title: Crystal structure of dirubidium hydrogen citrate from laboratory X-ray powder diffraction data and DFT comparison.
abstract: The crystal structure of dirubidium hydrogen citrate, 2Rb+·HC6H5O72-, has been solved and refined using laboratory X-ray powder diffraction data, and optimized using density functional techniques. The un-ionized carb-oxy-lic acid group forms helical chains of very strong hydrogen bonds (O⋯O ∼ 2.42 Å) along thebaxis. The hy-droxy group participates in a chain of intra- and inter-molecular hydrogen bonds along thecaxis. These hydrogen bonds result in corrugated hydrogen-bonded layers in thebcplane. The Rb+cations are six-coordinate, and share edges and corners to form layers in theabplane. The inter-layer contacts are composed of the hydro-phobic methyl-ene groups.
authors.affiliation: Atlantic International University, Honolulu, HI, USA.
authors.forename: Alagappa
authors.initials: A
authors.lastname: Rammohan
authors.affiliation: Illinois Institute of Technology, Chicago, IL, USA.
authors.forename: James A
authors.initials: JA
authors.lastname: Kaduk
keywords: citrate; crystal structure; density functional theory; powder diffraction; rubidium