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Figure 4
(a) Atomic susceptibility tensors for Co derived from PND for 1 and 2, illustrated as thermal ellipsoids. The eigenvalues of the susceptibility tensors are −0.29 (1), 0.86 (1), 4.07 (1) μB/T for 1 and 0.03, 0.11, 2.38 µB/T for 2. The negative eigenvalue is shown as positive and the ellipsoids have been scaled arbitrarily for the purpose of visualization. The ellipsoids for Co are colored green and brown in 1 and 2, respectively. (b) Magnetic easy axes from theory and experiment on 1 and 2. The easy axes directions are shown as red, green, blue and orange arrows for Cl-experimental, Br-experimental, Cl-theoretical and Br-theoretical, respectively. All arrows are overlaid on the molecular structure of 2 using the same procedure of RMSD-minimization as described in the main text. Atoms are colored purple (Co), yellow (S), gray (C), blue (N), brown (Br), green (Cl).

IUCrJ
Volume 8| Part 5| September 2021| Pages 833-841
ISSN: 2052-2525
https://doi.org/10.1107/S2052252521008290