#------------------------------------------------------------------------------ #$Date: 2019-01-19 05:13:35 +0200 (Sat, 19 Jan 2019) $ #$Revision: 213223 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/24/28/2242822.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_2242822 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 '[Na Rb (C6 H6 O7)]' _chemical_formula_moiety 'C6 H6 Na O7 Rb' _chemical_formula_structural 'Na Rb H C6 H5 O7' _chemical_formula_sum 'C6 H6 Na O7 Rb' _chemical_formula_weight 298.57 _chemical_name_common 'Sodium rubidium hydrogen citrate' _chemical_name_systematic 'Poly[(\m-hydrogen citrato)rubidiumsodium]' _space_group_IT_number 2 _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _audit_creation_method 'from EXP file using GSAS2CIF' _cell_angle_alpha 74.798(3) _cell_angle_beta 76.756(3) _cell_angle_gamma 72.878(2) _cell_formula_units_Z 2 _cell_length_a 5.9864(2) _cell_length_b 8.4104(3) _cell_length_c 10.2903(3) _cell_measurement_temperature 300 _cell_volume 471.28(3) _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 & \