Crystal structure of catena-poly[[[dichlorido-copper(II)]-μ-tert-butyl N-methyl-N-[4-(6-[4-(pyridin-2-yl-κN)-1H-1,2,3-triazol-1-yl-κN3]methyl-1,3-benzothiazol-2-yl)phenyl]carbamato] acetonitrile monosolvate]

Alexandre Pocinho (1) , Carine Guyard-Duhayon (1) , Emmanuel Gras (1) , Christelle Hureau (1)

1 LCC - Laboratoire de chimie de coordination

In the title coordination polymer, [CuCl2(C27H26N6O2S)]·CH3CN n , the copper(II) ion is fivefold coordinated, with an almost perfect square-pyramidal coordination sphere. In the equatorial plane, it is ligated to a pyridine N atom and an N atom of the triazole unit and to two Cl(-) ions, while the apical position is occupied by the carbonyl O atom of the tert-butyl carbamate group. In the crystal, the polymer chains propagate in the [11-1] direction, with the aceto-nitrile solvent mol-ecules linked to the chain by C-H(midline ellipsis)N hydrogen bonds. The chains are linked by C-H(midline ellipsis)Cl hydrogen bonds forming sheets parallel to the plane (011). The crystal packing is further consolidated by C-H(midline ellipsis)π inter-actions and offset π-π stacking inter-actions [inter-centroid distance = 3.6805 (15) ÅA], forming a three-dimensional supra-molecular structure.

Domaines: Chimie de coordination

Alexandre Pocinho, Carine Guyard-Duhayon, Emmanuel Gras, Christelle Hureau. Crystal structure of catena-poly[[[dichlorido-copper(II)]-μ-tert-butyl N-methyl-N-[4-(6-[4-(pyridin-2-yl-κN)-1H-1,2,3-triazol-1-yl-κN3]methyl-1,3-benzothiazol-2-yl)phenyl]carbamato] acetonitrile monosolvate]. Acta crystallographica Section E : Crystallographic communications [2015-..], 2018, 74 (2), pp.158-162. ⟨10.1107/S2056989018000488⟩. ⟨hal-01953732⟩