#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:21:37 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180854 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/85/2018503.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_2018503_Fobs loop_ _publ_author_name 'Li, Yan-an' 'Liu, Qi-Kui' 'Ma, Jian-Ping' 'Dong, Yu-Bin' _publ_section_title ; 3,5-Bis{4-[(benzimidazol-1-yl)methyl]phenyl}-4H-1,2,4-triazol-4-amine and its one-dimensional polymeric complex with HgCl~2~ ; _journal_coeditor_code OV3013 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m152 _journal_page_last m155 _journal_volume 68 _journal_year 2012 _space_group_IT_number 9 _symmetry_space_group_name_Hall 'C -2yc' _symmetry_space_group_name_H-M 'C 1 c 1' _cell_angle_alpha 90.000 _cell_angle_beta 96.537 _cell_angle_gamma 90.000 _cell_length_a 6.1405 _cell_length_b 19.9141 _cell_length_c 19.9100 _exptl_crystal_F_000 1040.00 _reflns_d_resolution_high 0.8225 _cod_data_source_file ov3013Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 100627dm in Cc' _shelx_refln_list_code 4 _shelx_f_calc_maximum 212.95 _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' 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 3 11 -20 87.20 44.42 44.47 o 4 10 -19 16.96 6.22 40.18 o 3 11 -19 61.50 97.28 46.93 o 2 12 -19 10.94 -59.90 39.93 o 5 7 -18 10.72 -25.18 30.19 o 4 10 -18 14.98 23.97 41.19 o 3 11 -18 60.76 77.99 47.36 o 2 12 -18 43.90 52.91 47.22 o 3 13 -18 2.73 -15.39 43.99 o 5 7 -17 60.07 72.68 43.55 o 4 8 -17 14.04 -10.08 28.17 o 5 9 -17 17.74 33.95 41.72 o 4 10 -17 10.72 3.38 36.80 o 3 11 -17 70.72 36.22 41.19 o 2 12 -17 26.35 -53.32 35.55 o 4 12 -17 56.02 15.48 43.55 o 3 13 -17 8.55 42.88 45.29 o 3 15 -17 17.25 63.09 56.43 o 6 2 -16 11.75 48.13 28.50 o 5 5 -16 105.35 139.53 41.29 o 5 7 -16 102.91 80.64 38.39 o 4 8 -16 8.80 -18.95 32.60 o 5 9 -16 103.18 57.78 42.59 o 4 10 -16 6.94 27.39 39.65 o 3 11 -16 142.24 71.67 43.89 o 2 12 -16 122.05 52.57 42.20 o 4 12 -16 64.85 156.32 57.01 o 3 13 -16 26.94 10.66 38.05 o 4 14 -16 39.13 80.11 55.37 o 3 15 -16 17.43 25.95 48.71 o 6 2 -15 18.76 52.33 31.74 o 6 4 -15 2.84 -8.87 28.07 o 5 5 -15 120.38 148.60 41.82 o 6 6 -15 48.51 23.87 35.69 o 5 7 -15 31.82 78.23 42.15 o 4 8 -15 629.79 502.76 76.88 o 5 9 -15 24.67 53.73 44.32 o 4 10 -15 337.23 288.13 62.80 o 3 11 -15 131.57 107.07 45.24 o 5 11 -15 7.22 -1.83 45.10 o 2 12 -15 58.34 89.42 43.50 o 4 12 -15 135.40 140.50 55.85 o 3 13 -15 30.56 20.79 43.36 o 2 14 -15 65.18 91.78 48.23 o 4 14 -15 47.08 87.73 55.90 o 3 15 -15 0.86 -2.94 46.35 o 6 0 -14 487.11 377.36 57.11 o 6 2 -14 0.87 2.60 26.67 o 6 4 -14 1.30 -26.19 26.00 o 5 5 -14 102.64 102.68 38.78 o 6 6 -14 82.33 117.92 43.94 o 5 7 -14 15.19 -14.37 32.94 o 4 8 -14 65.75 62.75 38.58 o 6 8 -14 5.28 42.11 45.63 o 3 9 -14 744.57 502.85 71.57 o 5 9 -14 3.30 58.17 43.36 o 4 10 -14 67.28 125.84 28.98 o 3 11 -14 25.87 -5.02 33.76 o 5 11 -14 62.08 27.88 44.85 o 2 12 -14 54.86 14.95 33.81 o 4 12 -14 142.80 120.28 45.02 o 3 13 -14 85.60 126.27 47.46 o 5 13 -14 34.59 58.12 52.19 o 2 14 -14 126.29 76.16 45.53 o 4 14 -14 75.56 81.14 29.87 o 3 15 -14 3.66 13.41 42.64 o 4 16 -14 28.04 13.94 50.45 o 3 17 -14 0.54 32.70 55.90 o 6 2 -13 1.12 15.24 27.78 o 5 3 -13 46.07 46.01 29.08 o 6 4 -13 36.86 36.37 31.11 o 3 5 -13 407.60 430.75 41.82 o 5 5 -13 161.51 105.19 40.85 o 4 6 -13 352.64 172.62 44.95 o 6 6 -13 113.30 135.67 48.95 o 3 7 -13 204.92 197.02 32.51 o 5 7 -13 49.68 