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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 |

REPOSITORIES: biostudies-literature

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Project description:The crystal structure of sodium rubidium hydrogen citrate, NaRbHC6H5O7 or [NaRb(C6H6O7)] n , has been solved and refined using laboratory powder X-ray diffraction data, and optimized using density functional techniques. This compound is isostructural to NaKHC6H5O7. The Na atom is six-coordinate, with a bond-valence sum of 1.16. The Rb atom is eight-coordinate, with a bond-valence sum of 1.17. The distorted [NaO6] octa-hedra share edges to form chains along the a-axis direction. The irregular [RbO8] coordination polyhedra share edges with the [NaO6] octa-hedra on either side of the chain, and share corners with other Rb atoms, resulting in triple chains along the a-axis direction. The most prominent feature of the structure is the chain along [111] of very short, very strong hydrogen bonds; the O?O distances are 2.426 and 2.398?Å. The Mulliken overlap populations in these hydrogen bonds are 0.140 and 0.143 electrons, which correspond to hydrogen-bond energies of about 20.3?kcal?mol-1. The crystal structure of sodium caesium hydrogen citrate, NaCsHC6H5O7 or [NaCs(C6H6O7)] n , has also been solved and refined using laboratory powder X-ray diffraction data, and optimized using density functional techniques. The Na atom is six-coordinate, with a bond-valence sum of 1.15. The Cs atom is eight-coordinate, with a bond-valence sum of 0.97. The distorted trigonal-prismatic [NaO6] coordination polyhedra share edges to form zigzag chains along the b-axis direction. The irregular [CsO8] coordination polyhedra share edges with the [NaO6] polyhedra to form layers parallel to the (101) plane, unlike the isolated chains in NaKHC6H5O7 and NaRbHC6H5O7. A prominent feature of the structure is the chain along [100] of very short, very strong O-H?O hydrogen bonds; the refined O?O distances are 2.398 and 2.159?Å, and the optimized distances are 2.398 and 2.347?Å. The Mulliken overlap populations in these hydrogen bonds are 0.143 and 0.133 electrons, which correspond to hydrogen-bond energies about 20.3?kcal?mol-1.

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Lithium dipotassium citrate monohydrate, LiK₂C₆H₅O₇(H₂O).

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Lithium dipotassium citrate monohydrate, LiK₂C₆H₅O₇(H₂O).