 | Acta Crystallographica Section B Acta Crystallographica Section B STRUCTURAL SCIENCE, CRYSTAL ENGINEERING AND MATERIALS |
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![[Figure 12]](je5055fig12mag.jpg)
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Figure 12
Electron density isosurfaces and unique magnetic axes for two polymorphs of the complex Dy(dbm)3(bpy) [with dbm = dibenzoylmethanoate and bpy = 2,2′-bipyridine]. The polymorphs are indicated in this caption as 1A and 1B. (a)–(d) Overlay plots of the molecular structures, showing experimental (red) and ab initio (green) 4f-electron density, and experimental ellipsoid principal axes represented by red and blue arrows. The red arrows indicate the shortest axis (oblate direction) whereas the two blue arrows indicate the two longer axes. Also shown are the ab initio magnetic axes of the ground doublet, with green arrows showing the easy axis and black arrows showing the perpendicular magnetic axes with quasi-zero g-values. The isosurfaces have been calculated including all 28 multipoles for 1A (a) and 1B (c) (see (Gao et al., 2020  ) for details), and in the ellipsoidal (monopole + quadrupoles) approximation for 1A (b) and 1B (d), as described in Gao et al. (2020) by equations (1a) and (1b) (experimental) and equation (4) (ab initio). Grey, carbon; white, hydrogen; blue, nitrogen; red, oxygen. Reproduced from Gao et al. (2020) with permission from Springer Nature. |
![[Figure 12]](je5055fig12.jpg)
| STRUCTURAL SCIENCE CRYSTAL ENGINEERING MATERIALS |
ISSN: 2052-5206
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