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Poly[[tetra-deca-kis-(μ-propionato)hepta-barium] propionic acid monosolvate tetra-hydrate].


ABSTRACT: The title compound, {[Ba7(C3H5O2)14]·0.946C3H6O2·4H2O} n , is represented by a metal-organic framework structure that is held together by Ba-O-Ba bonds, as well as by O-H⋯O hydrogen bonds of moderate strength. The structure comprises of four independent Ba2+ cations (one of which is situated on a twofold rotation axis), seven independent propionate and two independent water mol-ecules. The bond-valence sums of all the cations indicate a slight overbonding. There is also an occupationally, as well as a positionally disordered propionic acid mol-ecule present in the structure. Its occupation is slightly lower than the full occupation while the disordered mol-ecules occupy two positions related by a rotation about a twofold rotation axis. In addition, the methyl group in the symmetry-independent propionic acid mol-ecule is also disordered, and occupies two positions. Each propionic acid mol-ecule coordinates to just one cation from a pair of symmetry-equivalent Ba2+ sites and is simultaneously bonded by an O-H⋯Opropionate hydrogen bond. This means that on a microscopic scale, the coordination number of the corresponding Ba2+ site is either 9 or 10. The methyl as well as hy-droxy hydrogen atoms of the disordered propionic acid mol-ecule were not determined.

SUBMITTER: Samolova E 

PROVIDER: S-EPMC7001838 | biostudies-literature | 2020 Feb

REPOSITORIES: biostudies-literature

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Poly[[tetra-deca-kis-(μ-propionato)hepta-barium] propionic acid monosolvate tetra-hydrate].

Samolová Erika E   Fábry Jan J  

Acta crystallographica. Section E, Crystallographic communications 20200131 Pt 2


The title compound, {[Ba<sub>7</sub>(C<sub>3</sub>H<sub>5</sub>O<sub>2</sub>)<sub>14</sub>]·0.946C<sub>3</sub>H<sub>6</sub>O<sub>2</sub>·4H<sub>2</sub>O} <sub><i>n</i></sub> , is represented by a metal-organic framework structure that is held together by Ba-O-Ba bonds, as well as by O-H⋯O hydrogen bonds of moderate strength. The structure comprises of four independent Ba<sup>2+</sup> cations (one of which is situated on a twofold rotation axis), seven independent propionate and two independent w  ...[more]

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