#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:35:02 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181177 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/56/2225658.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_2225658_Fobs loop_ _publ_author_name 'Dan, Wenyan' 'Di, Youying' 'He, Donghua' 'Yang, Weiwei' 'Kong, Yuxia' _publ_section_title ; n-Dodecylammonium bromide monohydrate ; _journal_coeditor_code LX2141 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o910 _journal_volume 66 _journal_year 2010 _space_group_IT_number 9 _symmetry_space_group_name_Hall 'C -2yc' _symmetry_space_group_name_H-M 'C 1 c 1' _cell_angle_alpha 90.000 _cell_angle_beta 105.798 _cell_angle_gamma 90.000 _cell_length_a 4.7921 _cell_length_b 42.8102 _cell_length_c 7.8573 _exptl_crystal_F_000 608.00 _reflns_d_resolution_high 0.7829 _cod_data_source_file lx2141Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 091105A IN CC' _shelx_refln_list_code 4 _shelx_f_calc_maximum 197.84 _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+1/2' 'x+1/2, y+1/2, z' 'x+1/2, -y+1/2, z+1/2' 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 -3 1 -6 231.39 199.32 68.79 o -3 3 -6 220.24 121.99 89.51 o -3 5 -6 159.52 229.72 104.56 o -2 6 -6 191.88 247.14 118.82 o -3 7 -6 61.36 25.35 97.43 o -2 8 -6 71.27 118.82 116.44 o -3 9 -6 5.50 45.15 83.17 o -2 10 -6 3.31 -38.02 81.59 o -3 11 -6 13.76 11.88 113.27 o -2 12 -6 19.65 35.65 83.17 o -3 13 -6 79.19 91.09 91.09 o -2 14 -6 129.21 106.94 125.16 o -3 15 -6 80.18 19.01 118.82 o -2 16 -6 257.14 229.72 104.56 o -3 17 -6 241.26 159.22 99.81 o -2 18 -6 301.96 430.13 141.00 o -3 19 -6 106.46 82.38 119.61 o -2 20 -6 275.27 153.67 101.39 o -3 21 -6 183.27 73.67 123.57 o -2 22 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