Tribarium dicitrate pentahydrate, [Ba3(C6H5O7)2(H2O)4]·H2O
2021
The crystal structure of tribarium dicitrate pentahydrate, [Ba3(C6H5O7)2(H2O)4]·H2O, has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional techniques. The BaO9 and BaO10 coordination polyhedra share edges and corners to form a three-dimensional network. All of the active hydrogen atoms act as donors in O—H⋯O hydrogen bonds. Most of the acceptors are carboxylate oxygen atoms, but there are also water⋯water hydrogen bonds. Both of the citrate hydroxyl groups form intramolecular O—H⋯O hydrogen bonds to terminal carboxyl groups.
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