Crystal structure of polymeric bis-(3-amino-1 H-pyrazole)-cadmium dibromide

Acta Crystallogr E Crystallogr Commun. 2023 Nov 14;79(Pt 12):1151-1154. doi: 10.1107/S2056989023009751. eCollection 2023 Dec 1.

Abstract

The reaction of cadmium bromide tetra-hydrate with 3-amino-pyrazole (3-apz) in ethano-lic solution leads to tautomerization of the ligand and the formation of crystals of the title compound, catena-poly[[di-bromido-cadmium(II)]-bis-(μ-3-amino-1H-pyrazole)-κ2 N 3:N 22 N 2:N 3], [CdBr2(C3H5N3)2]n or [CdBr2(3-apz)2]n. Its asymmetric unit consists of a half of a Cd2+ cation, a bromide anion and a 3-apz mol-ecule. The Cd2+ cations are coordinated by two bromide anions and two 3-apz ligands, generating trans-CdN4Br2 octa-hedra, which are linked into chains by pairs of the bridging ligands. In the crystal, the ligand mol-ecules and bromide anions of neighboring chains are linked through inter-chain hydrogen bonds into a two-dimensional network. The inter-molecular contacts were qu-anti-fied using Hirshfeld surface analysis and two-dimensional fingerprint plots, revealing the relative qu-anti-tative contributions of the weak inter-molecular contacts.

Keywords: cadmium complex; coordination polymer; crystal structure; hydrogen bonding.

Grants and funding

Funding for this research was provided by: the Ministry of Education and Science of Ukraine (grant Nos. 22BF037-03, 22BF037-04, 22BF037-09).