Acta Crystallographica Section E: Crystallographic Communications (Aug 2016)

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

  • Alagappa Rammohan,
  • James A. Kaduk

DOI
https://doi.org/10.1107/S2056989016011506
Journal volume & issue
Vol. 72, no. 8
pp. 1159 – 1162

Abstract

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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).

Keywords