#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/66/2226600.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_2226600_Fobs loop_ _publ_author_name 'Chang, Hong' 'Yang, You-Li' 'Wang, Xiu-Guang' 'Yang, En-Cui' _publ_section_title ; Benzimidazolium 3,5-dicarboxybenzoate trihydrate ; _journal_coeditor_code NC2189 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1738 _journal_volume 66 _journal_year 2010 _space_group_IT_number 1 _symmetry_space_group_name_Hall 'P 1' _symmetry_space_group_name_H-M 'P 1' _cell_angle_alpha 85.522 _cell_angle_beta 80.707 _cell_angle_gamma 81.826 _cell_length_a 3.8478 _cell_length_b 10.2231 _cell_length_c 11.2982 _exptl_crystal_F_000 200.00 _reflns_d_resolution_high 0.8402 _[local]_cod_data_source_file nc2189Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 80922C in P1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 81.17 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 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 0 408.63 389.03 2.14 o 2 0 0 67.50 66.20 1.16 o 3 0 0 99.44 100.24 1.16 o 4 0 0 2.61 2.28 0.37 o -4 1 0 2.52 2.24 0.39 o -3 1 0 9.36 9.75 0.36 o -2 1 0 87.77 89.09 0.90 o -1 1 0 1090.73 1013.47 10.54 o 0 1 0 28.35 31.38 0.36 o 1 1 0 3292.70 2737.61 29.40 o 2 1 0 76.79 79.30 1.20 o 3 1 0 1.43 1.81 0.30 o 4 1 0 4.69 3.97 0.46 o -4 2 0 4.71 4.51 0.71 o -3 2 0 2.08 2.03 0.20 o -2 2 0 264.09 266.66 1.93 o -1 2 0 270.68 257.27 1.97 o 0 2 0 869.74 822.28 8.07 o 1 2 0 3844.39 3569.19 25.84 o 2 2 0 146.28 158.80 1.87 o 3 2 0 10.56 11.66 0.57 o 4 2 0 4.42 4.41 0.48 o -4 3 0 10.69 10.92 0.59 o -3 3 0 36.18 34.06 0.77 o -2 3 0 95.81 103.93 1.04 o -1 3 0 407.66 421.92 4.75 o 0 3 0 1468.54 1326.25 7.19 o 1 3 0 151.92 162.02 1.61 o 2 3 0 178.31 188.52 2.12 o 3 3 0 12.55 12.77 0.61 o 4 3 0 9.35 9.12 0.64 o -4 4 0 1.89 2.21 0.33 o -3 4 0 43.94 43.92 0.79 o -2 4 0 49.31 50.38 0.71 o -1 4 0 205.53 241.04 1.61 o 0 4 0 175.69 168.76 1.16 o 1 4 0 80.81 83.40 0.79 o 2 4 0 26.18 27.10 0.72 o 3 4 0 33.15 33.06 0.96 o 4 4 0 0.24 0.34 0.27 o -3 5 0 9.94 11.38 0.42 o -2 5 0 128.42 121.46 1.21 o -1 5 0 71.07 84.14 0.83 o 0 5 0 377.92 394.50 4.88 o 1 5 0 163.68 156.79 1.26 o 2 5 0 1.09 1.08 0.24 o 