#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/44/2014441.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_2014441_Fobs loop_ _publ_author_name 'Jones, Peter G.' 'Lozano, Virginia' _publ_section_title ; Secondary interactions in 3-bromopyridinium tribromoacetate ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o876 _journal_page_last o878 _journal_volume 60 _journal_year 2004 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 96.520 _cell_angle_beta 95.900 _cell_angle_gamma 103.883 _cell_length_a 6.2478 _cell_length_b 12.6754 _cell_length_c 15.4525 _exptl_crystal_F_000 840.00 _reflns_d_resolution_high 0.7101 _[local]_cod_data_source_file bm1583Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' metabr3 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 413.61 _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 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508.05 125.79 o 6 8 0 290.63 378.14 114.69 o -8 9 0 85.54 134.60 230.18 o -7 9 0 228.94 234.61 100.92 o -6 9 0 347.33 408.51 72.69 o -5 9 0 41.95 20.76 48.18 o -4 9 0 34.81 29.97 41.49 o -3 9 0 802.75 895.97 65.70 o -2 9 0 1532.05 1675.39 75.51 o -1 9 0 32.68 35.26 36.26 o 0 9 0 542.99 681.53 62.44 o 1 9 0 100.53 103.93 43.41 o 2 9 0 1987.09 1930.48 93.68 o 3 9 0 3063.95 3355.38 174.80 o 4 9 0 113.11 75.55 94.21 o 5 9 0 59.01 48.77 109.99 o 6 9 0 60.75 -67.34 110.54 o -8 10 0 3135.14 3373.04 396.76 o -7 10 0 2415.47 2514.21 179.22 o -6 10 0 2.63 -53.32 56.58 o -5 10 0 17691.14 17148.28 241.77 o -4 10 0 7052.64 6709.49 141.66 o -3 10 0 2176.23 2220.39 87.56 o -2 10 0 1914.54 1876.88 78.20 o -1 10 0 2128.67 2147.40 123.70 o 0 10 0 19659.28 20494.06 997.70 o 1 10 0 487.54 551.48 78.61 o 2 10 0 27.53 33.14 76.17 o 3 10 0 446.50 330.65 98.74 o 4 10 0 1825.84 1864.05 165.99 o 5 10 0 1920.34 1567.61 177.83 o -8 11 0 60.90 -32.35 250.52 o -7 11 0 27.96 67.87 101.90 o -6 11 0 89.53 63.47 63.95 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