#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/93/2229389.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_2229389_Fobs loop_ _publ_author_name 'Mi, Jin-Ling' 'Chen, Le' 'He, Ming-Yang' _publ_section_title ; 5-Fluoroisophthalic acid ; _journal_coeditor_code GO2002 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o590 _journal_volume 67 _journal_year 2011 _space_group_IT_number 11 _symmetry_space_group_name_Hall '-P 2yb' _symmetry_space_group_name_H-M 'P 1 21/m 1' _cell_angle_alpha 90.000 _cell_angle_beta 91.871 _cell_angle_gamma 90.000 _cell_length_a 3.7736 _cell_length_b 16.2922 _cell_length_c 6.2753 _exptl_crystal_F_000 188.00 _reflns_d_resolution_high 0.8258 _[local]_cod_data_source_file go2002Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 100513D in P2(1)/m' _shelx_refln_list_code 4 _shelx_f_calc_maximum 41.22 _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+1/2, -z' '-x, -y, -z' 'x, -y-1/2, 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 1 0 0 446.50 470.13 7.71 o 2 0 0 0.75 1.03 0.20 o 3 0 0 16.48 15.97 0.88 o 4 0 0 12.81 10.73 0.87 o 1 1 0 1699.45 1632.10 16.93 o 2 1 0 56.00 54.82 0.78 o 3 1 0 0.05 -0.09 0.09 o 4 1 0 5.95 5.32 0.72 o 0 2 0 374.58 353.41 4.77 o 1 2 0 1132.45 1065.29 12.22 o 2 2 0 35.25 32.88 0.52 o 3 2 0 0.00 0.00 0.08 o 4 2 0 5.30 5.33 0.49 o 1 3 0 155.49 144.79 1.58 o 2 3 0 2.36 2.34 0.14 o 3 3 0 0.05 0.04 0.17 o 4 3 0 0.00 -0.22 0.14 o 0 4 0 31.82 27.51 0.54 o 1 4 0 648.91 643.29 14.97 o 2 4 0 28.54 29.35 0.46 o 3 4 0 22.00 21.69 0.47 o 4 4 0 0.07 -0.20 0.15 o 1 5 0 4.67 3.80 0.15 o 2 5 0 157.26 156.77 1.79 o 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