 | Acta Crystallographica Section B Acta Crystallographica Section B STRUCTURAL SCIENCE, CRYSTAL ENGINEERING AND MATERIALS |
journal menu
![[Figure 3]](je5055fig3mag.jpg)
|
|
Figure 3
Spin-resolved electron densities obtained from the joint-refinement of X-ray, unpolarized neutron and polarized neutron diffraction data collected for the crystal of the molecular complex Cu2L2(N3)2 where L = 1,1,1-trifluoro-7-[(dimethylamino)-4-methyl-5-aza-3-hepten-2-onato]. Left: (a) Experimental spin up (majority) and (c) experimental spin down (minority) valence electron densities from joint refinement of the spin-split model. Right: (b) Theoretical spin up (majority) and (d) theoretical spin down (minority) valence electron densities from ab initio quantum computation. The density distributions are represented in the Cu—N1—O1 plane [contours 0.01 × 2n e Å−3 (n = 0–12)]. Reproduced with permission from Deutsch et al. (2014  ). |
![[Figure 3]](je5055fig3.jpg)
| STRUCTURAL SCIENCE CRYSTAL ENGINEERING MATERIALS |
ISSN: 2052-5206
access
