Acta Crystallographica Section C

Crystal Structure Communications

Volume 64, Part 3 (March 2008)

metal-organic compounds

sk3199 scheme

Acta Cryst. (2008). C64, m114-m116 [ doi:10.1107/S0108270108002503 ]

Positional disorder manifested as compositional in a pseudo-C₂-symmetrical Pd complex

I. A. Guzei, L. C. Spencer, S. O. Ojwach and J. Darkwa

Abstract: The title compound {2-[3,5-bis(trifluoromethyl)-1H-pyrazol-1-ylmethyl]-6-(3,5-dimethyl-1H-pyrazol-1-ylmethyl)pyridine}methylpalladium(II) tetrakis[3,5-bis(trifluoromethyl)phenyl]borate, [Pd(C₁₈H₁₈F₆N₅)][B(C₈H₃F₆)₄], crystallizes as discrete cations and anions. The cation possesses a pseudo-twofold axis about which positional disorder of the tridentate ligand is exhibited. The four substituents on the two pyrazole rings exhibit CH₃/CF₃ disorder, while all other atoms are ordered. Thus, this disorder can be conveniently described `locally' as compositional, while `globally' for the entire tridentate ligand it is positional. The anion also exhibits typical rotational positional disorder in three of the CF₃ groups. All disordered CF₃ groups were modeled with idealized C_3v geometry.

Formula: [Pd(C₁₈H₁₈F₆N₅)](C₃₂H₁₂BF₂₄)