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In this study, we present the first experimental determination of the spin state of transition metal complexes by using Hirshfeld Atom Refinement. For the demonstration, the two iron(II) complexes, (NH 4 ) 2 Fe(SO 4 ) 2 ⋅ 6 H 2 O and lFe(pic) 3 jCl 2 ⋅ EtOH were investigated. The method involves the refinement using wavefunctions of different spin multiplicity and comparison against experimental diffraction data by means of refinement indicators and residual electron density. Our results show a clear distinction between high‐spin and low‐spin configurations, even for compounds with spin‐crossover behavior. The presented work demonstrates the potential of Hirshfeld Atom Refinement for the experimental determination of spin states in transition metal complexes.
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Brüx et al. (2024) studied this question.
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