1. ISIS Facility, Rutherford Appleton Laboratory, Chilton, Didcot, Oxfordshire OX11 0QX, U.K., Computational Materials Science Group, Rutherford Appleton Laboratory, Chilton, Didcot, Oxfordshire OX11 0QX, U.K., Transducer System Division, Renishaw plc, Old Town, Wotton-under-Edge, Gloucestershire GL12 7DL, U.K., Department of Chemistry, University of Oregon, Eugene, Oregon 97403-1253, Department of Chemistry, Syracuse University, Syracuse, New York 13244-4100, and Laboratoire de Cristallographie, Universite...