Rotational order–disorder and spin crossover behaviour in a neutral iron( ii ) complex based on asymmetrically substituted large planar ionogenic ligand

(LIESST) temperature of 73 K. Single crystal analysis in both spin states shows that the compound undergoes an unusual partial (25%) reversible order-disorder of the asymmetrically substituted phenyl group coupled to the thermal SCO. The highly cooperative SCO transition, analysed by structural energy framework analysis at the B3LYP/6-31G(d,p) theory level, revealed the co-existence of stabilising and destabilising energy variations in the lattice. The observed antagonism of intermolecular interactions and synchronous rotational disorder, which contributes to the overall entropy change, is suggested to be at the origin of the cooperative SCO transition.