#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/68/2016807.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_2016807_Fobs loop_ _publ_author_name 'Gotoh, Kazuma' 'Asaji, Tetsuo' 'Ishida, Hiroyuki' _publ_section_title ; Hydrogen bonding in 1,2-diazine--chloranilic acid (2/1) and 1,4-diazine--chloranilic acid (2/1) determined at 110 K ; _journal_coeditor_code GD3243 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o550 _journal_page_last o553 _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 98.848 _cell_angle_gamma 90.000 _cell_length_a 3.7294 _cell_length_b 20.0950 _cell_length_c 9.6217 _exptl_crystal_F_000 376.00 _reflns_d_resolution_high 0.7115 _[local]_cod_data_source_file gd3243Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 07072717' _shelx_refln_list_code 4 _shelx_F_calc_maximum 177.64 _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 4444.85 4568.04 28.16 o 2 0 0 59.96 46.83 1.43 o 3 0 0 124.74 124.69 2.28 o 4 0 0 81.70 81.24 2.33 o 5 0 0 2.96 2.92 2.59 o 1 1 0 952.66 984.53 5.14 o 2 1 0 469.76 470.39 2.78 o 3 1 0 403.19 441.48 3.63 o 4 1 0 25.54 24.10 1.72 o 5 1 0 166.38 165.72 2.96 o 1 2 0 3786.93 3773.65 16.67 o 2 2 0 397.67 401.02 3.04 o 3 2 0 55.00 56.44 1.36 o 4 2 0 84.55 88.50 2.11 o 5 2 0 210.14 234.05 3.71 o 1 3 0 24.35 30.42 0.78 o 2 3 0 25.07 24.59 0.87 o 3 3 0 69.34 65.16 1.70 o 4 3 0 53.81 52.29 1.58 o 5 3 0 188.42 187.69 5.08 o 0 4 0 2082.72 2022.70 12.35 o 1 4 0 2085.80 2029.86 9.82 o 2 4 0 254.22 219.65 2.76 o 3 4 0 188.52 195.12 2.33 o 4 4 0 5.99 6.36 1.34 o 5 4 0 413.92 448.69 5.23 o 1 5 0 44.87 37.64 0.59 o 2 5 0 249.91 256.03 1.96 o 3 5 0 0.53 0.23 1.14 o 4 5 0 21.09 20.89 1.51 o 5 5 0 28.10 30.26 2.20 o 0 6 0 435.86 479.42 4.76 o 1 6 0 3842.37 3794.91 19.42 o 2 6 0 77.73 67.44 1.20 o 3 6 0 100.18 102.99 2.08 o 4 6 0 44.62 47.02 1.43 o 5 6 0 121.31 132.15 2.65 o 1 7 0 214.89 201.95 1.56 o 2 7 0 103.99 99.47 1.31 o 3 7 0 0.01 0.80 1.03 o 4 7 0 32.81 32.48 1.72 o 5 7 0 62.80 56.85 2.42 o 0 8 0 10504.42 10758.21 93.24 o 1 8 0 295.94 273.17 1.87 o 2 8 0 136.27 119.25 1.42 o 3 8 0 2.91 2.21 0.90 o 4 8 0 13.38 13.96 1.33 o 1 9 0 0.16 0.84 0.95 o 2 9 0 9.04 14.49 0.75 o 3 9 0 2.81 2.85 0.99 o 4 9 0 79.70 78.20 1.91 o 0 10 0 350.78 286.77 2.67 o 1 10 0 2710.84 2919.88 18.97 o 2 10 0 33.38 24.76 1.19 o 3 10 0 1.33 1.39 0.88 o 4 10 0 14.14 15.84 1.35 o 1 11 0 94.52 93.84 0.90 o 2 11 0 35.34 40.71 1.01 o 3 11 0 3.53 3.21 1.08 o 4 11 0 97.98 95.63 1.85 o 0 12 0 1464.56 1497.13 9.99 o 1 12 0 1058.14 