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Crystal structure of caesium di-hydrogen citrate from laboratory X-ray powder diffraction data and DFT comparison.

ABSTRACT: The crystal structure of caesium di-hydrogen citrate, Cs⁺·H₂C₆H₅O₇^-, has been solved and refined using laboratory X-ray powder diffraction data, and optimized using density functional techniques. The coordination polyhedra of the nine-coordinate Cs⁺ cations share edges to form chains along the a-axis. These chains are linked by corners along the c-axis. The un-ionized carb-oxy-lic acid groups form two different types of hydrogen bonds; one forms a helical chain along the c-axis, and the other is discrete. The hy-droxy group participates in both intra- and inter-molecular hydrogen bonds.

SUBMITTER: Rammohan A

PROVIDER: S-EPMC5290550 | biostudies-literature | 2017 Feb

REPOSITORIES: biostudies-literature

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Crystal structure of caesium di-hydrogen citrate from laboratory X-ray powder diffraction data and DFT comparison.

Rammohan Alagappa A Kaduk James A JA

Acta crystallographica. Section E, Crystallographic communications 20170110 Pt 2

The crystal structure of caesium di-hydrogen citrate, Cs+·H2C6H5O7-, has been solved and refined using laboratory X-ray powder diffraction data, and optimized using density functional techniques. The coordination polyhedra of the nine-coordinate Cs+ cations share edges to form chains along the a-axis. These chains are linked by corners along the c-axis. The un-ionized carb-oxy-lic acid groups form two diff ...[more]

PMID: 28217327

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