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Lithium dipotassium citrate monohydrate, LiK₂C₆H₅O₇(H₂O).

ABSTRACT: The crystal structure of dilithium potassium citrate monohydrate, Li⁺·2K⁺·C₆H₅O₇ ^3-·H₂O or LiK₂C₆H₅O₇·H₂O, has been solved by direct methods and refined against laboratory X-ray powder diffraction data, and optimized using density functional techniques. The complete citrate trianion is generated by a crystallographic mirror plane, with two C and three O atoms lying on the reflecting plane, and chelates to three different K cations. The KO₈ and LiO₄ coordination polyhedra share edges and corners to form layers lying parallel to the ac plane. An intra-molecular O-H⋯O hydrogen bond occurs between the hydroxyl group and the central carboxyl-ate group of the citrate anion as well as a charge-assisted inter-molecular O-H⋯O link between the water mol-ecule and the terminal carboxyl-ate group. There is also a weak C-H⋯O hydrogen bond.

SUBMITTER: Cigler AJ

PROVIDER: S-EPMC8100261 | biostudies-literature | 2021 May

REPOSITORIES: biostudies-literature

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Lithium dipotassium citrate monohydrate, LiK2C6H5O7(H2O).

Cigler Andrew J AJ Kaduk James A JA

Acta crystallographica. Section E, Crystallographic communications 20210409 Pt 5

The crystal structure of dilithium potassium citrate monohydrate, Li+·2K+·C6H5O7 3-·H2O or LiK2C6H5O7·H2O, has been solved by direct methods and refined against laboratory X-ray powder diffraction data, and optimized using density functional techniques. The complete citrate trianion is generated by a crystallographic mirror plane, with two C and three O atoms lying ...[more]

PMID: 34026253

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