1028.25 6.59 o 2 12 0 4.45 4.07 0.94 o 3 12 0 87.25 83.07 1.70 o 4 12 0 0.36 0.56 1.23 o 1 13 0 46.78 45.47 1.03 o 2 13 0 3.27 6.18 0.84 o 3 13 0 169.49 174.99 2.04 o 4 13 0 74.89 68.50 2.57 o 0 14 0 553.28 541.67 5.05 o 1 14 0 243.17 238.89 2.49 o 2 14 0 651.53 646.28 4.14 o 3 14 0 129.36 121.58 1.66 o 4 14 0 184.06 178.52 3.14 o 1 15 0 573.69 541.84 4.08 o 2 15 0 29.45 30.00 0.90 o 3 15 0 65.70 58.75 1.32 o 4 15 0 52.87 45.43 1.64 o 0 16 0 3162.12 3157.39 24.35 o 1 16 0 64.28 64.29 1.30 o 2 16 0 75.66 79.67 1.23 o 3 16 0 9.43 6.60 1.05 o 4 16 0 0.17 0.63 1.03 o 1 17 0 2.97 2.93 0.63 o 2 17 0 360.58 344.07 9.99 o 3 17 0 16.73 16.34 1.12 o 4 17 0 20.14 16.68 2.54 o 0 18 0 3852.28 3857.41 26.05 o 1 18 0 25.52 31.49 0.89 o 2 18 0 10.43 12.07 0.94 o 3 18 0 94.99 86.92 2.80 o 1 19 0 23.03 24.28 0.83 o 2 19 0 92.74 88.47 1.40 o 3 19 0 349.20 339.44 4.09 o 0 20 0 130.32 152.13 2.11 o 1 20 0 671.68 658.17 4.80 o 2 20 0 28.60 26.99 1.10 o 3 20 0 20.37 17.13 1.12 o 1 21 0 0.05 0.58 0.83 o 2 21 0 0.68 0.82 0.75 o 3 21 0 164.15 145.42 5.13 o 0 22 0 223.65 208.35 2.91 o 1 22 0 216.12 222.99 3.56 o 2 22 0 124.76 121.71 2.19 o 3 22 0 18.45 19.82 1.36 o 1 23 0 11.72 16.49 0.87 o 2 23 0 154.44 153.34 4.52 o 3 23 0 21.35 14.81 3.52 o 0 24 0 207.32 217.65 4.00 o 1 24 0 316.52 332.91 4.90 o 2 24 0 2.84 1.81 0.88 o 1 25 0 1.17 0.37 0.84 o 2 25 0 117.36 125.02 3.59 o 0 26 0 405.22 411.24 4.85 o 1 26 0 103.94 116.00 2.10 o 2 26 0 39.06 38.27 1.87 o 1 27 0 163.88 191.78 5.35 o 0 28 0 46.70 52.55 2.80 o -5 1 1 42.23 44.11 2.87 o -4 1 1 188.35 195.65 2.78 o -3 1 1 567.85 556.67 6.01 o -2 1 1 892.87 876.50 4.65 o -1 1 1 7392.97 7498.65 34.91 o 1 1 1 240.72 269.95 1.88 o 2 1 1 6.09 4.66 0.79 o 3 1 1 733.17 741.13 4.79 o 4 1 1 285.39 294.33 4.41 o 5 1 1 102.95 113.17 2.99 o -5 2 1 71.49 67.31 2.94 o -4 2 1 31.47 33.26 1.89 o -3 2 1 40.48 41.80 3.23 o -2 2 1 24.09 25.46 0.99 o -1 2 1 263.96 280.03 1.73 o 1 2 1 27.34 30.60 0.84 o 2 2 1 588.51 582.16 3.32 o 3 2 1 124.32 120.73 1.88 o 4 2 1 106.54 107.30 2.39 o 5 2 1 113.48 109.07 2.61 o -5 3 1 9.24 7.70 1.80 o -4 3 1 414.33 418.23 8.20 o -3 3 1 169.20 166.54 2.55 o -2 3 1 852.85 797.86 4.24 o -1 3 1 8149.35 8348.46 42.12 o 0 3 1 998.39 965.98 5.34 o 1 3 1 75.02 62.37 0.73 o 2 3 1 4.07 9.49 0.92 o 3 3 1 958.80 986.81 5.64 o 4 3 1 481.64 495.07 4.44 o 5 3 1 105.95 109.59 2.48 o -5 4 1 12.55 9.07 1.76 o -4 4 1 207.29 225.56 4.35 o -3 4 1 379.37 397.21 3.00 o -2 4 1 0.12 1.28 0.82 o -1 4 1 728.34 789.13 4.16 o 0 4 1 81.37 85.57 