Research Data Leeds Repository

Data to support A Survey of the Angular Distortion Landscape in the Coordination Geometries of High-Spin Iron(II) 2,6-Bis(pyrazolyl)pyridine Complexes.

Citation

Capel Berdiell, Izar and Michaels, Evridiki and Munro, Orde Q. and Halcrow, Malcolm A. (2024) Data to support A Survey of the Angular Distortion Landscape in the Coordination Geometries of High-Spin Iron(II) 2,6-Bis(pyrazolyl)pyridine Complexes. University of Leeds. [Dataset] https://doi.org/10.5518/1452¹

Dataset description

The computed energy profile of the angular Jahn-Teller distortion that is often shown by high-spin [Fe(bppR)2]2+ (bppR = a 4-substituted-2,6-di(pyrazolyl)pyridine) derivatives depends on the nature of the ligand substituents.

Keywords:	iron; spin-crossover; crystal engineering; DFT calculations; ligand field theory
Divisions:	Faculty of Engineering and Physical Sciences > School of Chemistry2
Related resources:	Location Type https://doi.org/10.1021/acs.inorgchem.3c041383 Publication https://eprints.whiterose.ac.uk/207763/4 Publication
License:	Creative Commons Attribution 4.0 International (CC BY 4.0)
Date deposited:	24 Jan 2024 15:03
URI:	https://archive.researchdata.leeds.ac.uk/id/eprint/12265
Additional details Additional details Creators or authors: Creators ORCID Other ID Email Primary affiliation Primary affiliation ID Primary affiliation ID type Secondary affiliation Secondary affiliation ID Secondary affiliation ID type Capel Berdiell, Izar https://orcid.org/0000-0003-3828-70976 University of Leeds https://ror.org/024mrxd33 ror Michaels, Evridiki University of Leeds https://ror.org/024mrxd33 ror Munro, Orde Q. https://orcid.org/0000-0001-8979-63217 University of Leeds https://ror.org/024mrxd33 ror Halcrow, Malcolm A. https://orcid.org/0000-0001-7491-90348 University of Leeds https://ror.org/024mrxd33 ror Type of data: Dataset Research funders: The Leverhulme Trust Grant numbers: RPG-2015-095 Publication date: 2024 Resource language: English Metadata language: English Publisher: University of Leeds Contact email: m.a.halcrow@leeds.ac.uk9 Last Modified: 03 Sep 2024 07:46

Files

Documentation

compound naming and metadata [825kB] 10 compound naming and metadata [825kB] 11 compound naming and metadata [825kB] 12 Security: Anyone File name: readme.pdf13 Content type: Documentation Mime-Type: application/pdf License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 825kB

Data

Elemental microanayses [2MB] 14 Elemental microanayses [2MB] 15 Elemental microanayses [2MB] 16 Security: Anyone File name: microanalysis.zip17 Content type: Data Description: Elemental microanalyses Mime-Type: application/zip License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 2MB

NMR spectra and mass spectra [2MB] 18 NMR spectra and mass spectra [2MB] 19 NMR spectra and mass spectra [2MB] 20 Security: Anyone File name: NMR-ESMS.zip21 Content type: Data Description: Raw and processed data Mime-Type: application/zip License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 2MB

Single crystal X-ray diffraction [908kB] 22 Single crystal X-ray diffraction [908kB] 23 Single crystal X-ray diffraction [908kB] 24 Security: Anyone File name: crystal.zip25 Content type: Data Description: SHELXL refinement files Mime-Type: application/zip License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 908kB

X-ray powder diffraction [139kB] 26 X-ray powder diffraction [139kB] 27 X-ray powder diffraction [139kB] 28 Security: Anyone File name: XRPD.zip29 Content type: Data Description: Exported raw data Mime-Type: application/zip License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 139kB

Solid state magnetic susceptibility measurements [418kB] 30 Solid state magnetic susceptibility measurements [418kB] 31 Solid state magnetic susceptibility measurements [418kB] 32 Security: Anyone File name: SQUID.zip33 Content type: Data Description: Raw and processed data Mime-Type: application/zip License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 418kB

