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(2‐Aminopyrimidine‐κ N 1 )aqua(pyridine‐2,6‐dicarboxylato‐κ 3 O 2 , N,O 6 )copper(II): X‐ray and DFT calculated structure
Author(s) -
Yousefi Zakieh,
EshtiaghHosseini Hossein,
Salimi Alireza,
Soleimannejad Janet
Publication year - 2015
Publication title -
acta crystallographica section c
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.304
H-Index - 17
ISSN - 2053-2296
DOI - 10.1107/s2053229615005331
Subject(s) - chemistry , crystallography , copper , pyridine , carboxylate , density functional theory , ligand (biochemistry) , molecule , square pyramidal molecular geometry , crystal structure , coordination geometry , atom (system on chip) , amine gas treating , coordination number , stereochemistry , hydrogen bond , computational chemistry , medicinal chemistry , ion , organic chemistry , biochemistry , receptor , computer science , embedded system
In the title compound, [Cu(C 7 H 3 N 2 O 4 )(C 4 H 5 N 2 )(H 2 O)], (I), pyridine‐2,6‐dicarboxylate (pydc 2− ), 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 pydc 2− ligand. Because of the presence of Cu... X bridged contacts ( X = 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.