Crystal structure of pentasodium hydrogen dicitrate from synchrotron X-ray powder diffraction data and DFT comparison

Acta Crystallographica Section E: Crystallographic Communications. 2017;73(2):286-290 DOI 10.1107/S2056989017001256

 

Journal Homepage

Journal Title: Acta Crystallographica Section E: Crystallographic Communications

ISSN: 2056-9890 (Online)

Publisher: International Union of Crystallography

LCC Subject Category: Science: Chemistry

Country of publisher: United Kingdom

Language of fulltext: English

Full-text formats available: PDF, HTML

 

AUTHORS

Alagappa Rammohan (Atlantic International University, Honolulu HI, USA)
James A. Kaduk (Illinois Institute of Technology, Chicago IL, USA)

EDITORIAL INFORMATION

Blind peer review

Editorial Board

Instructions for authors

Time From Submission to Publication: 3 weeks

 

Abstract | Full Text

The crystal structure of pentasodium hydrogen dicitrate, Na5H(C6H5O7)2, has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional techniques. Each of the two independent citrate anions is joined into a dimer by very strong centrosymmetric O—H...O hydrogen bonds, with O...O distances of 2.419 and 2.409 Å. Four octahedrally coordinated Na+ ions share edges to form open layers parallel to the ab plane. A fifth Na+ ion in trigonal–bipyramidal coordination shares faces with NaO6 octahedra on both sides of these layers.