Acta Crystallographica Section E Crystallographic Communications · 2016 · 16 citations · 23 references
Natural SciencesChemistryComputational ChemistryCrystal StructureInorganic ChemistryCoordination ChemistryCrystal ChemistryCrystallographyStructure DeterminationX-ray CrystallographyX-ray DiffractionCarboxylate AnionsCoordination Geometry DeterminationCoordination PolyhedraCrystal Structure DeterminationCrystal Structure RefinementPowder DiffractionPowder Diffraction AnalysisPowder X-ray Diffraction
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).
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