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Crystal structure of a polymeric calcium levulinate dihydrate: catena-poly[[diaquacalcium]-bis(μ(2)-4-oxobutanoato)]
In the title calcium levulinate complex, [Ca(C(5)H(7)O(3))(2)(H(2)O)(2)](n), the Ca(2+) ion lies on a twofold rotation axis and is octacoordinated by two aqua ligands and six O atoms from four symmetry-related carboxylate ligands, giving a distorted square-antiprismatic coordination stereochemist...
Autores principales: | , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2015
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4420067/ https://www.ncbi.nlm.nih.gov/pubmed/25995864 http://dx.doi.org/10.1107/S2056989015006696 |
Sumario: | In the title calcium levulinate complex, [Ca(C(5)H(7)O(3))(2)(H(2)O)(2)](n), the Ca(2+) ion lies on a twofold rotation axis and is octacoordinated by two aqua ligands and six O atoms from four symmetry-related carboxylate ligands, giving a distorted square-antiprismatic coordination stereochemistry [Ca—O bond-length range = 2.355 (1)–2.599 (1) Å]. The levulinate ligands act both in a bidentate carboxyl O,O′-chelate mode and in a bridging mode through one carboxyl O atom with an inversion-related Ca(2+) atom, giving a Ca⋯Ca separation of 4.0326 (7) Å. A coordination polymeric chain structure is generated, extending along the c-axial direction. The coordinating water molecules act as double donors and participate in intra-chain O—H⋯O hydrogen bonds with carboxyl O atoms, and in inter-chain O—H⋯O hydrogen bonds with carbonyl O atoms, thus forming an overall three-dimensional structure. |
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