Title of article :
Poly[tetra­deca­kis­(μ-propionato)hepta­barium] propionic acid monosolvate tetra­hydrate]
Author/Authors :
Samolová,Erika Inst. of Physics, v. v. i. - Academy of Sciences of the Czech Republic, Czech Republic , Fábry, Jan Inst. of Physics, v. v. i. - Academy of Sciences of the Czech Republic, Czech Republic
Pages :
15
From page :
1
To page :
15
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 mol­ecules. 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 mol­ecule present in the structure. Its occupation is slightly lower than the full occupation while the disordered mol­ecules occupy two positions related by a rotation about a twofold rotation axis. In addition, the methyl group in the symmetry-independent propionic acid mol­ecule is also disordered, and occupies two positions. Each propionic acid mol­ecule 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 hy­droxy hydrogen atoms of the disordered propionic acid mol­ecule were not determined.
Keywords :
crystal structure , metal–organic compounds , positional disorder , occupational disorder
Journal title :
Acta Crystallographica Section E: Crystallographic Communications
Serial Year :
2020
Full Text URL :
Record number :
2624533
Link To Document :
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