Structure of a Fe4O6-Heteraadamantane-Type Hexacation Stabilized by Chelating Organophosphine Oxide Ligands

Metal-containing heteraadamantanes are compounds of interest due to their spectroscopic and magnetic properties, which make them promising materials for non-linear optics and semiconductors. Herein we report the comprehensive structural characterization of a new coordination compound of the formula [(mu-OH & PRIME;)(2)(mu-OH & DPRIME;)(4)(O = P(Ph-2)CH2CH2(Ph-2)P = O)(4){Fe(t-BuOH)}(4)](PF6)(4)(Cl)(2) with the chelating ligand Ph2P(O)-CH2CH2-P(O)Ph-2. The compound crystallizes as a polynuclear metal complex with the adamantane-like core [Fe4O6] in the space group I-43d of a cubic system. The single-crystal XRD analysis showed that the crystal contains one symmetrically independent octahedrally coordinated Fe atom in the oxidation state +3. The adamantine-like scaffold of the Fe complex is formed by hydroxy bridging oxygen atoms only. Hirshfeld surface analysis of the bridging oxygen atoms revealed two types of mu-OH groups, which differ in the degree of exposure and participation in long-range interactions. Additionally, the Hirshfeld surface analysis supported by the enrichment ratio calculations demonstrated the high propensity of the title complex to form C-(HCl)-Cl- horizontal ellipsis , C-(HF)-F- horizontal ellipsis and C-(HO)-O- horizontal ellipsis interactions.

Automated summary

Metal-containing heteraadamantanes are compounds of interest due to their spectroscopic and magnetic properties, making them promising materials for non-linear optics and semiconductors. The newly reported coordination compound crystallizes as a polynuclear metal complex with an adamantane-like core in the cubic system, containing an octahedrally coordinated iron atom in the oxidation state +3. The compound shows a high propensity for forming long-range interactions involving bridging oxygen atoms.