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Updated: May 14, 2026

High-Temperature and High-Pressure In situ Magic Angle Spinning Nuclear Magnetic Resonance Spectroscopy
Published on: October 9, 2020
High-temperature spin crossover behavior in a nitrogen-rich Fe(III)-based system
Cyril Cook1, Fatemah Habib, Tomoko Aharen
1Department of Chemistry, University of Ottawa, 10 Marie Curie, Ottawa, ON, K1N6N5, Canada.
Abstract:
A nitrogen-rich ligand bis(1H-tetrazol-5-yl)amine (H(3)bta) was employed to isolate a new Fe(III) complex, Na(2)NH(4)[Fe(III)(Hbta)(3)]·3DMF·2H(2)O (1). Single crystal X-ray diffraction revealed that complex 1 consists of Fe(III) ions in an octahedral environment where each metal ion is coordinated by three Hbta(2-) ligands forming the [Fe(III)(Hbta)(3)](3-) core. Each unit is linked to two one-dimensional (1-D) Na(+)/solvent chains creating a two-dimensional (2-D) network. In addition, the presence of multiple hydrogen bonds in all directions between ammonium cation and ligands of different [Fe(III)(Hbta)(3)](3-) units generates a three-dimensional (3-D) network. Magnetic measurements confirmed that the Fe(III) center undergoes a Spin Crossover (SCO) at high temperature (T(1/2) = 460(10) K).
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