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.
Highlights
A systematic study of the crystal structures of Group 1 citrate salts has been reported in Rammohan & Kaduk (2018)
We report the synthesis and structure of the title compound, LiK2C6H5O7(H2O), which represents a further extension to lithium dipotassium citrates
The citrate anion occurs in the trans,trans-conformation, which is one of the two low-energy conformations of an isolated citrate anion (Rammohan & Kaduk, 2018)
Summary
A systematic study of the crystal structures of Group 1 (alkali metal) citrate salts has been reported in Rammohan & Kaduk (2018). The study was extended to lithium hydrogen citrates in Cigler & Kaduk (2018), to sodium hydrogen citrates in Cigler & Kaduk (2019a), to sodium dirubidium citrates in Cigler & Kaduk (2019b) and to dilithium potassium citrate (Cigler & Kaduk, 2019c). We report the synthesis and structure of the title compound, LiK2C6H5O7(H2O), which represents a further extension to lithium dipotassium citrates
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