#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:14:57 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180837 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/68/2016808.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_2016808_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 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 94.103 _cell_angle_gamma 90.000 _cell_length_a 3.7530 _cell_length_b 18.3915 _cell_length_c 10.7247 _exptl_crystal_F_000 376.00 _reflns_d_resolution_high 0.7104 _cod_data_source_file gd3243IIsup3.hkl _cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' 07092900' _shelx_refln_list_code 4 _shelx_f_calc_maximum 111.18 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 0 426.20 405.25 8.98 o 4 0 0 24.43 20.55 2.49 o 1 1 0 139.07 130.95 7.61 o 2 1 0 344.77 347.23 8.23 o 3 1 0 1.84 0.17 0.63 o 4 1 0 47.06 46.77 2.00 o 5 1 0 15.10 12.52 1.84 o 1 2 0 6340.31 6811.93 207.85 o 2 2 0 25.61 38.05 4.21 o 3 2 0 315.48 306.14 5.81 o 4 2 0 25.37 24.36 1.62 o 5 2 0 56.28 54.26 4.76 o 1 3 0 12361.00 13264.74 559.63 o 2 3 0 596.47 630.34 19.76 o 3 3 0 261.30 248.93 4.78 o 4 3 0 0.38 0.63 0.76 o 5 3 0 0.60 1.64 2.03 o 0 4 0 3499.67 3826.17 124.18 o 1 4 0 325.05 352.90 6.11 o 2 4 0 837.93 826.59 13.19 o 3 4 0 0.86 -0.63 0.63 o 4 4 0 183.13 164.11 4.04 o 5 4 0 0.33 2.99 2.62 o 1 5 0 1115.07 1154.86 17.91 o 2 5 0 418.89 420.79 7.17 o 3 5 0 232.39 208.14 4.19 o 4 5 0 12.68 11.24 1.20 o 5 5 0 17.28 15.93 4.29 o 0 6 0 9.66 9.12 0.98 o 1 6 0 149.87 102.80 1.78 o 2 6 0 676.02 740.49 11.91 o 3 6 0 577.29 587.73 10.47 o 4 6 0 19.68 17.47 1.44 o 5 6 0 266.64 279.41 13.74 o 1 7 0 10.30 13.60 0.75 o 2 7 0 771.91 825.35 13.32 o 3 7 0 92.48 86.95 2.36 o 4 7 0 66.07 58.69 2.25 o 5 7 0 27.89 22.05 3.95 o 0 8 0 7148.87 7830.54 381.95 o 1 8 0 11.23 9.38 0.75 o 2 8 0 437.32 432.95 7.03 o 3 8 0 121.84 117.19 2.63 o 4 8 0 1.31 1.19 0.98 o 5 8 0 22.19 15.31 4.14 o 1 9 0 451.71 512.04 7.92 o 2 9 0 47.72 42.68 1.34 o 3 9 0 757.15 773.88 15.83 o 4 9 0 0.33 -1.17 2.35 o 0 10 0 569.10 578.92 17.35 o 1 10 0 1943.34 2004.34 41.07 o 2 10 0 27.34 33.58 1.38 o 3 10 0 92.37 94.31 2.08 o 4 10 0 1.63 1.35 1.87 o 1 11 0 446.54 468.72 8.22 o 2 11 0 19.65 17.51 1.39 o 3 11 0 87.89 94.47 3.24 o 4 11 0 303.37 329.21 14.10 o 0 12 0 2011.55 2134.55 65.78 o 1 12 0 43.36 42.00 1.66 o 2 12 0 687.52 695.80 12.62 o 3 12 0 49.19 53.74 1.67 o 4 12 0 52.61 63.06 5.64 o 1 13 0 484.55 468.72 9.44 o 2 13 0 28.91 26.16 1.36 o 3 13 0 