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- Title
Cu(C<sub>2</sub>N<sub>4</sub>H<sub>4</sub>)<sub>2</sub>Br<sub>2</sub>·2H<sub>2</sub>O: an antiferromagnetic cyanoguanidine coordination compound and its characterization.
- Authors
Zhang, Jing; Corkett, Alex J.; van Leusen, Jan; Nelson, Ryky; Dronskowski, Richard
- Abstract
Phase-pure copper(II) cyanoguanidine bromide hydrate, Cu(C2N4H4)2Br2·2H2O (1), was precipitated from aqueous solution and its structure was solved and refined from single-crystal X-ray diffraction data at 100 K. 1 crystallizes in space group P21/n with a = 12.09(3) Å, b = 3.925(9) Å, c = 13.79(3) Å, β = 96.62(6)°, Z = 2, and V = 650(2) Å3. The copper(II) cation is coordinated by two cyanoguanidine molecules adopting the cyanoimine shape and four bromide anions in a Jahn–Teller-distorted motif, forming infinite chains of edge-sharing octahedra along the crystallographic b axis. IR spectroscopic and magnetic susceptibility measurements were carried out in addition to density-functional electronic-structure calculations performed to assess both the magnetic ground state and the exchange interactions. Experiment and theory agree as regards antiferromagnetism and weak magnetic exchange.
- Subjects
COORDINATION compounds; MAGNETIC measurements; COPPER; SPIN exchange; MAGNETIC susceptibility; ANTIFERROMAGNETISM; SPACE groups; GUANIDINES
- Publication
Zeitschrift für Naturforschung B: A Journal of Chemical Sciences, 2022, Vol 77, Issue 6, p411
- ISSN
0932-0776
- Publication type
Article
- DOI
10.1515/znb-2022-0033