68.01 43.31 o 4 8 -13 138.60 175.91 76.40 o 6 8 -13 60.59 147.25 59.66 o 3 9 -13 282.36 274.15 55.66 o 5 9 -13 99.88 148.55 52.96 o 2 10 -13 43.63 27.44 30.48 o 4 10 -13 219.03 211.49 50.28 o 1 11 -13 96.96 56.04 36.85 o 3 11 -13 61.94 66.20 21.64 o 5 11 -13 10.53 -30.63 39.02 o 2 12 -13 396.16 244.91 52.47 o 4 12 -13 55.77 55.32 25.93 o 3 13 -13 9.55 25.61 37.67 o 5 13 -13 11.56 72.18 34.61 o 2 14 -13 17.25 63.28 41.00 o 4 14 -13 28.92 25.71 26.21 o 3 15 -13 79.59 116.86 50.98 o 4 16 -13 10.81 -27.61 25.34 o 3 17 -13 20.63 -16.69 48.38 o 6 0 -12 115.34 119.13 40.56 o 6 2 -12 8.93 31.57 29.90 o 3 3 -12 121.98 175.80 25.42 o 5 3 -12 0.63 66.90 32.89 o 6 4 -12 28.96 44.37 39.31 o 3 5 -12 650.95 656.90 53.83 o 5 5 -12 41.45 29.23 29.66 o 4 6 -12 102.13 109.14 46.88 o 6 6 -12 53.29 79.73 47.12 o 3 7 -12 1022.10 1079.35 79.53 o 5 7 -12 3.38 18.38 32.03 o 4 8 -12 118.36 153.49 72.47 o 6 8 -12 0.64 -14.23 40.03 o 3 9 -12 1553.35 1515.78 161.67 o 5 9 -12 17.49 16.35 25.00 o 2 10 -12 855.79 735.28 78.81 o 4 10 -12 43.50 71.33 24.54 o 6 10 -12 11.31 13.50 44.08 o 1 11 -12 314.47 185.16 43.94 o 3 11 -12 868.44 829.26 97.72 o 5 11 -12 72.08 136.15 37.07 o 2 12 -12 177.87 180.91 45.34 o 4 12 -12 102.03 102.79 44.78 o 1 13 -12 220.78 188.53 45.67 o 3 13 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-5.17 31.57 o 2 14 -11 40.05 67.33 38.44 o 4 14 -11 67.20 43.96 26.22 o 3 15 -11 63.62 89.81 35.47 o 5 15 -11 56.93 113.89 39.21 o 2 16 -11 107.63 167.31 50.55 o 4 16 -11 36.24 80.48 30.28 o 3 17 -11 12.46 36.70 24.29 o 4 18 -11 31.48 45.39 29.92 o 3 19 -11 7.25 55.47 50.59 o 6 0 -10 105.47 285.96 60.63 o 3 1 -10 1034.47 1025.48 72.68 o 5 1 -10 732.55 644.75 79.00 o 7 1 -10 39.64 -1.53 24.72 o 2 2 -10 1207.85 1326.97 81.99 o 6 2 -10 448.77 328.50 49.89 o 3 3 -10 391.80 449.65 42.01 o 5 3 -10 102.29 80.16 35.02 o 7 3 -10 13.11 87.49 54.02 o 2 4 -10 19.57 18.04 12.15 o 4 4 -10 232.34 216.78 30.79 o 6 4 -10 48.34 65.18 25.88 o 3 5 -10 244.86 298.31 36.66 o 5 5 -10 100.25 179.79 100.08 o 2 6 -10 2306.85 2381.48 152.55 o 4 6 -10 125.78 141.25 47.46 o 6 6 -10 45.62 49.77 48.66 o 3 7 -10 189.79 245.42 30.71 o 5 7 -10 379.82 507.53 130.83 o 2 8 -10 1036.09 1051.38 78.52 o 4 8 -10 50.71 105.58 25.25 o 6 8 -10 110.78 136.01 55.80 o 3 9 -10 164.31 208.89 83.80 o 5 9 -10 176.75 263.55 45.89 o 0 10 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227.19 o 4 6 -7 1075.39 1049.35 107.70 o 6 6 -7 30.91 60.82 30.13 o 1 7 -7 361.70 378.37 39.45 o 3 7 -7 152.25 168.75 19.92 o 5 7 -7 242.02 262.33 38.99 o 7 7 -7 38.69 75.93 33.49 o 0 8 -7 2297.75 2032.49 118.94 o 2 8 -7 37.74 41.13 10.90 o 4 8 -7 685.25 649.24 44.96 o 6 8 -7 166.97 235.25 59.18 o -1 9 -7 20.04 27.59 16.98 o 1 9 -7 907.10 881.22 71.96 o 3 9 -7 23.24 35.66 13.19 o 5 9 -7 158.44 167.60 56.04 o 0 10 -7 456.68 491.42 47.41 o 2 10 -7 292.80 342.44 55.18 o 4 10 -7 713.04 775.28 102.90 o 6 10 -7 15.49 23.10 39.12 o 1 11 -7 136.27 107.22 32.22 o 3 11 -7 218.70 261.55 41.82 o 5 11 -7 60.34 27.42 32.17 o 0 12 -7 373.20 381.55 46.54 o 2 12 -7 773.90 766.24 189.79 o 4 12 -7 130.22 101.04 28.09 o 6 12 -7 18.17 34.60 35.22 o 1 13 -7 100.44 124.10 36.66 o 3 13 -7 1098.36 1081.84 247.91 o 5 13 -7 12.11 16.11 25.15 o 2 14 -7 135.98 140.77 39.69 o 4 14 -7 20.44 15.28 22.00 o 1 15 -7 75.51 86.91 35.11 o 3 15 -7 40.14 53.10 23.17 o 5 15 -7 28.77 22.04 44.01 o 2 16 -7 74.23 84.08 24.99 o 4 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