“…Although SOC effects are generally weak in organic systems [14], organometallic complexes provide a route for enhancing SOC [15]. Llusar et al have synthesized a particularly interesting family of trinuclear organometallic coordination complexes [16,17] with ligands that facilitate electronic transport between molecules including Mo 3 S 7 (dmit) 3 , Mo 3 Se 7 (dmit) 3 , Mo 3 S 7 (dsit) 3 , and Mo 3 Se 7 (dsit) 3 (dmit = S 5 C 3 , dsit = Se 2 S 3 C 3 ). For example, the low-energy electronic structure of Mo 3 S 7 (dmit) 3 crystals [18] is described by three Wannier orbitals per molecule that are hybrids of the Mo d orbitals and the dmit molecular orbitals leading to narrow band structures with appreciable SOC [19,20].…”