Crystal structure of a polymeric calcium levulinate dihydrate: catena-poly[[di­aqua­calcium]-bis­(μ2-4-oxo­butano­ato)]

Acta Crystallographica Section E: Crystallographic Communications

Ordonez, C.¹  Amarasekara, A.S.¹  Fonari, M.S.²  Ohoueu, M.-J.⁴  Sterling-Wells, D.T.⁴ 

[1] Department of Chemistry, Prairie View A&Department of Natural Sciences, New Mexico Highlands University, Las Vegas, NM 87701, USA;Institute of Applied Physics, Academy of Sciences of Moldova, Academy Str. 5, MD2028, Chisinau, Republic of Moldova;M University, Prairie View, TX 77446, USA

关键词: CRYSTAL STRUCTURE;    COORDINATION POLYMER;    CALCIUM LEVULINATE DIHYDRATE;    LEVULINIC ACID;    HYDROGEN BONDING;   

DOI  :  10.1107/S2056989015006696

学科分类：数学（综合）

来源: International Union of Crystallography

【 摘 要 】

In the title calcium levulinate complex, [Ca(C5H7O3)2(H2O)2]n, the Ca2+ 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 Ca2+ 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.

【 授权许可】

CC BY