86.51 90.40 2.22 o 4 13 0 3.73 6.08 2.79 o 0 14 0 116.36 114.71 4.95 o 1 14 0 529.70 466.03 9.20 o 2 14 0 28.12 28.71 1.46 o 3 14 0 503.65 540.88 10.15 o 4 14 0 0.05 0.45 1.95 o 1 15 0 33.30 34.60 1.74 o 2 15 0 14.65 12.80 1.17 o 3 15 0 23.15 23.26 3.64 o 4 15 0 21.27 20.37 4.24 o 0 16 0 2181.34 2148.48 74.47 o 1 16 0 30.87 30.39 1.91 o 2 16 0 350.40 337.05 7.05 o 3 16 0 31.00 36.58 4.47 o 4 16 0 23.37 22.00 4.52 o 1 17 0 47.35 40.66 2.20 o 2 17 0 67.24 66.63 2.57 o 3 17 0 62.15 65.79 6.02 o 0 18 0 461.21 474.28 14.41 o 1 18 0 840.81 835.07 18.71 o 2 18 0 103.50 100.46 3.24 o 3 18 0 68.79 63.69 6.61 o 1 19 0 41.54 42.02 2.28 o 2 19 0 4.67 5.64 1.13 o 3 19 0 24.02 24.76 4.49 o 0 20 0 43.51 55.83 4.35 o 1 20 0 395.09 399.35 9.85 o 2 20 0 543.52 501.36 37.77 o 3 20 0 0.13 -1.36 2.36 o 1 21 0 3.75 3.05 1.12 o 2 21 0 98.89 87.69 9.99 o 3 21 0 82.84 108.14 9.86 o 0 22 0 135.01 139.16 7.38 o 1 22 0 47.36 55.19 3.33 o 2 22 0 52.66 49.73 6.25 o 1 23 0 50.32 56.99 3.65 o 2 23 0 242.84 249.09 14.95 o 0 24 0 40.03 47.77 5.31 o 1 24 0 18.68 20.24 2.14 o 1 25 0 33.05 37.20 3.02 o -5 0 1 108.69 96.90 5.04 o -3 0 1 954.70 869.43 23.17 o -1 0 1 7691.05 8687.08 420.25 o 1 0 1 5324.64 5867.44 236.11 o 3 0 1 1656.20 1611.57 46.88 o 5 0 1 7.36 8.42 2.93 o -5 1 1 14.14 13.98 1.84 o -4 1 1 3.30 3.29 0.92 o -3 1 1 4.25 12.59 2.75 o -2 1 1 40.74 146.94 27.29 o -1 1 1 2078.30 2586.81 90.79 o 1 1 1 112.46 190.74 19.78 o 2 1 1 995.17 1043.84 17.12 o 3 1 1 7.95 11.80 3.49 o 4 1 1 51.32 49.68 1.96 o 5 1 1 73.13 66.41 4.22 o -5 2 1 0.34 3.68 1.83 o -4 2 1 266.01 245.15 5.47 o -3 2 1 12.40 9.30 1.30 o -2 2 1 2983.34 2920.53 68.39 o -1 2 1 57.16 59.74 3.18 o 1 2 1 166.30 188.55 10.31 o 2 2 1 284.68 297.46 11.92 o 3 2 1 58.58 57.55 3.10 o 4 2 1 229.53 221.77 4.89 o 5 2 1 4.29 4.93 1.79 o -5 3 1 158.16 156.31 7.68 o -4 3 1 16.42 13.47 1.21 o -3 3 1 221.32 218.41 4.67 o -2 3 1 2871.65 3084.71 72.69 o -1 3 1 9877.63 10227.91 405.48 o 0 3 1 3717.54 4166.82 96.81 o 1 3 1 5500.16 5785.47 163.75 o 2 3 1 26.17 30.20 1.53 o 3 3 1 40.17 38.66 2.32 o 4 3 1 256.44 239.15 5.34 o 5 3 1 2.92 4.16 1.97 o -5 4 1 91.09 100.32 5.89 o -4 4 1 12.07 11.59 1.18 o -3 4 1 626.96 587.98 10.76 o -2 4 1 4.29 13.19 5.22 o -1 4 1 5281.90 5554.68 153.80 o 0 4 1 0.71 0.94 0.36 o 1 4 1 1410.16 1406.61 23.54 o 2 4 1 49.28 53.71 1.24 o 3 4 1 49.80 42.16 1.47 o 4 4 1 2.65 0.63 0.77 o 5 4 1 14.21 17.02 2.74 o -5 5 1 21.96 27.18 3.35 o -4 5 1 17.03 12.39 1.29 o -3 5 1 50.21 42.11 1.77 o -2 5 1 405.62 408.16 6.78 o -1 5 1 1103.95 1135.73 17.44 o 0 5 1 1547.89 1738.86 30.83 o 1 5 1 9.71 6.62 0.44 o 2 5 1 3.34 3.93 0.48 o 3 5 1 99.98 86.90 2.23 o 4 5 1 231.86 231.43 5.17 o 5 5 1 6.09 8.53 2.54 o -5 6 1 17.18 15.37 3.87 o -4 6 1 417.18 398.19 11.92 o -3 6 1 678.17 671.10 13.30 o -2 6 1 6646.60 7256.34 241.45 o -1 6 1 514.98 517.27 7.02 o 0 6 1 1116.63 1152.55 19.08 o 1 6 1 254.83 262.86 4.10 o 2 6 1 1.27 0.49 0.46 o 3 6 1 0.00 0.11 0.51 o 4 6 1 0.63 0.44 1.01 o 5 6 1 4.93 5.98 2.23 o -5 7 1 16.97 10.35 2.75 o -4 7 1 0.01 0.04 0.65 o -3 7 1 0.18 -0.64 0.64 o -2 7 1 288.63 325.23 9.74 o -1 7 1 1085.84 1101.01 17.83 o 0 7 1 252.68 268.00 4.17 o 1 7 1 3.82 2.97 0.49 o 2 7 1 210.61 211.08 4.55 o 3 7 1 48.69 39.83 1.90 o 4 7 1 86.19 83.14 3.72 o 5 7 1 71.05 81.81 7.57 o -5 8 1 242.43 274.30 15.80 o -4 8 1 0.25 0.65 0.98 o -3 8 1 1365.25 1366.30 28.87 o -2 8 1 0.43 0.89 0.46 o -1 8 1 363.18 361.75 9.91 o 0 8 1 186.33 205.72 3.40 o 1 8 1 15.42 10.45 0.67 o 2 8 1 134.68 144.21 4.17 o 3 8 1 490.50 484.83 8.90 o 4 8 1 112.99 105.19 5.58 o -4 9 1 166.01 168.42 8.44 o -3 9 1 29.58 30.18 1.24 o -2 9 1 148.06 152.88 4.46 o -1 9 1 82.16 98.33 2.47 o 0 9 1 52.78 84.36 1.97 o 1 9 1 31.25 30.27 1.07 o 2 9 1 163.68 163.65 3.92 o 3 9 1 365.76 371.52 9.22 o 4 9 1 79.42 72.86 4.56 o -4 10 1 519.00 552.18 22.51 o -3 10 1 365.69 381.34 7.80 o -2 10 1 1548.04 1568.54 30.73 o -1 10 1 32.54 33.81 1.86 o 0 10 1 6.01 2.65 0.65 o 1 10 1 42.61 40.95 1.48 o 2 10 1 146.34 142.45 3.71 o 3 10 1 14.57 13.91 1.61 o 4 10 1 93.12 107.65 7.74 o -4 11 1 1.71 -1.35 1.97 o -3 11 1 40.50 42.62 3.65 o -2 11 1 561.32 576.13 10.49 o -1 11 1 12.05 14.41 1.34 o 0 11 1 11.41 7.63 0.93 o 1 11 1 820.43 800.84 14.93 o 2 11 1 60.49 58.77 1.88 o 3 11 1 32.91 34.79 2.52 o 4 11 1 126.62 146.72 9.64 o -4 12 1 121.51 128.68 8.06 o -3 12 1 191.96 191.11 6.11 o -2 12 1 632.67 655.24 11.41 o -1 12 1 717.37 642.09 11.42 o 0 12 1 0.68 4.12 0.84 o 1 12 1 557.30 566.69 9.95 o 2 12 1 412.54 430.32 7.55 o 3 12 1 100.91 102.72 3.84 o 4 12 1 83.75 92.06 5.76 o -4 13 1 36.25 36.76 5.05 o -3 13 1 30.75 34.80 2.33 o -2 13 1 229.40 218.81 4.41 o -1 13 1 713.66 676.79 13.08 o 0 13 1 96.34 86.87 2.67 o 1 13 1 36.65 36.38 1.66 o 2 13 1 87.41 88.40 2.34 o 3 13 1 10.08 12.32 1.43 o 4 13 1 19.05 21.13 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4.54 o 0 18 1 213.84 193.82 5.33 o 1 18 1 9.35 8.56 1.40 o 2 18 1 136.55 134.89 4.54 o 3 18 1 49.31 50.35 4.44 o -3 19 1 3.82 1.08 