#------------------------------------------------------------------------------ #$Date: 2012-01-03 14:54:16 +0200 (Tue, 03 Jan 2012) $ #$Revision: 31968 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/27/2232717.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_2232717_Fobs loop_ _publ_author_name 'Liu, Ming-Liang' _publ_section_title ; 2-Trifluoromethyl-1H-benzimidazol-3-ium hydrogen sulfate ; _journal_coeditor_code HB6491 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3473 _journal_volume 67 _journal_year 2011 _space_group_IT_number 170 _symmetry_space_group_name_Hall 'P 65' _symmetry_space_group_name_H-M 'P 65' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 9.4119 _cell_length_b 9.4119 _cell_length_c 21.9603 _exptl_crystal_F_000 864.00 _reflns_d_resolution_high 0.8413 _[local]_cod_data_source_file hb6491Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' M in P6(5)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 121.93 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z+2/3' '-x+y, -x, z+1/3' '-x, -y, z+1/2' 'y, -x+y, z+1/6' 'x-y, x, z+5/6' 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 0 1 -25 43.21 42.54 4.66 o -1 2 -25 25.99 28.88 3.96 o 0 2 -25 44.02 39.55 4.62 o -2 3 -25 43.91 39.20 3.86 o -1 3 -25 27.08 22.14 3.11 o 0 0 -24 1382.72 1498.19 125.30 o 0 1 -24 18.77 11.20 3.04 o -1 2 -24 69.09 76.35 4.97 o 0 2 -24 10.27 10.53 2.71 o -2 3 -24 21.73 22.58 2.93 o -1 3 -24 90.61 95.58 5.64 o 0 3 -24 9.34 13.72 2.53 o -3 4 -24 164.60 152.04 8.55 o -2 4 -24 6.86 6.09 3.29 o -1 4 -24 37.48 41.27 5.25 o 0 1 -23 61.44 56.70 5.01 o -1 2 -23 21.14 19.78 2.92 o 0 2 -23 32.51 34.80 3.57 o -2 3 -23 8.56 3.82 2.04 o -1 3 -23 50.99 57.05 4.33 o 0 3 -23 96.14 107.82 6.00 o -3 4 -23 5.98 7.27 2.71 o -2 4 -23 20.12 24.87 3.60 o -1 4 -23 68.26 64.43 4.54 o 0 4 -23 17.43 20.83 3.48 o -4 5 -23 33.95 33.04 3.96 o -3 5 -23 54.67 53.11 4.91 o -2 5 -23 1.88 5.72 2.96 o -1 5 -23 18.08 26.67 3.65 o 0 1 -22 2.97 2.32 2.07 o -1 2 -22 95.53 104.61 5.15 o 0 2 -22 149.92 146.83 7.05 o -2 3 -22 114.78 111.11 5.55 o -1 3 -22 14.86 19.83 2.42 o 0 3 -22 71.99 58.60 4.10 o -3 4 -22 12.88 14.16 2.77 o -2 4 -22 15.05 23.42 2.93 o -1 4 -22 129.77 121.17 5.77 o 0 4 -22 88.21 85.70 5.78 o -4 5 -22 2.48 5.24 2.41 o -3 5 -22 138.91 136.89 7.92 o -2 5 -22 18.75 28.05 4.21 o -1 5 -22 62.88 51.96 4.50 o 0 5 -22 38.71 39.45 4.76 o -3 6 -22 30.69 38.07 4.45 o 0 1 -21 92.11 102.66 5.90 o -1 2 -21 129.21 180.47 6.69 o 0 2 -21 259.85 310.20 11.20 o -2 3 -21 21.71 20.23 2.78 o -1 3 -21 12.96 26.47 2.66 o 0 3 -21 26.44 41.84 3.48 o -3 4 -21 79.89 83.25 4.65 o -2 4 -21 2.54 4.74 1.85 o -1 4 -21 35.32 31.92 3.11 o 0 4 -21 154.11 155.52 8.14 o -4 5 -21 74.40 74.30 5.58 o -3 5 -21 19.05 20.36 3.61 o -2 5 -21 391.98 386.74 13.86 o -1 5 -21 47.70 46.03 4.25 o 0 5 -21 20.25 19.10 3.34 o -5 6 -21 59.27 58.33 5.11 o -4 6 -21 24.20 14.92 3.19 o -3 6 -21 63.94 45.99 5.72 o -2 6 -21 2.51 3.65 2.65 o -1 6 -21 12.06 19.97 3.25 o 0 1 -20 97.56 