#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:28:35 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181052 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/32/2213296.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_2213296_Fobs loop_ _publ_author_name 'Siero\'n, Les\/law' _publ_section_title ; Benzotriazolium perchlorate monohydrate ; _journal_coeditor_code FB2047 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2089 _journal_page_last o2090 _journal_volume 63 _journal_year 2007 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 74.023 _cell_angle_beta 74.335 _cell_angle_gamma 87.246 _cell_length_a 7.4227 _cell_length_b 8.0524 _cell_length_c 8.8973 _exptl_crystal_F_000 244.00 _reflns_d_resolution_high 0.8107 _cod_data_source_file fb2047Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title fb2047 _shelx_refln_list_code 4 _shelx_f_calc_maximum 100.00 _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' 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 2212.55 2244.65 41.19 o 3 0 0 43.18 54.76 1.49 o 4 0 0 363.45 355.43 1.10 o 5 0 0 117.42 117.12 1.22 o 6 0 0 154.19 159.36 2.31 o 7 0 0 0.03 0.20 0.13 o 8 0 0 0.04 0.29 0.14 o -8 1 0 1.73 1.59 0.18 o -7 1 0 39.11 41.60 1.27 o -6 1 0 8.97 8.55 0.29 o -5 1 0 87.20 93.96 0.52 o -4 1 0 39.93 35.00 0.65 o -3 1 0 210.29 214.29 1.76 o -2 1 0 1564.64 1577.22 8.65 o -1 1 0 3515.79 3189.40 111.34 o 1 1 0 1489.77 1545.57 35.19 o 2 1 0 340.03 334.82 0.82 o 3 1 0 154.34 169.51 1.23 o 4 1 0 16.10 19.80 0.30 o 5 1 0 20.51 19.97 0.27 o 6 1 0 5.70 6.13 0.29 o 7 1 0 0.21 0.23 0.11 o 8 1 0 17.00 17.86 0.54 o -8 2 0 22.94 24.57 0.60 o -7 2 0 13.19 11.91 0.37 o -6 2 0 90.63 94.24 0.81 o -5 2 0 233.81 240.69 2.74 o -4 2 0 93.64 93.31 1.39 o -3 2 0 282.26 276.37 2.80 o -2 2 0 683.82 661.27 1.94 o -1 2 0 450.27 435.56 2.27 o 0 2 0 2952.58 2597.17 10.96 o 1 2 0 933.54 912.01 6.47 o 2 2 0 0.87 0.90 0.17 o 3 2 0 10.11 9.56 0.42 o 4 2 0 4.10 4.66 0.17 o 5 2 0 1.04 0.71 0.11 o 6 2 0 3.38 2.68 0.34 o 7 2 0 46.39 47.73 1.04 o 8 2 0 25.88 25.91 0.90 o -8 3 0 36.43 41.27 1.04 o -7 3 0 4.57 4.94 0.42 o -6 3 0 68.74 72.02 0.74 o -5 3 0 8.02 9.11 0.22 o -4 3 0 910.85 949.78 2.14 o -3 3 0 150.66 158.65 2.20 o -2 3 0 176.80 198.93 3.43 o -1 3 0 12.10 16.83 0.26 o 0 3 0 1223.05 1215.89 2.23 o 1 3 0 339.68 346.73 3.29 o 2 3 0 99.89 89.41 1.14 o 3 3 0 165.20 180.00 1.85 o 4 3 0 4.45 4.90 0.44 o 5 3 0 0.26 0.23 0.09 o 6 3 0 41.27 46.90 0.98 o 7 3 0 58.10 62.32 1.26 o 8 3 0 12.99 12.54 0.69 o -8 4 0 0.17 0.41 0.25 o -7 4 0 2.98 3.21 0.37 o -6 4 0 0.36 0.76 0.25 o -5 4 0 71.74 73.82 1.18 o -4 4 0 15.45 12.50 0.27 o -3 4 0 0.18 0.18 0.06 o -2 4 0 49.56 41.17 0.71 o -1 4 0 113.77 119.01 1.72 o 0 4 0 50.47 60.52 1.04 o 1 4 0 314.99 322.00 2.33 o 2 4 0 575.74 588.71 2.37 o 3 4 0 143.78 157.05 1.32 o 4 4 0 69.40 66.27 0.63 o 5 4 0 5.91 6.53 0.50 o 6 4 0 13.16 13.04 0.58 o 7 4 0 36.19 33.89 