view article
Figure 1
Fobs − Fcalc Fourier difference electrostatic potential map (level 0.85 Å−2) for IAM refinement with (a) neutral iron and oxygen scattering factors, (b) +2 charged iron (Fe2+) and −0.5 partially charged oxygen scattering factors, and (c) +3 charged iron (Fe3+) and −0.5 partially charged oxygen scattering factors. Carbon and hydrogen atoms were always assigned neutral scattering factors. Ellipsoids for all non-hydrogen atoms are displayed with 50% probability level and hydrogens are shown with fixed radii. Figures were made in Olex2. Fobs – experimental structure factors, Fcalc – structure factors computed from refined model. Contours colour code: green – positive, red – negative.

IUCrJ
Volume 11| Part 5| September 2024| Pages 878-890
ISSN: 2052-2525
https://doi.org/10.1107/S2052252524006730