.80 53.30 o 5 3 2 893.87 876.49 39.12 o 7 3 2 0.47 17.88 36.55 o 9 3 2 1.45 8.52 45.87 o 11 3 2 11.01 71.91 51.69 o 13 3 2 213.43 327.03 65.26 o 15 3 2 57.59 160.21 78.40 o 17 3 2 6.31 32.45 75.02 o 19 3 2 1.12 52.85 78.97 o -20 4 2 5.94 43.79 103.14 o -18 4 2 76.02 201.39 116.04 o -16 4 2 60.89 -13.25 107.43 o -14 4 2 137.53 134.23 81.41 o -12 4 2 9.40 28.53 65.04 o -10 4 2 143.13 102.02 65.15 o -8 4 2 248.69 234.64 53.05 o -6 4 2 34.39 52.85 50.16 o -4 4 2 508.54 468.89 51.05 o -2 4 2 58.45 85.99 52.79 o 0 4 2 22.51 10.04 53.69 o 2 4 2 245.63 257.06 58.08 o 4 4 2 605.29 624.50 55.71 o 6 4 2 6.72 37.62 48.35 o 8 4 2 5.45 23.78 50.75 o 10 4 2 6.60 36.48 57.89 o 12 4 2 346.51 354.21 68.83 o 14 4 2 24.56 50.89 80.25 o 16 4 2 4.54 62.89 85.90 o 18 4 2 3.35 49.19 91.80 o -15 5 2 2.99 51.60 117.67 o -13 5 2 27.36 59.81 85.63 o -11 5 2 44.67 19.77 72.91 o -9 5 2 0.77 22.19 70.43 o -7 5 2 14.75 62.67 70.77 o -5 5 2 11.52 7.75 68.83 o -3 5 2 2636.92 2882.23 103.53 o -1 5 2 0.36 -13.94 77.67 o 1 5 2 0.65 -32.56 76.03 o 3 5 2 80.17 56.76 75.13 o 5 5 2 8.99 -6.43 75.80 o 7 5 2 4.45 6.52 65.26 o 9 5 2 23.27 21.91 69.17 o 11 5 2 78.11 47.49 69.97 o 13 5 2 2.04 21.86 70.55 o 15 5 2 75.14 103.36 89.23 o -10 6 2 15.02 78.79 89.61 o -8 6 2 0.22 -23.50 114.39 o -6 6 2 7.00 -80.27 115.63 o -4 6 2 192.63 289.66 121.64 o -2 6 2 236.03 303.68 121.25 o 0 6 2 39.15 99.34 120.94 o 2 6 2 2.36 -2.05 118.84 o 4 6 2 0.85 53.42 114.83 o 6 6 2 0.00 4.41 115.97 o 8 6 2 0.08 82.98 115.37 o -25 1 3 33.57 14.59 92.75 o -23 1 3 7.91 18.90 89.27 o -21 1 3 248.24 222.68 85.09 o -19 1 3 7.74 -33.69 66.11 o -17 1 3 9.52 -20.59 61.23 o -15 1 3 68.56 30.76 54.93 o -13 1 3 127.99 91.70 47.11 o -11 1 3 4782.32 4836.43 92.75 o -9 1 3 975.09 987.24 26.58 o -7 1 3 4738.48 4791.51 48.90 o -5 1 3 6087.95 6200.55 54.61 o -3 1 3 80482.22 80178.61 191.23 o -1 1 3 3082.56 2969.89 40.62 o 1 1 3 19.82 58.31 23.18 o 3 1 3 245.70 248.54 28.82 o 5 1 3 2670.59 2574.83 44.55 o 7 1 3 370.77 423.29 36.17 o 9 1 3 177.70 163.82 35.78 o 11 1 3 238.76 211.59 41.36 o 13 1 3 56.98 31.06 56.61 o 15 1 3 1843.15 1854.20 70.69 o 17 1 3 374.99 281.28 63.64 o 19 1 3 15.10 106.90 63.90 o 21 1 3 0.00 44.82 66.42 o -24 2 3 9.26 -20.52 83.98 o -22 2 3 1.08 -1.38 78.79 o -20 2 3 16.29 70.54 77.32 o -18 2 3 213.54 204.89 74.27 o -16 2 3 303.87 409.32 73.10 o -14 2 3 208.98 235.32 52.89 o -12 2 3 426.44 452.54 33.87 o -10 2 3 459.04 402.37 27.96 o -8 2 3 5208.62 5422.88 67.93 o -6 2 