(2‐Aminopyrimidine‐κN1)aqua(pyridine‐2, 6‐dicarboxylato‐κ3O2, N, O6)copper(II): X‐ray and DFT calculated structure. Issue 5 (14th April 2015)

• Record Type: Journal Article
• Authors: Yousefi, Zakieh; Eshtiagh‐Hosseini, Hossein; Salimi, Alireza; Soleimannejad, Janet
• Is Part Of: Acta crystallographica. Volume 71:Issue 5(2015:May)
• Page Start: 386
• Page End: 393
• Publication Date: 2015-04-14
• Subjects: Crystallography -- Periodicals; Crystals -- Periodicals; 548.3
• DOI: 10.1107/S2053229615005331
• Languages: English
• ISSNs: 2053-2296

Abstract

<abstract abstract-type="main" xml:lang="en"> <title> <x xml:space="preserve">Abstract</x> </title> <p>In the title compound, [Cu(C₇H₃N₂O₄)(C₄H₅N₂)(H₂O)], (I), pyridine‐2, 6‐dicarboxylate (pydc²⁻), 2‐aminopyrimidine and aqua ligands coordinate the Cu^II centre through two N atoms, two carboxylate O atoms and one water O atom, respectively, to give a nominally distorted square‐pyramidal coordination geometry, a common arrangement for copper complexes containing the pydc²⁻ ligand. Because of the presence of Cu...<italic>X</italic>_bridged contacts (<italic>X</italic> = N or O) between adjacent molecules in the crystal structures of (I) and three analogous previously reported compounds, and the corresponding uncertainty about the effective coordination number of the Cu^II centre, density functional theory (DFT) calculations were used to elucidate the degree of covalency in these contacts. The calculated Wiberg and Mayer bond‐order indices reveal that the Cu...O contact can be considered as a coordination bond, whereas the amine group forming a Cu...N contact is not an effective participant in the coordination environment.</p> </abstract>