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Positional disorder manifested as compositional in a pseudo‐C2‐symmetrical Pd complex
Authors:Ilia A Guzei  Lara C Spencer  Stephen O Ojwach  James 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) tetrakis3,5‐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 C3v geometry.
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