Acta Crystallographica Section E: Crystallographic Communications (Aug 2016)
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 [KOn] 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 intramolecular one involving the hydroxy group and the central carboxylate group, with graph-set motif S(5).
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