2.51 o -2 19 1 6.72 5.54 1.12 o -1 19 1 106.82 106.14 3.65 o 0 19 1 34.74 32.97 2.24 o 1 19 1 508.80 510.85 11.29 o 2 19 1 26.07 19.40 1.63 o 3 19 1 30.39 25.32 3.54 o -3 20 1 60.89 82.41 8.76 o -2 20 1 8.60 10.36 2.61 o -1 20 1 593.14 581.95 13.66 o 0 20 1 64.64 64.92 3.10 o 1 20 1 3.86 5.27 1.25 o 2 20 1 26.29 24.20 2.53 o 3 20 1 59.96 61.92 5.28 o -3 21 1 13.73 8.95 2.86 o -2 21 1 18.47 15.27 2.02 o -1 21 1 11.57 9.81 1.61 o 0 21 1 225.28 223.98 6.56 o 1 21 1 7.85 8.32 1.53 o 2 21 1 18.23 13.64 2.09 o 3 21 1 35.31 38.78 4.56 o -2 22 1 284.35 296.56 10.34 o -1 22 1 38.63 44.36 2.88 o 0 22 1 338.85 364.91 10.25 o 1 22 1 0.15 0.65 1.03 o 2 22 1 3.16 3.97 1.78 o -2 23 1 34.64 37.83 5.58 o -1 23 1 20.32 24.45 2.20 o 0 23 1 17.88 16.62 2.14 o 1 23 1 4.06 5.96 1.52 o 2 23 1 25.80 21.96 4.84 o -1 24 1 181.64 198.48 7.17 o 0 24 1 59.39 72.95 3.97 o 1 24 1 11.40 10.71 2.14 o -1 25 1 12.47 18.94 2.16 o 0 25 1 8.00 10.42 2.05 o 1 25 1 50.32 64.59 3.77 o -4 0 2 367.10 349.92 10.57 o -2 0 2 644.94 675.91 14.04 o 0 0 2 259.02 263.53 3.76 o 2 0 2 10.38 109.26 26.42 o 4 0 2 81.30 70.87 3.59 o -5 1 2 32.32 29.42 2.46 o -4 1 2 8.01 10.68 1.20 o -3 1 2 272.96 267.88 7.60 o -2 1 2 163.16 181.89 14.12 o -1 1 2 1263.11 1355.08 23.22 o 0 1 2 1507.67 1624.11 25.21 o 1 1 2 5.41 12.04 1.53 o 2 1 2 860.92 824.11 18.47 o 3 1 2 269.97 272.59 5.54 o 4 1 2 51.16 48.22 2.68 o 5 1 2 106.29 100.17 5.76 o -5 2 2 204.18 193.10 6.91 o -4 2 2 41.97 38.03 1.93 o -3 2 2 72.75 63.28 2.45 o -2 2 2 417.68 428.37 9.02 o -1 2 2 1331.03 1309.66 22.40 o 0 2 2 993.95 1181.07 16.95 o 1 2 2 1162.75 1190.27 19.77 o 2 2 2 16.13 56.02 9.07 o 3 2 2 4.71 3.78 0.82 o 4 2 2 3.29 2.47 1.33 o 5 2 2 0.59 3.59 1.75 o -5 3 2 67.31 64.14 3.80 o -4 3 2 20.72 18.15 2.20 o -3 3 2 10.44 9.55 0.86 o -2 3 2 498.06 576.25 12.52 o -1 3 2 1285.05 1348.55 26.23 o 0 3 2 368.14 404.15 6.91 o 1 3 2 1729.17 1752.96 37.67 o 2 3 2 686.17 682.95 10.51 o 3 3 2 54.18 35.47 3.96 o 4 3 2 301.47 280.27 6.53 o 5 3 2 124.98 110.49 5.38 o -5 4 2 14.49 17.59 6.75 o -4 4 2 598.28 561.69 12.34 o -3 4 2 51.18 46.91 1.53 o -2 4 2 0.70 0.11 0.56 o -1 4 2 145.61 150.66 3.06 o 0 4 2 20.32 18.77 2.10 o 1 4 2 109.56 114.16 2.43 o 2 4 2 770.80 772.54 11.71 o 3 4 2 38.26 36.20 1.61 o 4 4 2 45.71 40.30 1.88 o 5 4 2 12.55 13.22 2.09 o -5 5 2 17.52 29.56 9.14 o -4 5 2 329.53 293.65 8.79 o -3 5 2 170.60 154.38 3.13 o -2 5 2 39.76 38.61 1.42 o -1 5 2 177.59 213.25 3.81 o 0 5 2 100.65 85.52 3.46 o 1 5 2 525.08 508.76 