Conformational polymorphism in a cobalt(II) dithiocarbamate complex. Issue 9 (28th August 2020)

• Record Type: Journal Article
• Authors: Songkerdthong, Jetnipat; Harding, Phimphaka; Harding, David J.
• Is Part Of: Acta crystallographica. Volume 76:Issue 9(2020)
• Page Start: 921
• Page End: 926
• Publication Date: 2020-08-28
• Subjects: conformational polymorphism -- cobalt complex -- dithiocarbamate -- recrystallization -- crystal structure; Crystallography -- Periodicals; Crystals -- Periodicals; 548.3
• DOI: 10.1107/S205322962001164X
• Languages: English
• ISSNs: 2053-2296

Abstract

Abstract : Two polymorphs of [Tp Ph2 Co(S2 CNBu2 )] [Tp Ph2 is tris(3, 5‐diphenylpyrazolyl)hydroborate] are reported which are accessible by recrystallization from dichloromethane–methanol or by slow evaporation of acetonitrile. The polymorphs differ in the orientation of the butyl group, being trans in the orthorhombic polymorph and cis in the triclinic polymorph. Abstract : Two conformational polymorphs of ( N, N ‐dibutyldithiocarbamato‐κ 2 S, S ′)[tris(3, 5‐diphenylpyrazol‐1‐yl‐κ N 2 )hydroborato]cobalt(II), [Co(C45 H34 BN6 )(C9 H18 NS2 )] or [Tp Ph2 Co(S2 CNBu2 )], 1, are accessible by recrystallization from dichloromethane–methanol to give orthorhombic polymorph 1a, while slow evaporation from acetonitrile produces triclinic polymorph 1b . The two polymorphs have been characterized by IR spectroscopy and single‐crystal X‐ray crystallography at 150 K. Polymorphs 1a and 1b crystallize in the orthorhombic space group Pbca and the triclinic space group P, respectively. The polymorphs have a trans (1a ) and cis (1b ) orientation of the butyl groups with respect to the S2 CN plane of the dithiocarbamate ligand, which results in an intermediate five‐coordinate geometry for 1a and a square‐pyramidal geometry for 1b . Hirshfeld surface analysis reveals minor differences between the two polymorphs, with 1a exhibiting stronger C—H…S interactions and 1b favouring C—H…π interactions.