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 SM ISO690:2012AMARASEKARA, Ananda S., STERLING-WELLS, Dominique T., ORDONEZ, Carlos, OHOUEU, Marie-Josiane, FONARI, Marina, SMITH, Graham J.. Crystal structure of a polymeric calcium levulinate dihydrate: Catena-poly[[diaquacalcium]-bis(μ2-4-oxobutanoato)]. In: Acta Crystallographica Section E: Structure Reports Online, 2015, vol. 71, pp. 494-497. ISSN 1600-5368. DOI: https://doi.org/10.1107/S2056989015006696 |
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 Acta Crystallographica Section E: Structure Reports Online |
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| Volumul 71 / 2015 / ISSN 1600-5368 | |
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| DOI:https://doi.org/10.1107/S2056989015006696 | |
| Pag. 494-497 | |
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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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| Cuvinte-cheie Calcium levulinate dihydrate, Coordination polymer, crystal structure, Hydrogen bonding, Levulinic acid |
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