Abstract
The crystal structure of tricaesium citrate monohydrate, 3Cs+·C6H5O73-·H2O, has been solved and refined using laboratory X-ray single-crystal diffraction data, and optimized using density functional techniques. This compound is isostructural to the K+ and Rb+ compounds with the same formula. The three independent Cs cations are eight-, eight-, and seven-coordinate, with bond-valence sums of 0.91, 1.22, and 1.12 valence units. The coordination polyhedra link into a three-dimensional framework. The hy-droxy group forms the usual S(5) hydrogen bond with the central carboxyl-ate group, and the water mol-ecule acts as a donor in two strong hydrogen bonds.
Highlights
The crystal structure of tricaesium citrate monohydrate, 3Cs+C6H5O73H2O, has been solved and refined using laboratory X-ray single-crystal diffraction data, and optimized using density functional techniques
S(5) hydrogen bond with the central carboxylate group, and the water molecule acts as a donor in two strong hydrogen bonds
Almost all of the bond lengths, bond angles, and torsion angles in the experimentally determined structure fall within the normal ranges indicated by a Mercury Mogul geometry check (Macrae et al, 2008)
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 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). (C6H5O7), CsH2C6H5O7, and Cs2HC6H5O7 – have been published recently (Rammohan & Kaduk, 2016a,b,c,d,e, 2017b,c,d,e,f; Rammohan et al, 2016, 2017), and three additional structures – KH2C6H5O7 KH2C6H5O7H2O2, and. Hydrogen-bond geometry (Å, ) for the DFT-optimized structure. The asymmetric unit of the title compound, with the atom numbering.
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