8.66 o 2 5 2 476.06 449.80 9.68 o 3 5 2 390.81 353.44 6.31 o 4 5 2 185.24 177.19 5.68 o 5 5 2 175.16 177.21 8.82 o -5 6 2 55.41 65.44 5.94 o -4 6 2 423.36 402.41 10.29 o -3 6 2 0.20 1.31 0.53 o -2 6 2 279.49 286.37 6.63 o -1 6 2 2037.31 2162.79 44.71 o 0 6 2 2561.97 2831.14 61.09 o 1 6 2 822.66 842.61 17.72 o 2 6 2 340.33 363.52 7.54 o 3 6 2 332.42 334.62 8.60 o 4 6 2 4.78 3.30 1.28 o 5 6 2 3.13 2.30 2.77 o -5 7 2 10.54 17.37 4.06 o -4 7 2 117.76 111.49 4.82 o -3 7 2 858.86 820.51 30.25 o -2 7 2 91.92 84.44 3.05 o -1 7 2 189.15 174.50 3.12 o 0 7 2 476.23 469.76 6.90 o 1 7 2 0.22 2.15 0.39 o 2 7 2 190.66 179.33 4.68 o 3 7 2 19.98 17.20 1.69 o 4 7 2 243.22 235.48 9.89 o -5 8 2 0.82 -0.20 2.40 o -4 8 2 194.20 190.57 6.03 o -3 8 2 346.92 340.02 8.59 o -2 8 2 416.23 402.69 13.17 o -1 8 2 125.45 124.89 2.17 o 0 8 2 1818.00 1944.08 38.57 o 1 8 2 2.99 6.22 0.60 o 2 8 2 103.74 103.62 4.51 o 3 8 2 22.08 18.14 1.84 o 4 8 2 105.54 93.62 5.24 o -4 9 2 160.12 156.02 5.78 o -3 9 2 1397.23 1486.22 39.81 o -2 9 2 107.51 88.74 4.84 o -1 9 2 1683.41 1822.04 35.07 o 0 9 2 523.85 559.95 9.02 o 1 9 2 180.49 218.69 3.64 o 2 9 2 19.17 25.00 1.58 o 3 9 2 432.41 445.85 10.68 o 4 9 2 234.41 229.33 11.86 o -4 10 2 20.16 16.06 1.99 o -3 10 2 140.37 164.57 9.76 o -2 10 2 185.59 180.43 5.23 o -1 10 2 1417.37 1492.00 28.03 o 0 10 2 213.05 229.36 4.36 o 1 10 2 743.12 732.73 12.46 o 2 10 2 155.46 160.84 4.51 o 3 10 2 44.94 43.71 2.72 o 4 10 2 53.68 48.09 9.79 o -4 11 2 47.66 52.06 4.01 o -3 11 2 9.09 8.62 1.46 o -2 11 2 905.21 888.89 20.30 o -1 11 2 204.18 208.07 4.14 o 0 11 2 0.31 2.68 0.72 o 1 11 2 1267.31 1274.45 24.30 o 2 11 2 581.66 568.38 18.99 o 3 11 2 4.25 2.44 1.18 o 4 11 2 105.42 96.77 11.45 o -4 12 2 416.12 442.23 15.11 o -3 12 2 2.73 3.01 1.20 o -2 12 2 206.95 205.66 3.38 o -1 12 2 134.92 128.22 3.11 o 0 12 2 0.22 1.54 0.73 o 1 12 2 758.31 786.17 14.39 o 2 12 2 272.01 277.87 7.01 o 3 12 2 51.60 61.06 2.99 o 4 12 2 0.30 3.17 3.79 o -4 13 2 2.32 -0.13 1.62 o -3 13 2 48.68 58.99 2.88 o -2 13 2 126.94 114.12 3.31 o -1 13 2 222.81 184.07 4.25 o 0 13 2 296.08 320.73 6.62 o 1 13 2 81.49 70.57 2.35 o 2 13 2 694.19 673.28 14.50 o 3 13 2 435.20 481.57 19.34 o 4 13 2 59.05 74.36 16.15 o -4 14 2 85.14 88.58 7.54 o -3 14 2 187.00 200.30 6.39 o -2 14 2 57.18 52.16 1.68 o -1 14 2 68.31 60.30 2.14 o 0 14 2 31.90 30.59 1.67 o 1 14 2 671.45 630.75 12.75 o 2 14 2 672.72 639.03 11.13 o 3 14 2 36.67 50.30 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