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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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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
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author Akiyama, Yukihito
Suzuki, Soma
Suda, Shintaro
Takiguchi, Yuji
Nakane, Daisuke
Akitsu, Takashiro
author_facet Akiyama, Yukihito
Suzuki, Soma
Suda, Shintaro
Takiguchi, Yuji
Nakane, Daisuke
Akitsu, Takashiro
author_sort Akiyama, Yukihito
collection PubMed
description 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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spelling pubmed-100883022023-04-12 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 Akiyama, Yukihito Suzuki, Soma Suda, Shintaro Takiguchi, Yuji Nakane, Daisuke Akitsu, Takashiro Acta Crystallogr E Crystallogr Commun Research Communications 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. International Union of Crystallography 2023-03-21 /pmc/articles/PMC10088302/ /pubmed/37057011 http://dx.doi.org/10.1107/S2056989023002487 Text en © Akiyama et al. 2023 https://creativecommons.org/licenses/by/4.0/This is an open-access article distributed under the terms of the Creative Commons Attribution (CC-BY) Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.
spellingShingle Research Communications
Akiyama, Yukihito
Suzuki, Soma
Suda, Shintaro
Takiguchi, Yuji
Nakane, Daisuke
Akitsu, Takashiro
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
title 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
title_full 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
title_fullStr 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
title_full_unstemmed 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
title_short 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
title_sort 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
topic Research Communications
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10088302/
https://www.ncbi.nlm.nih.gov/pubmed/37057011
http://dx.doi.org/10.1107/S2056989023002487
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