Features of dicyanamide binding to a polynuclear metallamacrocyclic copper complex

The crystal structure of a polynuclear metallamacrocyclic β-alanine hydroxymate complex of copper with dicyanamide (DCA) Cu 5 (β-alaha) 4 (DCA) 2 (H 2 O) 2 ·H 2 O ( I ) is determined by SC-XRD. Due to intermolecular O–H…N interactions, the neighboring molecules form infinite 1D chains linked together by π…π interactions of two cyano groups. An analysis of the electron density topology in Cu 5 (β-alaha) 4 (DCA) 2 (H 2 O) 2 and the molecular electrostatic potential, performed on the basis of DFT calculations, shows that the coordination of dicyanamide leads to the formation of intramolecular non-covalent interactions of DCA with the copper atoms of the metallacrown and the water molecule coordinated on Cu3.