#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/52/2235296.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_2235296_Fobs loop_ _publ_author_name 'Liu, Ming-Liang' _publ_section_title ; Bis(2-trifluoromethyl-1H-benzimidazol-3-ium) tetrachloridomercurate dihydrate ; _journal_coeditor_code XU5519 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m716 _journal_volume 68 _journal_year 2012 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 79.400 _cell_angle_beta 75.790 _cell_angle_gamma 67.740 _cell_length_a 9.2485 _cell_length_b 10.0290 _cell_length_c 14.7540 _exptl_crystal_F_000 716.00 _reflns_d_resolution_high 0.7700 _[local]_cod_data_source_file xu5519Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' q New: P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 284.12 _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 4032.10 4348.23 99.33 o 3 0 0 2071.34 2224.94 49.00 o 4 0 0 13035.79 13479.66 649.15 o 5 0 0 6816.19 6570.89 210.29 o 6 0 0 1091.24 1170.64 72.05 o 7 0 0 30.87 91.98 45.71 o 8 0 0 747.39 961.59 105.84 o 9 0 0 175.06 143.85 53.60 o 10 0 0 29.23 3.86 34.60 o -10 1 0 14.97 20.62 37.38 o -9 1 0 40.27 95.54 42.80 o -8 1 0 605.00 674.55 73.57 o -7 1 0 1306.78 1085.78 76.58 o -6 1 0 720.03 663.52 38.98 o -5 1 0 19.54 40.57 17.09 o -4 1 0 3628.79 3437.88 150.21 o -3 1 0 26315.10 23144.45 1074.37 o -2 1 0 12684.45 9417.04 1117.74 o -1 1 0 158.44 176.46 9.24 o 2 1 0 27663.40 24521.19 263.40 o 3 1 0 2418.32 2469.96 34.78 o 4 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113.24 o 8 10 0 66.42 77.62 49.67 o 9 10 0 204.99 277.43 70.14 o -2 11 0 9.99 -41.01 59.17 o -1 11 0 50.11 70.63 44.46 o 0 11 0 125.20 94.23 42.26 o 1 11 0 59.52 22.16 32.37 o 2 11 0 2.57 38.20 32.10 o 3 11 0 162.43 186.30 30.63 o 4 11 0 653.14 685.44 91.99 o 5 11 0 136.65 151.26 39.84 o 6 11 0 44.66 -5.97 24.60 o 7 11 0 233.02 205.56 110.18 o 8 11 0 508.90 484.48 97.33 o 9 11 0 222.89 215.94 74.58 o 1 12 0 231.97 229.75 92.64 o 2 12 0 98.60 104.58 44.42 o 3 12 0 2.41 -0.01 32.45 o 4 12 0 218.00 315.72 52.85 o 5 12 0 602.60 562.55 112.33 o 6 12 0 248.76 260.04 57.60 o 7 12 0 21.30 190.14 91.41 o -7 -12 1 469.66 377.28 108.96 o -6 -12 1 198.68 306.88 75.09 o -5 -12 1 9.72 -25.75 26.76 o -4 -12 1 361.82 416.69 62.07 o -3 -12 1 319.08 416.23 68.55 o -2 -12 1 167.33 143.25 73.46 o -1 -12 1 27.07 -7.68 39.15 o -8 -11 1 1.74 34.77 42.32 o -7 -11 1 425.09 450.82 71.61 o -6 -11 1 483.51 475.44 112.73 o -5 -11 1 545.39 573.14 81.19 o -4 -11 1 214.62 239.73 40.33 o -3 -11 1 115.53 129.33 42.03 o 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