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Figure 2
Fobs − Fcalc difference maps from refinement against (a)–(c) 3D ED data (difference electrostatic potential map level 0.7 Å−2) and (d)–(f) SCXRD data (difference electron density map level 0.15 e Å−3), using neutral IAM scattering factors, TAAM-ligand scattering factors and custom-made TAAM-ligand+Fe(III) scattering factors. Structure as refined with TAAM-ligand scattering factors are displayed without Fe—O bonds to highlight that the models were refined in two parts with Fe (part 1) modelled with a spherical neutral approximation and acetylacetonate (part 2) refined with TAAM scattering factors. Ellipsoids for all non-hydrogen atoms are displayed with 50% probability level and hydrogen atoms 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