Concerted halogen and hydrogen bonding in [RuI2(H2dcbpy)(CO)2]⋯I2⋯(CH3OH)⋯I2⋯[RuI2(H2dcbpy)(CO)2

Abstract

A new type of concerted halogen bond-hydrogen bond interaction was found in the solid state structure of [RuI(2)(H(2)dcbpy)(CO)(2)]···I(2)···(MeOH)···I(2)···[RuI(2)(H(2)dcbpy)(CO)(2)]. The iodine atoms of the two I(2) molecules interact simultaneously with each other and with the OH group of methanol of crystallization. The interaction was characterized by single crystal X-ray measurements and by computational charge density analysis based on DFT calculations.