0.82 o 1 4 1 9.15 9.91 0.51 o 2 4 1 669.47 709.38 4.46 o 3 4 1 166.76 187.06 2.11 o 4 4 1 0.78 1.32 1.42 o 5 4 1 0.00 0.07 1.38 o -5 5 1 58.38 61.67 2.22 o -4 5 1 435.05 455.68 4.58 o -3 5 1 341.74 333.88 2.98 o -2 5 1 875.47 856.23 4.63 o -1 5 1 58.26 42.96 0.75 o 0 5 1 2985.87 3065.22 15.30 o 1 5 1 599.40 633.93 3.26 o 2 5 1 1917.96 2025.86 9.71 o 3 5 1 217.31 210.23 2.66 o 4 5 1 779.35 810.08 5.99 o 5 5 1 11.51 7.77 1.70 o -5 6 1 0.39 0.16 1.63 o -4 6 1 87.51 92.17 2.47 o -3 6 1 859.92 908.60 7.58 o -2 6 1 310.52 331.00 2.73 o -1 6 1 171.86 184.47 1.66 o 0 6 1 0.22 0.31 0.37 o 1 6 1 582.34 596.28 3.06 o 2 6 1 1021.53 1070.12 5.59 o 3 6 1 113.06 116.61 1.77 o 4 6 1 71.04 73.51 1.83 o -5 7 1 36.81 37.55 1.81 o -4 7 1 180.81 190.16 2.72 o -3 7 1 230.39 216.58 2.44 o -2 7 1 1664.21 1762.40 8.79 o -1 7 1 471.11 447.77 3.26 o 0 7 1 1866.86 1861.62 12.01 o 1 7 1 1424.07 1586.04 8.59 o 2 7 1 72.08 93.59 1.28 o 3 7 1 629.28 639.21 4.44 o 4 7 1 487.69 497.96 4.30 o -5 8 1 4.88 4.25 1.74 o -4 8 1 23.47 25.74 1.44 o -3 8 1 2.49 2.20 0.96 o -2 8 1 56.28 58.92 1.23 o -1 8 1 650.59 688.71 3.62 o 0 8 1 208.92 217.13 1.37 o 1 8 1 1.99 2.01 0.71 o 2 8 1 41.86 42.44 0.93 o 3 8 1 0.83 0.72 0.78 o 4 8 1 49.92 53.65 1.66 o -4 9 1 42.24 43.19 1.67 o -3 9 1 474.24 464.47 5.69 o -2 9 1 1562.87 1613.66 8.69 o -1 9 1 2363.27 2442.71 12.01 o 0 9 1 61.44 83.38 0.96 o 1 9 1 642.57 700.78 4.14 o 2 9 1 88.13 85.14 1.24 o 3 9 1 73.18 67.41 1.40 o 4 9 1 411.39 408.15 5.52 o -4 10 1 1.46 1.23 1.17 o -3 10 1 69.51 70.64 1.38 o -2 10 1 5.00 4.83 0.83 o -1 10 1 159.56 160.90 2.02 o 0 10 1 0.66 0.31 0.46 o 1 10 1 7.62 7.23 0.59 o 2 10 1 508.20 508.51 3.29 o 3 10 1 0.29 0.74 0.85 o 4 10 1 63.90 59.16 1.86 o -4 11 1 305.04 306.40 3.20 o -3 11 1 215.03 222.68 2.40 o -2 11 1 701.99 680.91 5.12 o -1 11 1 889.17 901.65 5.57 o 0 11 1 278.01 264.99 2.62 o 1 11 1 191.49 206.26 1.70 o 2 11 1 9.24 11.46 0.93 o 3 11 1 574.76 564.13 4.28 o 4 11 1 303.10 290.94 3.97 o -4 12 1 21.88 25.70 1.59 o -3 12 1 261.79 265.24 2.55 o -2 12 1 185.01 185.14 2.13 o -1 12 1 0.65 0.24 0.44 o 0 12 1 203.84 217.16 1.67 o 1 12 1 62.01 62.98 1.32 o 2 12 1 337.95 337.31 3.16 o 3 12 1 39.58 35.87 1.07 o 4 12 1 152.54 134.51 2.74 o -4 13 1 205.18 202.87 4.78 o -3 13 1 226.97 222.55 2.65 o -2 13 1 577.24 578.93 4.68 o -1 13 1 46.54 28.29 0.92 o 0 13 1 720.89 783.39 4.29 o 1 13 1 241.26 225.80 1.77 o 2 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o 2 17 1 216.17 219.95 2.27 o 3 17 1 301.01 284.52 4.47 o 4 17 1 