3 5 0 16.79 16.96 0.72 o 4 5 0 2.96 2.57 0.42 o -3 6 0 10.46 10.32 0.42 o -2 6 0 67.51 67.00 0.89 o -1 6 0 113.62 127.03 1.14 o 0 6 0 240.43 270.94 2.82 o 1 6 0 133.19 135.59 1.24 o 2 6 0 8.83 8.88 0.50 o 3 6 0 2.30 2.34 0.37 o 4 6 0 5.61 4.85 0.53 o -3 7 0 7.89 9.18 0.60 o -2 7 0 93.50 87.18 1.63 o -1 7 0 77.08 72.26 0.86 o 0 7 0 9.00 10.03 0.32 o 1 7 0 148.93 151.22 1.41 o 2 7 0 1.51 1.39 0.21 o 3 7 0 3.64 4.20 0.47 o 4 7 0 1.26 0.86 0.38 o -2 8 0 28.01 25.86 0.91 o -1 8 0 9.78 8.19 0.49 o 0 8 0 15.99 16.66 0.41 o 1 8 0 0.24 0.32 0.19 o 2 8 0 66.29 66.16 2.00 o 3 8 0 1.50 1.64 0.25 o -2 9 0 6.16 6.21 0.51 o -1 9 0 105.82 100.87 1.79 o 0 9 0 18.90 20.06 0.77 o 1 9 0 5.91 5.94 0.48 o 2 9 0 10.28 10.78 0.47 o 3 9 0 2.79 2.34 0.46 o -2 10 0 21.99 22.81 0.97 o -1 10 0 24.73 23.76 0.91 o 0 10 0 3.92 2.72 0.35 o 1 10 0 44.33 43.57 1.21 o 2 10 0 6.47 7.41 0.58 o 3 10 0 1.19 0.74 0.30 o -1 11 0 0.14 -0.15 0.19 o 0 11 0 6.50 6.27 0.53 o 1 11 0 13.22 13.38 0.73 o 2 11 0 0.87 0.49 0.26 o 0 12 0 12.06 11.18 0.68 o 1 12 0 5.14 4.33 0.52 o -2 -11 1 6.19 7.06 0.60 o -1 -11 1 16.58 18.27 0.86 o 0 -11 1 7.94 9.24 0.60 o 1 -11 1 3.02 2.24 0.38 o -2 -10 1 1.06 1.22 0.30 o -1 -10 1 3.91 3.61 0.42 o 0 -10 1 1.38 1.24 0.30 o 1 -10 1 16.34 16.04 0.74 o 2 -10 1 7.84 8.46 0.62 o -3 -9 1 0.26 0.69 0.25 o -2 -9 1 3.63 4.00 0.44 o -1 -9 1 6.79 7.70 0.39 o 0 -9 1 43.59 42.75 1.10 o 1 -9 1 6.47 7.15 0.48 o 2 -9 1 9.59 9.45 0.60 o -3 -8 1 2.46 3.07 0.46 o -2 -8 1 0.62 0.90 0.45 o -1 -8 1 8.37 9.45 0.40 o 0 -8 1 26.49 27.35 0.96 o 1 -8 1 14.91 14.49 0.41 o 2 -8 1 16.57 13.70 0.66 o -3 -7 1 20.20 19.27 0.87 o -2 -7 1 5.91 6.74 0.34 o -1 -7 1 72.12 74.56 1.22 o 0 -7 1 45.20 44.67 0.66 o 1 -7 1 1.80 2.20 0.38 o 2 -7 1 62.02 55.94 1.06 o 3 -7 1 16.91 15.86 0.53 o -4 -6 1 0.85 0.42 0.34 o -3 -6 1 0.22 0.42 0.29 o -2 -6 1 11.70 11.73 0.59 o -1 -6 1 251.83 253.06 1.91 o 0 -6 1 127.95 131.49 1.15 o 1 -6 1 13.97 13.18 0.34 o 2 -6 1 52.02 49.05 0.76 o 3 -6 1 15.02 12.72 1.04 o -4 -5 1 0.04 0.08 0.31 o -3 -5 1 20.32 21.52 0.84 o -2 -5 1 2.40 2.02 0.31 o -1 -5 1 113.85 121.26 1.12 o 0 -5 1 51.58 56.50 1.25 o 1 -5 1 61.88 62.37 0.71 o 2 -5 1 11.57 13.11 0.37 o 3 -5 1 56.00 52.49 0.88 