X-ray crystal structures and quantum chemical calculations of tetraphenyl-arsonium tetraazidoaurate(III) and azido (triphenylphosphine)gold(I)

The single crystal X-ray structure determinations are reported for [Ph4As][ Au(N-3)(4)] (1) and Ph3PAuN3 (2). Compound 1 is an ionic species with a "wi ndmill" shaped anion. It crystallizes in the monoclinic space group C2/c, a =18.396(2), b=6.2492(4), c=23.555(2) Angstrom; beta = 107.98 (1)degrees, Z= 4, R1((all data)) = 0.0227, wR2=0.0374. The lattice parameters of compound 2, which crystallizes in the orthorhombic space group P2(1)2(1)2(1), are a= 10.9252(1), b=11.5642(1), c=13.0993(1) Angstrom; Z=4, R1((all data))=0.0176 , wR=0.0334. The experimentally obtained X-ray data and vibrational frequen cies of both compounds were compared with those calculated at B3LYP/LANL2DZ and B3LYP/SDD level of theory and for 1 also at the MP2/SDD level.