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Crystal structure and Hirshfeld surface analysis of mono/bis(aqua-κO)[N-(2-oxidobenzylidene)valinato-κ(3) O,N,O′]copper(II): dimeric Schiff base copper(II) complexes having different numbers of coordinated water molecules
The molecular structure of the title compound, [Cu(C(12)H(13)N(2)O(3))(H(2)O)(2)]·[Cu(C(12)H(13)N(2)O(3))(H(2)O)], consists of two different molecules in the asymmetric unit. Both of the structures consist of a tridentate ligand synthesized from l-valine and salicylaldehyde, and one water molecu...
Autores principales: | , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2023
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10088302/ https://www.ncbi.nlm.nih.gov/pubmed/37057011 http://dx.doi.org/10.1107/S2056989023002487 |
Sumario: | The molecular structure of the title compound, [Cu(C(12)H(13)N(2)O(3))(H(2)O)(2)]·[Cu(C(12)H(13)N(2)O(3))(H(2)O)], consists of two different molecules in the asymmetric unit. Both of the structures consist of a tridentate ligand synthesized from l-valine and salicylaldehyde, and one water molecule or two water molecules coordinating to Cu(II). They have a square-planar (molecule 1) or a square-pyramidal (molecule 2) coordination geometry. In the crystal, the molecules form intra- and intermolecular O—H⋯O hydrogen bonds involving the coordinated water molecules and other sites. A Hirshfeld surface analysis indicated that the most important contributions to the packing are from H⋯H [52.9% (molecule 1) and 51.1% (molecule 2)] and H⋯O/ O⋯H [21.2% (molecule 1) and 25.8% (molecule 2)] contacts. In addition, an electrostatic potential map was also obtained from DFT calculations to support the discussion of the intermolecular interactions. |
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