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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
ISSN: 2052-2525
ELECTRON CRYSTALLOGRAPHY
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