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Crystal structure of a polymeric calcium levulinate dihydrate: catena-poly[[di-aqua-calcium]-bis-(?2-4-oxo-butano-ato)].

ABSTRACT: In the title calcium levulinate complex, [Ca(C5H7O3)2(H2O)2] n , the Ca(2+) ion lies on a twofold rotation axis and is octa-coordinated by two aqua ligands and six O atoms from four symmetry-related carboxyl-ate ligands, giving a distorted square-anti-prismatic 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 mol-ecules 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.

SUBMITTER: Amarasekara AS 

PROVIDER: S-EPMC4420067 | biostudies-literature | 2015 May

REPOSITORIES: biostudies-literature

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Crystal structure of a polymeric calcium levulinate dihydrate: catena-poly[[di-aqua-calcium]-bis-(μ2-4-oxo-butano-ato)].

Amarasekara Ananda S AS   Sterling-Wells Dominique T DT   Ordonez Carlos C   Ohoueu Marie-Josiane MJ   Fonari Marina S MS  

Acta crystallographica. Section E, Crystallographic communications 20150418 Pt 5

In the title calcium levulinate complex, [Ca(C5H7O3)2(H2O)2] n , the Ca(2+) ion lies on a twofold rotation axis and is octa-coordinated by two aqua ligands and six O atoms from four symmetry-related carboxyl-ate ligands, giving a distorted square-anti-prismatic 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+) a  ...[more]

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