Li4Ru2OCl10·10H2O: crystal structure, magnetic properties and bonding interactions in ruthenium‐oxo complexes.

The results of the structural determination, magnetic characterization, and theoretical calculations of a new ruthenium‐oxo complex, Li4[Ru2OCl10]·10H2O, are presented. Single crystals were grown using solvent methods and the crystal structure was characterized by single crystal X‐ray diffraction. Li4[Ru2OCl10]·10H2O crystallizes into a low‐symmetry triclinic structure (P1) due to the much smaller Li+ cation compared to K+ cation in the tetragonal complex K4[Ru2OCl10]·H2O. The X‐ray photoelectron spectra confirm only the single valent Ru4+ in Li4[Ru2OCl10]·10H2O even though two distinct Ru sites exist in the crystal structure. Magnetic measurements reveal the diamagnetic property of Li4[Ru2OCl10]·10H2O with unpaired electrons existing on Ru4+. Furthermore, the molecular orbital analysis matches well with the observed UV and magnetic measurements. [ABSTRACT FROM AUTHOR]