NCI calculations for understanding a physical phase transition in (C6H14N2)[Mn(H2O)6](SeO4)2

Pure single crystals of (C6H14N2)[Mn(H2O)6](SeO4)2 with a disordered organic part were successfully grown at room temperature. This new hybrid material undergoes a reversible phase transition at about 217 K detected by DSC and confirmed by DRX and NCI calculations. The low temperature phase presents a fully ordered structure.155