Abstract
The crystal structure of trirubidium citrate, 3Rb+·C6H5O73-, has been solved and refined using laboratory X-ray powder diffraction data, and optimized using density functional techniques. The two independent Rb+ cations are seven- and eight-coordinate, with bond-valence sums of 0.99 and 0.92 valence units. The coordination polyhedra share edges and corners to form a three-dimensional framework. The only hydrogen bond is an intra-molecular one between the hy-droxy group and the central carboxyl-ate, with graph set S(5). The hydro-phobic methyl-ene groups lie in pockets in the framework.
Highlights
The crystal structure of trirubidium citrate, 3Rb+C6H5O73, has been solved and refined using laboratory X-ray powder diffraction data, and optimized using density functional techniques
The hydrophobic methylene groups lie in pockets in the framework
The atoms are represented by 50% probability spheroids
Summary
Group 1 (alkali metal) citrate salts to understand the anion’s conformational flexibility, ionization, coordination tendencies, and hydrogen bonding, we have determined several new crystal structures. Most of the new structures were solved using X-ray powder diffraction data (laboratory and/or synchrotron), but single crystals were used where available. The general trends and conclusions about the sixteen new compounds and twelve previously characterized structures are being reported separately (Rammohan & Kaduk, 2017a). Eight of the new structures – NaKHC6H5O7, NaK2C6H5O7, Na3C6H5O7, NaH2C6H5O7, Na2HC6H5O7, K3C6H5O7, Rb2HC6H5O7, and Rb3C6H5O7(H2O) – have been published recently (Rammohan & Kaduk, 2016a,b,c,d,e, 2017b,c; Rammohan et al, 2016), and two additional structures – KH2C6H5O7 and KH2C6H5O7(H2O)2 – have been communicated to the CSD (Kaduk & Stern, 2016a,b). The asymmetric unit of trirubidium citrate, showing the atom numbering. The atoms are represented by 50% probability spheroids
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