Lithium dipotassium citrate monohydrate, LiK2C6H5O7(H2O)

The crystal structure of dilithium potassium citrate monohydrate, Li+center dot 2K(+)center dot C6H5O73-center dot H2O or LiK2C6H5O7 center dot 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 intramolecular O-H center dot center dot center dot O hydrogen bond occurs between the hydroxyl group and the central carboxylate group of the citrate anion as well as a charge-assisted intermolecular O-H center dot center dot center dot O link between the water molecule and the terminal carboxylate group. There is also a weak C-H center dot center dot center dot O hydrogen bond.