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

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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.
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Document Type: Research Article

Affiliations: 1: Department of Chemistry, Prairie View A&M University, Prairie View, TX 77446, USA 2: Department of Natural Sciences, New Mexico Highlands University, Las Vegas, NM 87701, USA 3: Institute of Applied Physics, Academy of Sciences of Moldova, Academy Str. 5, MD2028, Chisinau, Republic of Moldova

Publication date: January 1, 2015

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