Structure correlation study of four-coordinate copper(I) and (II) complexes

Paul R. Raithby, Gregory P. Shields, Frank H. Allen, W. D.Samuel Motherwell

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The geometries of four-coordinate CuI and CuII complexes in the Cambridge Structural Database (CSD) have been analysed systematically and compared using symmetry-deformation coordinates and principal component analysis. The observed stereochemistries have been rationalized in terms of the d-electron configurations, interligand repulsion and π-bonding effects. The results confirm that the majority of four-coordinate copper(I) complexes in the CSD adopt tetrahedral geometries and deviations from tetrahedral symmetry are caused by the presence of chelating ligands or by the incorporation of copper centres into dimeric or polymeric structures. Four-coordinate copper(II) complexes generally adopt geometries close to square planar; this is particularly evident for bis(chelate) complexes where π-bonding is important. Distortions towards tetrahedral geometries are attributable to steric interactions of bulky substituents in the bidentate ligands.

Original languageEnglish
Pages (from-to)444-454
Number of pages11
JournalActa Crystallographica Section B: Structural Science
Issue number3
Publication statusPublished - Jun 2000

ASJC Scopus subject areas

  • Biochemistry, Genetics and Molecular Biology(all)


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