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#$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 $
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#
# 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 & \