Abstract
The crystal structure of tribarium dicitrate penta-hydrate, [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 carboxyl-ate oxygen atoms, but there are also water⋯water hydrogen bonds. Both of the citrate hydroxyl groups form intra-molecular O-H⋯O hydrogen bonds to terminal carboxyl groups.
Highlights
The crystal structure of tribarium dicitrate pentahydrate, [Ba3(C6H5O7)2(H2O)4]ÁH2O, has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional techniques
All of the active hydrogen atoms act as donors in O— HÁ Á ÁO hydrogen bonds
Ba19 is coordinated to one water molecule, eight carboxylate oxygen atoms and one hydroxyl group
Summary
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 (Fig. 1). The O13—C5—O14 bond angle of 122.1 is flagged as unusual [average = 123.8 (4), Z-score = 3.3]. Ba19 is coordinated to one water molecule, eight carboxylate oxygen atoms and one hydroxyl group. Ba20 is coordinated to three water molecules and six carboxylate oxygen atoms. Ba39 is coordinated to one water molecule, seven carboxylate oxygen atoms and two hydroxyl groups. Citrate anion 1 triply chelates to Ba19 through the terminal carboxylate atom O13, the central carboxylate O16 and the hydroxyl group O17. It doubly chelates to another Ba19 cation through the terminal carboxylate O11 and the central carboxylate O16. Citrate 2 chelates to Ba39 through the terminal carboxylate O33 and the hydroxyl group O37. The terminal carboxylate O33/O34 chelates to Ba39, the terminal carboxylate O31/O32 chelates to Ba20 and the central carboxylate O35/O36 chelates to another Ba20 cation
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