62.44 58.05 3.68 o -4 18 1 7.52 4.63 1.41 o -3 18 1 13.22 12.77 1.35 o -2 18 1 0.48 0.23 0.80 o -1 18 1 23.98 26.89 1.65 o 0 18 1 298.21 292.93 2.58 o 1 18 1 42.83 34.64 0.86 o 2 18 1 78.87 74.96 1.30 o 3 18 1 9.99 7.30 1.35 o -3 19 1 65.47 66.07 2.11 o -2 19 1 596.57 592.38 5.55 o -1 19 1 903.13 897.70 8.54 o 0 19 1 47.27 42.40 1.13 o 1 19 1 103.26 100.25 1.21 o 2 19 1 4.58 2.65 0.77 o 3 19 1 158.75 151.07 5.67 o -3 20 1 27.71 26.23 1.56 o -2 20 1 42.65 41.62 1.15 o -1 20 1 47.26 48.74 1.17 o 0 20 1 11.15 15.12 0.69 o 1 20 1 173.38 164.30 1.81 o 2 20 1 147.59 141.94 3.60 o 3 20 1 16.43 14.77 1.27 o -3 21 1 82.39 73.85 2.24 o -2 21 1 200.22 214.71 2.36 o -1 21 1 237.79 226.28 1.92 o 0 21 1 69.56 77.91 1.17 o 1 21 1 4.65 3.49 0.86 o 2 21 1 145.60 144.50 4.20 o 3 21 1 114.85 100.78 5.65 o -3 22 1 32.44 31.80 1.40 o -2 22 1 56.46 57.55 1.12 o -1 22 1 1.03 0.79 0.60 o 0 22 1 46.38 43.02 1.12 o 1 22 1 91.61 102.85 3.34 o 2 22 1 9.88 7.33 0.96 o 3 22 1 33.37 38.39 2.73 o -3 23 1 29.02 23.95 2.25 o -2 23 1 380.91 370.37 6.08 o -1 23 1 0.13 0.41 0.71 o 0 23 1 521.33 513.14 3.58 o 1 23 1 83.16 83.56 3.11 o 2 23 1 1.28 0.16 0.94 o -2 24 1 15.58 15.81 1.35 o -1 24 1 153.53 161.06 2.39 o 0 24 1 47.06 53.80 1.01 o 1 24 1 41.53 40.88 1.44 o 2 24 1 0.87 0.42 1.08 o -2 25 1 127.73 126.76 6.26 o -1 25 1 208.08 208.25 4.44 o 0 25 1 25.65 32.08 1.28 o 1 25 1 12.00 15.34 1.03 o 2 25 1 63.58 72.52 3.43 o -2 26 1 2.78 2.61 1.65 o -1 26 1 80.81 85.51 1.66 o 0 26 1 125.85 144.80 2.46 o 1 26 1 0.53 0.34 1.20 o -1 27 1 258.22 254.75 8.78 o 0 27 1 7.38 8.45 1.71 o 1 27 1 70.94 88.26 2.09 o 0 28 1 7.52 5.84 1.33 o -5 0 2 175.64 176.76 5.88 o -4 0 2 486.97 535.12 6.42 o -3 0 2 81.50 81.06 5.46 o -2 0 2 3310.63 3688.31 34.52 o -1 0 2 31554.39 33218.09 293.36 o 0 0 2 642.86 624.75 3.67 o 1 0 2 741.37 821.78 5.92 o 2 0 2 4158.02 4432.15 33.46 o 3 0 2 644.26 644.35 13.98 o 4 0 2 20.89 19.25 4.82 o 5 0 2 4.59 3.21 2.62 o -5 1 2 0.35 1.15 1.79 o -4 1 2 120.82 143.12 2.79 o -3 1 2 5.82 4.92 1.46 o -2 1 2 3071.52 3414.92 17.13 o -1 1 2 8239.80 8509.23 39.82 o 0 1 2 364.72 360.69 1.78 o 1 1 2 460.96 427.21 2.30 o 2 1 2 266.13 293.87 2.39 o 3 1 2 164.36 158.20 2.56 o 4 1 2 473.83 495.43 5.10 o 5 1 2 114.63 121.51 7.11 o -5 2 2 164.77 178.10 4.28 o -4 2 2 107.70 112.86 2.24 o -3 2 2 210.73 211.91 2.81 o -2 2 2 129.87 146.35 3.10 o -1 2 2 0.45 2.84 0.69 o 0 2 2 3351.61 3335.24 15.27 o 1 2 2 2226.07 2271.75 10.95 o 2 2 2 1422.45 1447.15 8.29 o 3 2 2 99.97 93.76 1.32 o 4 2 2 233.79 227.19 