82.73 3.89 o -1 2 -20 491.82 556.74 14.93 o 0 2 -20 45.85 32.19 3.13 o -2 3 -20 80.76 87.53 4.29 o -1 3 -20 89.55 82.47 4.47 o 0 3 -20 52.80 61.28 4.07 o -3 4 -20 2.89 11.04 2.20 o -2 4 -20 139.42 134.65 5.31 o -1 4 -20 137.11 105.49 5.10 o 0 4 -20 67.03 78.18 5.27 o -4 5 -20 7.23 11.61 2.63 o -3 5 -20 74.19 69.50 4.98 o -2 5 -20 51.46 53.62 3.97 o -1 5 -20 91.66 110.69 6.54 o 0 5 -20 147.81 138.36 7.43 o -5 6 -20 4.98 9.28 2.67 o -4 6 -20 56.63 64.27 5.00 o -3 6 -20 42.83 30.27 3.56 o -2 6 -20 5.43 9.34 2.88 o -1 6 -20 13.11 10.62 3.26 o 0 6 -20 38.45 27.77 4.61 o -4 7 -20 11.99 12.06 3.37 o -3 7 -20 5.24 5.22 2.37 o 0 1 -19 134.21 129.75 4.20 o -1 2 -19 13.83 11.12 1.77 o 0 2 -19 135.83 114.62 4.20 o -2 3 -19 170.13 196.63 6.51 o -1 3 -19 109.56 89.99 4.50 o 0 3 -19 394.73 363.81 11.29 o -3 4 -19 8.32 17.61 5.75 o -2 4 -19 112.09 104.28 4.59 o -1 4 -19 68.87 68.88 4.33 o 0 4 -19 0.87 2.56 1.65 o -4 5 -19 203.90 210.01 9.86 o -3 5 -19 133.06 110.90 5.57 o -2 5 -19 52.39 50.35 4.39 o -1 5 -19 14.15 15.34 2.74 o 0 5 -19 46.79 38.96 4.16 o -5 6 -19 79.25 78.67 5.32 o -4 6 -19 32.65 29.27 3.06 o -3 6 -19 9.29 9.97 2.17 o -2 6 -19 109.75 104.87 6.52 o -1 6 -19 72.20 82.79 6.47 o 0 6 -19 51.50 44.22 5.72 o -6 7 -19 85.39 89.97 6.28 o -5 7 -19 78.10 61.42 5.14 o -4 7 -19 50.83 43.99 4.34 o -3 7 -19 35.18 33.94 4.09 o -2 7 -19 29.92 25.49 3.80 o -1 7 -19 64.64 64.67 5.64 o 0 0 -18 6008.38 6334.35 438.24 o 0 1 -18 100.37 109.30 4.09 o -1 2 -18 244.27 268.90 9.28 o 0 2 -18 22.76 19.78 1.91 o -2 3 -18 122.00 114.02 4.57 o -1 3 -18 297.68 337.25 10.23 o 0 3 -18 74.52 62.93 4.44 o -3 4 -18 1007.31 1017.58 24.47 o -2 4 -18 50.22 46.41 3.01 o -1 4 -18 220.48 195.26 7.19 o 0 4 -18 0.04 0.93 1.63 o -4 5 -18 102.94 109.31 5.52 o 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107.33 117.34 6.48 o -4 6 -17 58.49 71.79 5.12 o -3 6 -17 26.58 32.34 6.39 o -2 6 -17 45.11 40.98 4.79 o -1 6 -17 57.36 50.43 4.35 o 0 6 -17 11.64 29.04 3.99 o -6 7 -17 29.84 38.75 4.10 o -5 7 -17 40.80 27.56 3.34 o -4 7 -17 7.27 14.71 2.87 o -3 7 -17 19.15 19.18 3.20 o -2 7 -17 6.44 4.02 2.59 o -1 7 -17 9.83 18.61 3.93 o 0 7 -17 36.98 36.51 4.89 o -6 8 -17 21.84 36.21 4.11 o -5 8 -17 56.96 49.23 4.76 o -4 8 -17 54.28 44.23 4.66 o -3 8 -17 64.55 53.82 5.02 o -2 8 -17 27.25 22.66 3.91 o 0 1 -16 77.33 72.78 2.90 o -1 2 -16 520.43 438.49 13.08 o 0 2 -16 188.58 180.51 4.78 o -2 3 -16 496.70 445.61 11.28 o -1 3 -16 62.12 70.60 3.42 o 0 3 -16 103.43 117.19 4.04 o -3 4 -16 21.43 48.02 2.66 o -2 4 -16 20.19 23.52 2.37 o -1 4 -16 513.47 581.77 15.22 o 0 4 -16 251.34 259.33 7.12 o -4 5 -16 43.05 48.07 4.53 o -3 5 -16 490.80 485.10 13.87 o -2 5 -16 37.59 73.88 9.94 o -1 5 -16 358.66 348.13 10.24 o 0 5 -16 281.41 252.09 9.70 o -5 6 -16 56.94 48.68 3.44 o -4 6 -16 121.24 115.63 5.85 o -3 6 -16 90.08 113.01 14.03 o -2 6 -16 38.04 49.76 4.64 o -1 6 -16 139.13 136.46 6.90 o 0 6 -16 79.77 109.30 6.82 o -6 7 -16 80.28 76.77 5.04 o -5 7 -16 59.73 54.16 4.01 o -4 7 -16 106.38 106.80 