title: Crystal structure of trirubidium citrate from laboratory X-ray powder diffraction data and DFT comparison.
abstract: The crystal structure of trirubidium citrate, 3Rb+·C6H5O73-, has been solved and refined using laboratory X-ray powder diffraction data, and optimized using density functional techniques. The two independent Rb+cations are seven- and eight-coordinate, with bond-valence sums of 0.99 and 0.92 valence units. The coordination polyhedra share edges and corners to form a three-dimensional framework. The only hydrogen bond is an intra-molecular one between the hy-droxy group and the central carboxyl-ate, with graph setS(5). The hydro-phobic methyl-ene groups lie in pockets in the framework.
authors.affiliation: Atlantic International University, Honolulu HI, USA.
authors.forename: Alagappa
authors.identifier: https://orcid.org/0000-0001-8113-2539
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