o -4 -4 1 0.39 -0.01 0.23 o -3 -4 1 5.40 5.87 0.47 o -2 -4 1 23.68 26.87 0.76 o -1 -4 1 8.67 8.88 0.39 o 0 -4 1 679.78 659.56 3.54 o 1 -4 1 320.64 339.29 2.09 o 2 -4 1 14.23 16.11 0.39 o 3 -4 1 16.30 15.88 0.64 o 4 -4 1 14.48 14.95 0.85 o -4 -3 1 4.00 3.07 0.42 o -3 -3 1 24.31 27.54 0.89 o -2 -3 1 62.79 62.80 1.12 o -1 -3 1 195.35 183.50 1.84 o 0 -3 1 39.08 36.44 0.43 o 1 -3 1 330.53 330.02 1.98 o 2 -3 1 7.20 8.47 0.27 o 3 -3 1 12.73 11.96 0.40 o 4 -3 1 9.96 10.41 0.73 o -4 -2 1 5.55 5.85 0.53 o -3 -2 1 10.65 9.23 0.53 o -2 -2 1 180.41 184.97 2.11 o -1 -2 1 379.51 362.61 3.00 o 0 -2 1 219.31 209.35 1.25 o 1 -2 1 126.78 126.43 0.92 o 2 -2 1 268.41 286.54 1.95 o 3 -2 1 2.97 3.20 0.23 o 4 -2 1 5.92 6.74 0.38 o -4 -1 1 0.51 0.64 0.29 o -3 -1 1 42.24 39.94 1.04 o -2 -1 1 30.01 31.88 0.75 o -1 -1 1 558.02 552.53 4.21 o 0 -1 1 462.00 404.25 3.06 o 1 -1 1 431.25 392.13 2.15 o 2 -1 1 201.02 190.79 1.44 o 3 -1 1 46.96 49.87 1.12 o 4 -1 1 10.41 9.87 0.65 o -4 0 1 2.91 3.82 0.45 o -3 0 1 13.89 15.27 0.45 o -2 0 1 76.08 69.32 0.87 o -1 0 1 718.99 723.32 3.05 o 1 0 1 285.28 280.45 1.60 o 2 0 1 15.30 15.43 0.45 o 3 0 1 41.44 41.76 1.03 o 4 0 1 4.03 4.02 0.45 o -4 1 1 1.42 1.48 0.33 o -3 1 1 15.65 16.57 0.47 o -2 1 1 22.77 23.94 0.45 o -1 1 1 359.18 344.74 1.97 o 1 1 1 847.37 826.63 6.10 o 2 1 1 359.97 345.59 3.15 o 3 1 1 19.62 19.19 0.71 o 4 1 1 21.88 20.66 0.61 o -4 2 1 0.75 0.81 0.17 o -3 2 1 25.40 26.06 0.67 o -2 2 1 109.56 111.73 1.44 o -1 2 1 146.68 136.36 1.01 o 0 2 1 24.21 21.69 0.39 o 1 2 1 6588.98 5092.50 46.61 o 2 2 1 364.88 363.81 3.28 o 3 2 1 42.43 40.47 1.01 o 4 2 1 10.08 9.91 0.64 o -4 3 1 10.09 10.18 0.47 o -3 3 1 23.21 23.50 0.57 o -2 3 1 93.85 98.72 1.01 o -1 3 1 336.30 336.71 2.00 o 0 3 1 37.38 34.69 0.34 o 1 3 1 1.67 1.66 0.16 o 2 3 1 780.56 791.78 6.19 o 3 3 1 4.62 5.64 0.43 o 4 3 1 3.14 2.80 0.42 o -3 4 1 5.71 5.71 0.33 o -2 4 1 15.88 15.90 0.39 o -1 4 1 125.46 129.03 1.02 o 0 4 1 409.37 408.21 3.53 o 1 4 1 35.83 35.96 0.47 o 2 4 1 735.43 766.23 6.06 o 3 4 1 5.01 4.97 0.43 o 4 4 1 0.28 0.44 0.28 o -3 5 1 35.77 35.41 0.73 o -2 5 1 38.65 38.21 1.07 o -1 5 1 0.61 0.71 0.10 o 0 5 1 686.75 713.69 4.35 o 1 5 1 2.78 2.94 0.25 o 2 5 1 37.53 