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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...

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Detalles Bibliográficos
Autores principales: Akiyama, Yukihito, Suzuki, Soma, Suda, Shintaro, Takiguchi, Yuji, Nakane, Daisuke, Akitsu, Takashiro
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2023
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
Descripción
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.