2.80 o -5 3 2 22.01 27.26 1.91 o -4 3 2 1.06 1.44 1.27 o -3 3 2 21.03 25.79 1.35 o -2 3 2 58.91 62.91 1.06 o -1 3 2 15.13 15.21 0.57 o 0 3 2 130.05 139.36 1.11 o 1 3 2 63.48 74.93 0.77 o 2 3 2 98.13 96.38 1.22 o 3 3 2 2.21 1.91 1.28 o 4 3 2 81.55 80.77 1.77 o -5 4 2 205.06 217.61 5.47 o -4 4 2 24.71 25.40 1.48 o -3 4 2 474.00 494.39 4.45 o -2 4 2 45.65 47.74 1.24 o -1 4 2 20.58 19.83 0.49 o 0 4 2 1077.63 1084.90 7.72 o 1 4 2 2999.20 2935.08 13.96 o 2 4 2 1141.18 1178.28 6.96 o 3 4 2 932.12 929.72 6.11 o 4 4 2 124.87 127.51 2.46 o -5 5 2 10.15 10.63 2.21 o -4 5 2 0.09 0.37 1.16 o -3 5 2 88.39 95.82 1.81 o -2 5 2 19.45 24.56 0.86 o -1 5 2 136.41 133.81 1.11 o 0 5 2 0.96 2.88 0.43 o 1 5 2 71.60 75.84 1.15 o 2 5 2 0.30 0.77 1.14 o 3 5 2 163.92 164.70 2.51 o 4 5 2 179.95 181.12 2.34 o -5 6 2 185.32 190.26 4.21 o -4 6 2 96.77 98.73 2.07 o -3 6 2 313.60 316.64 3.88 o -2 6 2 27.24 28.47 1.07 o -1 6 2 6.76 5.16 0.50 o 0 6 2 3745.86 3690.03 20.47 o 1 6 2 881.42 854.89 5.77 o 2 6 2 1148.44 1174.77 6.38 o 3 6 2 449.30 430.25 3.75 o 4 6 2 37.35 37.60 1.53 o -5 7 2 25.60 25.89 2.45 o -4 7 2 10.84 13.94 1.43 o -3 7 2 0.38 0.56 1.10 o -2 7 2 650.65 642.52 3.96 o -1 7 2 681.19 710.49 4.29 o 0 7 2 64.63 63.18 1.30 o 1 7 2 26.51 21.03 0.66 o 2 7 2 7.63 6.58 0.77 o 3 7 2 110.61 109.18 1.95 o 4 7 2 174.24 171.15 2.37 o -5 8 2 189.78 198.91 3.89 o -4 8 2 244.64 258.73 3.38 o -3 8 2 199.49 203.97 2.04 o -2 8 2 158.95 154.85 1.53 o -1 8 2 1445.67 1467.05 7.37 o 0 8 2 853.64 898.55 5.69 o 1 8 2 226.31 204.18 1.53 o 2 8 2 698.43 659.86 4.76 o 3 8 2 1022.95 1003.74 11.67 o 4 8 2 0.05 -0.23 1.15 o -4 9 2 0.04 0.11 1.22 o -3 9 2 30.48 35.96 1.46 o -2 9 2 92.29 96.83 1.79 o -1 9 2 825.40 869.02 4.66 o 0 9 2 70.21 87.49 1.04 o 1 9 2 5.76 2.61 0.50 o 2 9 2 20.77 25.53 1.00 o 3 9 2 110.67 103.32 1.85 o 4 9 2 81.28 77.22 2.28 o -4 10 2 191.16 196.71 2.94 o -3 10 2 264.17 274.42 4.01 o -2 10 2 12.43 20.86 0.94 o -1 10 2 27.38 43.04 0.85 o 0 10 2 2759.88 3020.70 19.61 o 1 10 2 190.26 137.27 1.33 o 2 10 2 523.11 516.56 4.15 o 3 10 2 544.40 538.54 6.14 o 4 10 2 67.81 64.22 2.06 o -4 11 2 10.44 10.06 1.64 o -3 11 2 0.27 1.08 0.91 o -2 11 2 102.39 108.80 1.86 o -1 11 2 11.89 7.61 0.57 o 0 11 2 20.37 23.49 0.64 o 1 11 2 88.50 97.42 1.04 o 2 11 2 3.47 5.22 1.21 o 3 11 2 264.30 271.20 2.68 o 4 11 2 0.53 -0.10 1.20 o -4 12 2 79.37 82.62 1.95 o -3 12 2 458.64 470.85 4.94 o -2 12 2 4.41 4.64 0.80 o -1 12 2 245.97 244.45 2.17 o 0 12 2 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