(?(4)-Cyclo-octa-tetra-ene)(?(8)-cyclo-octa-tetra-ene)iodido-tantalum(V).

ABSTRACT: The title complex, [Ta(?(4)-C8H8)(?(8)-C8H8)I], lies across a crystallographic mirror plane that includes the Ta(V) atom and the iodide ligand. One cyclo-octa-tetra-ene (cot) ring is ?(4)-coordinating and is bis-ected by the mirror plane. The fold angle between the plane of the coordinating butadiene portion and the middle plane of the ring is 27.4?(4)°. An additional minor fold angle of 9.3?(7)° exists between the final plane in the ring and the middle plane. The other cot?ring is ?(8)-coordinating and is also cut by the mirror plane. In this case, the ring is disordered over the mirror plane, and one position is modeled with appropriate restraints and constraints with respect to distances, angles and displacement parameters (the second position is generated by symmetry). This ring is nearly planar, with an r.m.s. deviation of only 0.05?Å when all eight C atoms are included in the calculation. Pairs of inter-molecular ?(8)-cot?rings are parallel stacked and slightly off center, with a centroid-centroid distance of 3.652?Å. No other significant inter-molecular inter-actions are observed. The compound is of inter-est as the first structurally characterized mixed halogen-cot?complex of the group 5 metals and contains the longest terminal Ta-I distance [3.0107?(5)?Å] reported to date.

SUBMITTER: Verma P 

PROVIDER: S-EPMC4120567 | biostudies-literature | 2014 Jul

REPOSITORIES: biostudies-literature