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Single-crystal 3D electron diffraction crystallographic data for iron(III) acetyl­acetonate

Version 1.0

Pacoste, Laura; Ignat'ev, Vladislav Mikhailovich; Dominiak, Paulina Maria; Zou, Xiaodong, 2025, "Single-crystal 3D electron diffraction crystallographic data for iron(III) acetylacetonate", https://doi.org/10.18150/DPPHS9, RepOD, V1

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Description

Crystallographic information from crystal structure refinement for iron(III) acetyl­acetonate on 3D electron diffraction and reference X-ray diffraction data using various scattering factors.

Refinement was done using olex2.refine from the Olex2-1.5 (Dolomanov et al., 2009) package that allows for IAM and TAAM refinement, the later through the NoSpherA2 implementation (Kleemiss et al., 2021) via the discambMATTS2tsc.exe plugin (Chodkiewicz et al., 2018; Jha et al., 2020; Gruza et al., 2020).

Dolomanov, O. V., Bourhis, L. J., Gildea, R. J., Howard, J. A. K. & Puschmann, H. (2009). J. Appl. Cryst. 42, 339-341.

Kleemiss, F. V., Dolomanov, O., Bodensteiner, M., Peyerimhoff, N., Midgley, L. J., Bourhis, L., Genoni, A. A., Malaspina, L., Jayatilaka, D. L., Spencer, J., White, F., Grundkötter-Stock, B., Steinhauer, S., Lentz, D., Puschmann, H. & Grabowsky, S. (2021). Chem. Sci. 12, 1675-1692.

Chodkiewicz, M. L., Migacz, S., Rudnicki, W., Makal, A., Kalinowski, J. A., Moriarty, N. W., Grosse-Kunstleve, R. W., Afonine, P. V., Adams, P. D. & Dominiak, P. M. (2018). J. Appl. Cryst. 51, 193-199.

Jha, K. K., Gruza, B., Kumar, P., Chodkiewicz, M. L. & Dominiak, P. M. (2020). Acta Cryst. B76, 296-306.

Gruza, B., Chodkiewicz, M. L., Krzeszczakowska, J. & Dominiak, P. M. (2020). Acta Cryst. A76, 92-109.

(2024)
Subject
Chemistry
Keyword

electron crystallography, 3D ED, microED, quantum crystallography

Related Publication

Pacoste L, Ignat’ev VM, Dominiak PM, Zou X, On the structure refinement of metal complexes against 3D electron diffraction data using multipolar scattering factors. IUCrJ, 11, 878-890, https://doi.org/10.1107/S2052252524006730 https://doi.org/10.1107/S2052252524006730 doi: 10.1107/S2052252524006730

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sup1.zip
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MD5: 5fda5e645b3dea88fc655c62725b2bdf
License: CC0 Creative Commons Zero 1.0
Crystallographic information file: contains datablocks 3DED_IAM_neutral, 3DED_IAM_charged_Fe2, 3DED_IAM_charged_Fe3, 3DED_TAAM-ligand, 3DED_TAAM-ligand-FeIII, XRD_IAM_neutral, XRD_TAAM-ligand, XRD_TAAM-ligand-FeIII.
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sup2.zip
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MD5: cc49c5f1b6fa051f4c77d75dfa3744d4
License: CC0 Creative Commons Zero 1.0
.tsc file used for refinement against 3DED data containing the TAAM-ligand-FeIII scattering factors.
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sup3.zip
ZIP Archive - 7.5 MB - Sep 26, 2025 - 0 Downloads
MD5: 8d9c21e2764bc0eb6ecd6f270222a546
License: CC0 Creative Commons Zero 1.0
.tsc file used for refinement against XRD data containing the TAAM-ligand-FeIII scattering factors.
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