40.54 0.88 o 3 5 1 139.86 128.92 1.98 o 4 5 1 5.03 5.57 0.53 o -3 6 1 7.77 7.33 0.45 o -2 6 1 58.64 57.77 0.83 o -1 6 1 55.16 52.21 1.20 o 0 6 1 31.27 34.17 0.70 o 1 6 1 69.13 69.35 0.80 o 2 6 1 23.31 24.12 0.52 o 3 6 1 9.60 10.47 0.58 o 4 6 1 6.84 4.92 0.52 o -3 7 1 8.79 9.03 0.61 o -2 7 1 12.12 12.80 0.63 o -1 7 1 3.98 4.07 0.45 o 0 7 1 7.17 8.48 0.27 o 1 7 1 57.12 55.97 0.78 o 2 7 1 3.02 3.29 0.25 o 3 7 1 6.11 4.87 0.47 o 4 7 1 7.09 6.57 0.65 o -2 8 1 6.74 6.30 0.50 o -1 8 1 42.65 42.16 1.07 o 0 8 1 48.16 50.34 1.13 o 1 8 1 32.49 36.57 0.98 o 2 8 1 2.41 2.16 0.26 o 3 8 1 2.09 1.72 0.25 o -2 9 1 0.24 0.10 0.22 o -1 9 1 11.00 8.51 0.53 o 0 9 1 68.25 63.71 1.36 o 1 9 1 2.62 2.31 0.34 o 2 9 1 26.64 26.30 0.93 o 3 9 1 0.02 -0.17 0.23 o -2 10 1 3.07 2.23 0.39 o -1 10 1 18.02 18.86 0.81 o 0 10 1 31.72 28.94 0.97 o 1 10 1 6.49 6.83 0.54 o 2 10 1 0.94 0.38 0.23 o 3 10 1 5.02 4.31 0.52 o -1 11 1 7.58 7.84 0.60 o 0 11 1 31.31 30.51 1.05 o 1 11 1 9.94 11.39 0.67 o 2 11 1 1.12 0.85 0.30 o 0 12 1 4.77 4.64 0.49 o 1 12 1 9.31 8.97 0.66 o -2 -11 2 56.62 57.53 1.59 o 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337.29 2.06 o 0 4 2 461.48 451.84 3.70 o 1 4 2 184.93 176.89 1.22 o 2 4 2 200.26 207.19 2.22 o 3 4 2 172.04 165.22 2.25 o 4 4 2 2.96 2.23 0.40 o -3 5 2 10.20 10.14 0.48 o -2 5 2 26.68 26.26 0.53 o -1 5 2 310.77 325.65 2.06 o 0 5 2 107.29 106.28 1.40 o 1 5 2 152.00 145.38 1.11 o 2 5 2 11.67 10.38 0.45 o 3 5 2 31.58 32.27 0.95 o 4 5 2 4.36 3.27 0.45 o -3 6 2 2.49 2.22 0.35 o -2 6 2 20.23 20.27 0.76 o -1 6 2 30.48 29.43 0.49 o 0 6 2 35.52 30.61 0.76 o 1 6 2 27.83 27.07 0.52 o 2 6 2 9.48 10.34 0.34 o 3 6 2 45.37 41.44 1.08 o 4 6 2 6.22 5.42 0.54 o -3 7 2 1.38 1.44 0.31 o -2 7 2 21.85 21.55 0.82 o -1 7 2 120.80 114.15 1.78 o 0 7 2 42.04 41.89 0.97 o 1 7 2 149.76 156.50 1.35 o 2 7 2 30.85 29.18 0.87 o 3 7 2 4.83 5.02 0.33 o 4 7 2 23.84 21.03 0.96 o -2 8 2 7.85 6.82 0.51 o -1 8 2 122.23 117.03 1.89 o 0 8 2 4.35 4.70 0.38 o 1 8 2 4.93 5.37 0.44 o 2 8 2 44.86 50.16 1.24 o 3 8 2 1.58 1.08 0.23 o -2 9 2 25.25 24.88 0.97 o -1 9 2 6.20 5.93 0.48 o 0 9 2 64.71 60.65 1.33 o 1 9 2 14.24 13.28 0.65 o 2 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