Research Data Leeds Repository

Data to support Activating a High-Spin Iron(II) Complex to Thermal Spin-Crossover with an Inert Non-Isomorphous Molecular Dopant

Citation

Halcrow, Malcolm A. and Vasili, Hari Babu and Pask, Christopher M. and Kulak, Alexander N. and Cespedes, Oscar (2024) Data to support Activating a High-Spin Iron(II) Complex to Thermal Spin-Crossover with an Inert Non-Isomorphous Molecular Dopant. University of Leeds. [Dataset] https://doi.org/10.5518/1493¹

Dataset description

[Fe(bpp)2][ClO4]2 (bpp = 2,6-bis{pyrazol-1-yl}pyridine) is high-spin but [FexNi1−x(bpp)2][ClO4]2 with 26 % Ni doping exhibits a complete, abrupt thermal spin-transition near 250 K.

Keywords:	iron; nickel; spin-crossover; crystal engineering; X-ray crystallography
Divisions:	Faculty of Engineering and Physical Sciences > School of Chemistry2
Related resources:	Location Type https://doi.org/10.1039/D4DT00443D3 Publication https://eprints.whiterose.ac.uk/210909/4 Publication
License:	Creative Commons Attribution 4.0 International (CC BY 4.0)
Date deposited:	24 Apr 2024 14:44
URI:	https://archive.researchdata.leeds.ac.uk/id/eprint/12715
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 Halcrow, Malcolm A. https://orcid.org/0000-0001-7491-90346 University of Leeds https://ror.org/024mrxd33 ror Vasili, Hari Babu https://orcid.org/0000-0002-3356-64367 University of Leeds https://ror.org/024mrxd33 ror Pask, Christopher M. https://orcid.org/0000-0002-2241-50698 University of Leeds https://ror.org/024mrxd33 ror Kulak, Alexander N. https://orcid.org/0000-0002-2798-93019 University of Leeds https://ror.org/024mrxd33 ror Cespedes, Oscar https://orcid.org/0000-0002-5249-952310 University of Leeds https://ror.org/024mrxd33 ror Type of data: Dataset Publication date: 2024 Resource language: English Metadata language: English Publisher: University of Leeds Contact email: m.a.halcrow@leeds.ac.uk11 Last Modified: 01 Jul 2024 09:04

Files

Documentation

compound naming and metadata [1MB] 12 compound naming and metadata [1MB] 13 compound naming and metadata [1MB] 14 Security: Anyone File name: readme.pdf15 Content type: Documentation Mime-Type: readme.pdf License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 1MB

Data

Elemental microanayses [2MB] 16 Elemental microanayses [2MB] 17 Elemental microanayses [2MB] 18 Security: Anyone File name: microanalysis.zip19 Content type: Data Description: Elemental microanalyses Mime-Type: microanalysis.zip License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 2MB

Scanning electron microscopy and EDX maps [24MB] 20 Scanning electron microscopy and EDX maps [24MB] 21 Scanning electron microscopy and EDX maps [24MB] 22 Security: Anyone File name: EDX.zip23 Content type: Data Description: SEM images Mime-Type: application/zip License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 24MB

Single crystal X-ray diffraction [3MB] 24 Single crystal X-ray diffraction [3MB] 25 Single crystal X-ray diffraction [3MB] 26 Security: Anyone File name: crystal.zip27 Content type: Data Description: SHELXL refinement files Mime-Type: crystal.zip License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 3MB

X-ray powder diffraction [1MB] 28 X-ray powder diffraction [1MB] 29 X-ray powder diffraction [1MB] 30 Security: Anyone File name: XRPD.zip31 Content type: Data Description: Exported raw data Mime-Type: XRPD.zip License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 1MB

Magnetic susceptibility measurements [5MB] 32 Magnetic susceptibility measurements [5MB] 33 Magnetic susceptibility measurements [5MB] 34 Security: Anyone File name: SQUID.zip35 Content type: Data Description: Plotted susceptibility data Mime-Type: application/zip License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 5MB

Density functional calculations [131MB] 36 Density functional calculations [131MB] 37 Density functional calculations [131MB] 38 Security: Anyone File name: DFT.zip39 Content type: Data Description: SPARTAN files Mime-Type: DSC.zip License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 131MB

• 1. https://doi.org/10.5518/1493
• 2. https://archive.researchdata.leeds.ac.uk/view/divisions/CHEM/
• 3. https://doi.org/10.1039/D4DT00443D
• 4. https://eprints.whiterose.ac.uk/210909/
• 5. https://archive.researchdata.leeds.ac.uk/id/eprint/1271
• 6. https://orcid.org/0000-0001-7491-9034
• 7. https://orcid.org/0000-0002-3356-6436
• 8. https://orcid.org/0000-0002-2241-5069
• 9. https://orcid.org/0000-0002-2798-9301
• 10. https://orcid.org/0000-0002-5249-9523
• 11. mailto:m.a.halcrow@leeds.ac.uk
• 12. https://archive.researchdata.leeds.ac.uk/1271/1/readme.pdf
• 13. https://archive.researchdata.leeds.ac.uk/1271/1/readme.pdf
• 14. https://archive.researchdata.leeds.ac.uk/1271/1/readme.pdf
• 15. https://archive.researchdata.leeds.ac.uk/1271/1/readme.pdf
• 16. https://archive.researchdata.leeds.ac.uk/1271/2/microanalysis.zip
• 17. https://archive.researchdata.leeds.ac.uk/1271/2/microanalysis.zip
• 18. https://archive.researchdata.leeds.ac.uk/1271/2/microanalysis.zip
• 19. https://archive.researchdata.leeds.ac.uk/1271/2/microanalysis.zip
• 20. https://archive.researchdata.leeds.ac.uk/1271/3/EDX.zip
• 21. https://archive.researchdata.leeds.ac.uk/1271/3/EDX.zip
• 22. https://archive.researchdata.leeds.ac.uk/1271/3/EDX.zip
• 23. https://archive.researchdata.leeds.ac.uk/1271/3/EDX.zip
• 24. https://archive.researchdata.leeds.ac.uk/1271/4/crystal.zip
• 25. https://archive.researchdata.leeds.ac.uk/1271/4/crystal.zip
• 26. https://archive.researchdata.leeds.ac.uk/1271/4/crystal.zip
• 27. https://archive.researchdata.leeds.ac.uk/1271/4/crystal.zip
• 28. https://archive.researchdata.leeds.ac.uk/1271/5/XRPD.zip
• 29. https://archive.researchdata.leeds.ac.uk/1271/5/XRPD.zip
• 30. https://archive.researchdata.leeds.ac.uk/1271/5/XRPD.zip
• 31. https://archive.researchdata.leeds.ac.uk/1271/5/XRPD.zip
• 32. https://archive.researchdata.leeds.ac.uk/1271/6/SQUID.zip
• 33. https://archive.researchdata.leeds.ac.uk/1271/6/SQUID.zip
• 34. https://archive.researchdata.leeds.ac.uk/1271/6/SQUID.zip
• 35. https://archive.researchdata.leeds.ac.uk/1271/6/SQUID.zip
• 36. https://archive.researchdata.leeds.ac.uk/1271/7/DFT.zip
• 37. https://archive.researchdata.leeds.ac.uk/1271/7/DFT.zip
• 38. https://archive.researchdata.leeds.ac.uk/1271/7/DFT.zip
• 39. https://archive.researchdata.leeds.ac.uk/1271/7/DFT.zip