1.00 o -7 5 0 0.91 0.75 0.24 o -6 5 0 19.33 21.50 0.73 o -5 5 0 85.36 89.69 0.98 o -4 5 0 13.22 13.43 0.26 o -3 5 0 36.61 35.83 0.60 o -2 5 0 52.82 56.84 1.16 o -1 5 0 15.83 14.08 0.39 o 0 5 0 176.44 182.95 1.99 o 1 5 0 151.80 132.97 1.34 o 2 5 0 2.47 2.79 0.15 o 3 5 0 191.53 185.18 1.95 o 4 5 0 39.67 41.61 0.86 o 5 5 0 6.82 4.27 0.27 o 6 5 0 0.77 1.18 0.22 o 7 5 0 2.59 2.92 0.29 o -7 6 0 12.57 13.19 0.62 o -6 6 0 12.34 12.04 0.57 o -5 6 0 4.63 3.53 0.19 o -4 6 0 92.20 89.69 1.90 o -3 6 0 156.45 157.57 1.84 o -2 6 0 108.18 104.15 3.94 o -1 6 0 394.55 403.91 5.27 o 0 6 0 5.63 5.09 0.19 o 1 6 0 35.15 38.60 0.45 o 2 6 0 256.30 261.13 1.59 o 3 6 0 67.00 71.34 0.87 o 4 6 0 46.31 38.95 0.58 o 5 6 0 1.40 0.87 0.17 o 6 6 0 4.91 3.97 0.30 o -6 7 0 5.53 5.17 0.43 o -5 7 0 14.12 15.39 0.36 o -4 7 0 11.45 10.32 0.30 o -3 7 0 71.67 72.82 0.63 o -2 7 0 44.11 42.55 1.32 o -1 7 0 111.87 112.42 0.67 o 0 7 0 6.87 6.94 0.21 o 1 7 0 17.23 18.95 0.69 o 2 7 0 44.45 49.82 0.77 o 3 7 0 37.15 33.52 1.31 o 4 7 0 1.71 1.40 0.17 o 5 7 0 0.00 0.20 0.13 o -5 8 0 2.25 1.88 0.29 o -4 8 0 9.12 7.32 0.36 o -3 8 0 33.93 34.70 0.66 o -2 8 0 0.06 0.33 0.11 o -1 8 0 41.49 41.09 0.94 o 0 8 0 15.38 16.62 0.39 o 1 8 0 1.66 2.50 0.24 o 2 8 0 1.97 1.76 0.23 o 3 8 0 16.95 18.36 0.65 o 4 8 0 7.08 6.04 0.48 o -3 9 0 0.13 0.33 0.18 o -2 9 0 18.51 17.52 0.52 o -1 9 0 1.28 2.42 0.21 o 0 9 0 0.04 0.08 0.12 o 1 9 0 1.08 0.88 0.14 o 2 9 0 23.59 26.23 2.03 o -1 -9 1 0.04 0.24 0.17 o 0 -9 1 0.01 0.14 0.13 o 1 -9 1 14.12 13.77 0.58 o 2 -9 1 2.77 2.31 0.19 o -3 -8 1 3.76 2.31 0.23 o -2 -8 1 0.24 0.33 0.17 o -1 -8 1 2.47 2.23 0.19 o 0 -8 1 45.77 46.14 1.87 o 1 -8 1 3.67 3.32 0.22 o 2 -8 1 3.82 3.68 0.59 o 3 -8 1 4.42 4.73 0.23 o 4 -8 1 5.80 6.56 0.34 o -5 -7 1 12.31 10.95 0.97 o -4 -7 1 37.83 32.47 0.65 o 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5.63 0.53 o -6 -4 1 78.62 82.40 1.32 o -5 -4 1 21.18 19.23 1.52 o -4 -4 1 3.84 4.51 0.28 o -3 -4 1 193.23 204.71 1.20 o -2 -4 1 268.05 252.90 1.22 o -1 -4 1 6.34 11.61 0.58 o 0 -4 1 30.59 27.49 0.32 o 1 -4 1 139.52 148.06 2.26 o 2 -4 1 7.64 9.41 0.33 o 3 -4 1 8.38 9.62 0.27 o 4 -4 1 159.58 161.57 1.11 o 5 -4 1 46.30 43.42 0.57 o 6 -4 1 0.81 0.50 0.11 o 7 -4 1 11.29 14.28 0.68 o 8 -4 1 23.31 24.72 0.85 o -7 -3 1 1.57 1.29 0.22 o -6 -3 1 6.97 5.58 0.42 o -5 -3 1 31.73 30.52 0.54 o -4 -3 1 245.20 244.95 5.79 o -3 -3 1 11.98 10.88 0.27 o -2 -3 1 5.59 4.46 0.12 o -1 -3 1 316.97 378.81 2.58 o 0 -3 1 168.63 168.20 0.88 o 1 -3 1 31.10 31.76 0.64 o 2 -3 1 42.42 49.44 0.88 o 3 -3 1 122.55 118.64 1.99 o 4 -3 1 80.60 77.55 0.97 o 5 -3 1 37.37 43.17 0.55 o 6 -3 1 20.17 22.09 1.11 o 7 -3 1 31.85 33.54 0.83 o 8 -3 1 0.19 0.29 0.15 o -8 -2 1 14.01 16.34 0.72 o -7 -2 1 23.90 24.34 0.81 o -6 -2 1 0.49 0.63 0.25 o -5 -2 1 75.27 76.46 1.06 o -4 -2 1 18.22 22.25 0.46 o -3 -2 1 31.60 34.97 0.47 o -2 -2 1 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