A novel inorganic–organic tetragonal prism supramolecular compound [Fe(NCS)6][(Hbpy)(H2bpy)(bpy)]: crystal structure and non-linear optical properties

Inorganic–organic supramolecular compound [Fe(NCS)6][(Hbpy)(H2bpy)(bpy)] exhibits three-dimensional solid state structure constituted by hydrogen bonds N⋯H–N and S⋯H–C. [Fe(NCS)6]3− groups form tetragonal prisms with the dimensions of 10.3×10.8 Å2, the bpy units occupy these prisms. The compound in DMF solution has very strong third-order non-linear optical behavior with refractive index n2 of −2.95×10−17 m2 w−1 and third-order non-linear optical susceptibility χ(3) of 1.06×10−10 esu.