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Crystal structure of anhydrous tripotassium citrate from laboratory X-ray powder diffraction data and DFT comparison.

ABSTRACT: The crystal structure of anhydrous tripotassium citrate, [K3(C6H5O7)] n , has been solved and refined using laboratory X-ray powder diffraction data, and optimized using density functional techniques. The three unique potassium cations are 6-, 8-, and 6-coordinate (all irregular). The [KO n ] coordination polyhedra share edges and corners to form a three-dimensional framework, with channels running parallel to the c axis. The only hydrogen bond is an intra-molecular one involving the hy-droxy group and the central carboxyl-ate group, with graph-set motif S(5).

SUBMITTER: Rammohan A 

PROVIDER: S-EPMC4971862 | biostudies-other | 2016 Aug

REPOSITORIES: biostudies-other

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Crystal structure of anhydrous tripotassium citrate from laboratory X-ray powder diffraction data and DFT comparison.

Rammohan Alagappa A   Kaduk James A JA  

Acta crystallographica. Section E, Crystallographic communications 20160719 Pt 8

The crystal structure of anhydrous tripotassium citrate, [K3(C6H5O7)] n , has been solved and refined using laboratory X-ray powder diffraction data, and optimized using density functional techniques. The three unique potassium cations are 6-, 8-, and 6-coordinate (all irregular). The [KO n ] coordination polyhedra share edges and corners to form a three-dimensional framework, with channels running parallel to the c axis. The only hydrogen bond is an intra-molecular one involving the hy-droxy gr  ...[more]