Solution magnetic susceptibility measurements [6MB] 34 Solution magnetic susceptibility measurements [6MB] 35 Solution magnetic susceptibility measurements [6MB] 36 Security: Anyone File name: Evans.zip37 Content type: Data Description: Raw and processed data Mime-Type: application/zip License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 6MB

DFT calculations [769MB] 38 DFT calculations [769MB] 39 DFT calculations [769MB] 40 Security: Anyone File name: DFT.zip41 Content type: Data Description: SPARTAN files Mime-Type: application/zip License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 769MB

• 1. https://doi.org/10.5518/1452
• 2. https://archive.researchdata.leeds.ac.uk/view/divisions/CHEM/
• 3. https://doi.org/10.1021/acs.inorgchem.3c04138
• 4. https://eprints.whiterose.ac.uk/207763/
• 5. https://archive.researchdata.leeds.ac.uk/id/eprint/1226
• 6. https://orcid.org/0000-0003-3828-7097
• 7. https://orcid.org/0000-0001-8979-6321
• 8. https://orcid.org/0000-0001-7491-9034
• 9. mailto:m.a.halcrow@leeds.ac.uk
• 10. https://archive.researchdata.leeds.ac.uk/1226/1/readme.pdf
• 11. https://archive.researchdata.leeds.ac.uk/1226/1/readme.pdf
• 12. https://archive.researchdata.leeds.ac.uk/1226/1/readme.pdf
• 13. https://archive.researchdata.leeds.ac.uk/1226/1/readme.pdf
• 14. https://archive.researchdata.leeds.ac.uk/1226/2/microanalysis.zip
• 15. https://archive.researchdata.leeds.ac.uk/1226/2/microanalysis.zip
• 16. https://archive.researchdata.leeds.ac.uk/1226/2/microanalysis.zip
• 17. https://archive.researchdata.leeds.ac.uk/1226/2/microanalysis.zip
• 18. https://archive.researchdata.leeds.ac.uk/1226/3/NMR-ESMS.zip
• 19. https://archive.researchdata.leeds.ac.uk/1226/3/NMR-ESMS.zip
• 20. https://archive.researchdata.leeds.ac.uk/1226/3/NMR-ESMS.zip
• 21. https://archive.researchdata.leeds.ac.uk/1226/3/NMR-ESMS.zip
• 22. https://archive.researchdata.leeds.ac.uk/1226/4/crystal.zip
• 23. https://archive.researchdata.leeds.ac.uk/1226/4/crystal.zip
• 24. https://archive.researchdata.leeds.ac.uk/1226/4/crystal.zip
• 25. https://archive.researchdata.leeds.ac.uk/1226/4/crystal.zip
• 26. https://archive.researchdata.leeds.ac.uk/1226/5/XRPD.zip
• 27. https://archive.researchdata.leeds.ac.uk/1226/5/XRPD.zip
• 28. https://archive.researchdata.leeds.ac.uk/1226/5/XRPD.zip
• 29. https://archive.researchdata.leeds.ac.uk/1226/5/XRPD.zip
• 30. https://archive.researchdata.leeds.ac.uk/1226/6/SQUID.zip
• 31. https://archive.researchdata.leeds.ac.uk/1226/6/SQUID.zip
• 32. https://archive.researchdata.leeds.ac.uk/1226/6/SQUID.zip
• 33. https://archive.researchdata.leeds.ac.uk/1226/6/SQUID.zip
• 34. https://archive.researchdata.leeds.ac.uk/1226/7/Evans.zip
• 35. https://archive.researchdata.leeds.ac.uk/1226/7/Evans.zip
• 36. https://archive.researchdata.leeds.ac.uk/1226/7/Evans.zip
• 37. https://archive.researchdata.leeds.ac.uk/1226/7/Evans.zip
• 38. https://archive.researchdata.leeds.ac.uk/1226/8/DFT.zip
• 39. https://archive.researchdata.leeds.ac.uk/1226/8/DFT.zip
• 40. https://archive.researchdata.leeds.ac.uk/1226/8/DFT.zip
• 41. https://archive.researchdata.leeds.ac.uk/1226/8/DFT.zip