3 4767.34 4658.29 62.28 o -4 2 3 1692.84 1702.60 35.42 o -2 2 3 4418.89 4140.81 70.46 o 0 2 3 1257.26 1191.47 32.97 o 2 2 3 1930.39 1826.51 35.47 o 4 2 3 373.45 332.01 32.27 o 6 2 3 23.32 48.77 31.45 o 8 2 3 30.10 33.30 40.28 o 10 2 3 544.96 526.01 47.90 o 12 2 3 473.14 494.50 50.37 o 14 2 3 2172.76 2405.78 71.83 o 16 2 3 54.66 112.94 58.59 o 18 2 3 7.87 -20.10 78.01 o 20 2 3 53.39 91.88 83.31 o -23 3 3 1.46 66.56 87.93 o -21 3 3 24.85 68.85 83.75 o -19 3 3 120.42 108.37 80.03 o -17 3 3 310.63 401.14 78.10 o -15 3 3 27.27 -5.64 83.11 o -13 3 3 0.60 40.41 57.34 o -11 3 3 361.90 295.32 59.97 o -9 3 3 407.55 468.06 58.00 o -7 3 3 0.07 9.95 40.77 o -5 3 3 415.59 409.98 39.05 o -3 3 3 39.85 59.35 36.23 o -1 3 3 132.73 132.46 32.87 o 1 3 3 706.91 646.40 41.03 o 3 3 3 1405.37 1374.45 40.00 o 5 3 3 3.39 7.41 36.92 o 7 3 3 27.72 16.32 38.05 o 9 3 3 4.12 55.51 46.73 o 11 3 3 20.13 73.98 52.23 o 13 3 3 162.62 204.74 76.52 o 15 3 3 234.99 304.72 81.25 o 17 3 3 0.93 103.63 73.10 o 19 3 3 1.03 28.62 77.41 o -20 4 3 44.72 87.67 99.80 o -18 4 3 4.15 -85.59 111.75 o -16 4 3 87.74 14.16 110.12 o -14 4 3 29.35 34.68 81.76 o -12 4 3 7.46 25.84 65.24 o -10 4 3 23.05 13.99 66.20 o -8 4 3 252.62 193.25 67.55 o -6 4 3 204.41 250.82 65.18 o -4 4 3 211.54 254.36 48.33 o -2 4 3 130.01 124.06 53.06 o 0 4 3 34.07 32.57 54.54 o 2 4 3 136.57 159.84 58.01 o 4 4 3 201.26 242.42 46.64 o 6 4 3 104.27 134.06 49.38 o 8 4 3 131.93 88.91 51.28 o 10 4 3 34.03 52.89 51.76 o 12 4 3 7.40 26.78 66.12 o 14 4 3 3.42 35.53 81.25 o 16 4 3 258.79 339.80 88.21 o -17 5 3 0.13 33.19 117.09 o -15 5 3 1.36 46.02 88.33 o -13 5 3 9.10 56.18 72.12 o -11 5 3 6.87 34.39 72.63 o -9 5 3 174.61 125.71 71.48 o -7 5 3 28.03 78.10 70.84 o -5 5 3 342.18 343.60 85.19 o -3 5 3 1493.53 1700.52 95.84 o -1 5 3 34.76 12.75 78.38 o 1 5 3 69.14 31.65 77.18 o 3 5 3 0.70 61.35 77.87 o 5 5 3 0.15 72.29 77.44 o 7 5 3 25.70 41.50 65.48 o 9 5 3 137.61 174.49 61.01 o 11 5 3 0.00 13.47 79.21 o 13 5 3 42.61 48.35 80.35 o -10 6 3 20.37 80.91 78.75 o -8 6 3 1.63 -47.75 91.47 o -6 6 3 21.33 35.34 117.61 o -4 6 3 324.17 325.74 134.90 o -2 6 3 285.41 205.01 121.21 o 0 6 3 167.25 168.26 122.10 o 2 6 3 61.49 28.11 119.15 o 4 6 3 33.81 -12.47 123.41 o 6 6 3 27.14 42.30 118.45 o 8 6 3 126.75 70.23 120.18 o -26 0 4 27.75 84.28 111.61 o -24 0 4 474.62 497.51 112.69 o -22 0 4 456.51 600.47 106.34 o -20 0 4 383.82 503.67 99.87 o -18 0 4 29.36 9.30 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