The neutron diffraction structure of [Ir4(IMe)8H10]2+ polyhydride cluster: Testing the computational hydride positional assignments

The hydride positions not being located in our prior X-ray single crystal studies of [Ir-6(IMe)(8)(CO)(2)H-14](2+), [Ir-4(IMe)(7)(CO)H-10](2+) and [Ir-4(IMe)(8)H-9](3+) (IMe = 1,3-dimethylimidazol-2-ylidene) a computational approach was adopted. Our computational positional assignments have now been tested by a single crystal neutron diffraction study of the closely related [Ir-4(IMe)(8)H-10](2+) cluster. The prior theoretical and subsequent experimental positions are in close agreement, validating the computational method, at least in this case. (C) 2017 Elsevier B.V. All rights reserved.