title: Positional disorder manifested as compositional in a pseudo-C2-symmetrical Pd complex.
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(C(18)H(18)F(6)N(5))][B(C(8)H(3)F(6))(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 CH(3)/CF(3) 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 CF(3) groups. All disordered CF(3) groups were modeled with idealized C(3v) geometry.
authors.affiliation: Department of Chemistry, University of Wisconsin-Madison, 1101 University Avenue, Madison, WI 53706, USA. iguzei@chem.wisc.edu
authors.forename: Ilia A
authors.initials: IA
authors.lastname: Guzei
authors.forename: Lara C
authors.initials: LC
authors.lastname: Spencer
authors.forename: Stephen O
authors.initials: SO
authors.lastname: Ojwach
authors.forename: James
authors.initials: J
authors.lastname: Darkwa