#------------------------------------------------------------------------------ #$Date: 2019-01-19 05:13:35 +0200 (Sat, 19 Jan 2019) $ #$Revision: 213223 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/24/28/2242824.cif $ #------------------------------------------------------------------------------ # # 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_2242824 loop_ _publ_author_name 'Cigler, Andrew J.' 'Kaduk, James A.' _publ_section_title ; Sodium rubidium hydrogen citrate, NaRbHC~6~H~5~O~7~, and sodium caesium hydrogen citrate, NaCsHC~6~H~5~O~7~: crystal structures and DFT comparisons ; _journal_coeditor_code VN2138 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first 223 _journal_page_last 227 _journal_paper_doi 10.1107/S205698901900063X _journal_volume 75 _journal_year 2019 _chemical_formula_iupac '[Cs Na (C6 H6 O7)]' _chemical_formula_moiety C6H6CsNaO7 _chemical_formula_structural NaCsHC6H5O7 _chemical_formula_sum 'C6 H6 Cs Na O7' _chemical_formula_weight 346.00 _chemical_name_common 'Sodium caesium hydrogen citrate' _chemical_name_systematic 'Poly[(\m-hydrogen citrato)caesiumsodium]' _space_group_IT_number 5 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall 'I 2y' _symmetry_space_group_name_H-M 'I 1 2 1' _audit_creation_method 'from EXP file using GSAS2CIF' _cell_angle_alpha 90.0 _cell_angle_beta 97.014(4) _cell_angle_gamma 90.0 _cell_formula_units_Z 4 _cell_length_a 10.8913(5) _cell_length_b 5.5168(2) _cell_length_c 17.7908(8) _cell_measurement_temperature 300 _cell_volume 1060.96(8) _computing_data_collection ; DIFFRAC.Measurement (Bruker, 2009) ; _computing_molecular_graphics ; Mercury (Macrae et al., 2008), DIAMOND (Crystal Impact, 2015) ; _computing_publication_material ; publCIF (Westrip, 2010) ; _computing_structure_refinement ; GSAS (Larson & Von Dreele, 2004) ; _computing_structure_solution ; FOX (Favre-Nicolin & \