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{1,1'-Bis[(pyridin-2-yl)meth-yl]-2,2'-bipiperid-yl}(perchlorato)copper(II) perchlorate.

Guang YangElena V Rybak-AkimovaCharles Campana
Published in: Acta crystallographica. Section E, Crystallographic communications (2017)
The title complex, [CuII(ClO4)(mesoPYBP)](ClO4) {PYBP = 1,1'-bis-[(pyridin-2-yl)meth-yl]-2,2'-bipiperidyl, C22H30N4}, was prepared and found to crystallize with two crystallographically independent complex salt moieties. The metal atoms of the cations adopt a pseudo-square-pyramidal coordination geometry, where the tetra-dentate amino-pyridine ligands (PYBP) are wrapped around the Cu atoms in the equatorial plane. The Cu-O bonds involving an O atom of the coordinating perchlorate anion are approximately perpendicular to the plane. The two remaining non-coordinating perchlorate anions are involved in several C-H⋯O hydrogen bonds with the PYBP ligand and balance the total charge of the complex salt. The two crystallographically independent moieties are related to each other via a pseudo-translation along the a-axis direction. Exact translational symmetry is broken by (i) a difference in the conformation of one of the piperidine rings, featuring a chair conformation in one of the cations, and a sterically disfavored boat conformation in the other; and (ii) by modulation of the non-coordinating perchlorate anions.
Keyphrases
  • ionic liquid
  • molecular dynamics simulations
  • crystal structure
  • density functional theory