5.53 o -3 7 -16 67.29 69.26 7.51 o -2 7 -16 43.00 60.56 4.70 o -1 7 -16 49.71 48.81 5.87 o 0 7 -16 34.18 31.62 4.31 o -7 8 -16 1.47 5.74 2.99 o -6 8 -16 44.18 48.59 8.75 o -5 8 -16 70.94 74.41 5.69 o -4 8 -16 21.10 23.02 3.33 o -3 8 -16 68.80 67.54 6.82 o -2 8 -16 64.24 65.58 5.76 o -1 8 -16 12.68 6.80 2.68 o 0 1 -15 352.01 400.51 9.79 o -1 2 -15 146.83 105.97 3.28 o 0 2 -15 355.99 384.57 8.47 o -2 3 -15 46.99 55.31 2.66 o -1 3 -15 60.32 39.09 2.86 o 0 3 -15 23.95 27.72 3.29 o -3 4 -15 285.16 269.43 7.12 o -2 4 -15 15.22 20.45 2.12 o -1 4 -15 66.65 61.84 5.18 o 0 4 -15 348.36 265.31 7.06 o -4 5 -15 444.52 434.45 13.85 o -3 5 -15 38.40 33.62 3.19 o -2 5 -15 1441.72 1457.96 32.81 o -1 5 -15 213.53 219.91 7.43 o 0 5 -15 136.50 133.62 5.75 o -5 6 -15 82.44 77.25 4.81 o -4 6 -15 147.35 140.07 5.94 o -3 6 -15 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13.40 o 0 8 -12 144.23 144.53 8.25 o -8 9 -12 9.42 11.87 2.60 o -7 9 -12 35.02 32.81 3.19 o -6 9 -12 21.08 17.83 2.34 o -5 9 -12 180.45 180.43 9.05 o -4 9 -12 14.43 18.79 3.08 o -3 9 -12 3.89 7.53 2.56 o -2 9 -12 12.13 17.63 2.94 o -1 9 -12 37.66 30.69 3.50 o 0 1 -11 1144.52 1189.77 20.77 o -1 2 -11 36.15 28.88 1.57 o 0 2 -11 822.98 849.46 11.91 o -2 3 -11 506.11 468.12 9.44 o -1 3 -11 1447.63 1584.54 24.33 o 0 3 -11 51.45 46.31 1.90 o -3 4 -11 583.82 613.30 17.75 o -2 4 -11 26.79 37.17 1.85 o -1 4 -11 754.50 805.64 14.41 o 0 4 -11 96.90 95.07 3.99 o -4 5 -11 504.82 553.40 13.01 o -3 5 -11 939.93 870.81 18.62 o -2 5 -11 141.15 133.42 3.06 o -1 5 -11 7.74 7.01 1.33 o 0 5 -11 230.32 228.78 8.57 o -5 6 -11 448.82 421.21 11.51 o -4 6 -11 45.79 71.90 5.65 o -3 6 -11 75.91 71.59 3.51 o -2 6 -11 250.51 251.18 5.62 o -1 6 -11 395.59 363.92 9.99 o 0 6 -11 68.38 72.89 3.87 o -6 7 -11 243.83 260.60 8.59 o -5 7 -11 218.62 236.45 8.41 o -4 7 -11 72.95 107.49 4.96 o -3 7 -11 23.01 30.01 2.45 o -2 7 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3.45 1.59 o -1 2 22 95.63 96.67 4.78 o 0 2 22 150.60 154.25 6.54 o -2 3 22 115.89 107.89 5.41 o -1 3 22 14.77 15.15 3.88 o 0 3 22 71.40 54.22 3.98 o -3 4 22 12.55 9.93 2.85 o -2 4 22 13.74 23.08 2.66 o -1 4 22 127.56 114.96 6.64 o 0 4 22 87.46 76.00 5.01 o -4 5 22 2.36 6.77 2.94 o -3 5 22 135.98 131.73 7.62 o -2 5 22 18.30 19.22 3.86 o -1 5 22 61.02 37.02 3.98 o 0 5 22 37.85 38.10 4.31 o -3 6 22 30.89 28.18 3.77 o 0 1 23 65.49 56.89 3.56 o -1 2 23 20.41 19.14 2.48 o 0 2 23 30.88 33.02 2.99 o -2 3 23 8.98 5.50 1.84 o -1 3 23 51.60 51.54 3.83 o 0 3 23 94.48 110.31 5.78 o -3 4 23 6.03 9.58 2.41 o -2 4 23 19.68 33.15 4.41 o -1 4 23 68.09 55.21 5.01 o 0 4 23 18.18 18.07 2.93 o -4 5 23 33.69 24.76 4.12 o -3 5 23 55.90 58.87 6.14 o -2 5 23 1.71 6.69 3.62 o -1 5 23 17.82 15.72 3.54 o 0 0 24 1390.80 1384.90 124.86 o 0 1 24 18.72 13.35 2.91 o -1 2 24 69.87 71.32 4.67 o 0 2 24 10.26 8.20 1.98 o -2 3 24 21.05 26.64 4.13 o -1 3 24 90.79 90.64 5.78 o 0 3 24 9.40 7.84 2.43 o -3 4 24 165.92 148.13 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