Research Data Leeds Repository

Data to support study of Spin-Crossover in a New Iron(II)/Di(pyrazolyl)pyridine Complex with a Terpyridine Embrace Lattice

Citation

Michaels, Evridiki and Capel Berdiell, Izar and Vasili, Hari Babu and Pask, Christopher M. and Howard, Mark J. and Cespedes, Oscar and Halcrow, Malcolm A. (2022) Data to support study of Spin-Crossover in a New Iron(II)/Di(pyrazolyl)pyridine Complex with a Terpyridine Embrace Lattice. University of Leeds. [Dataset] https://doi.org/10.5518/1229¹

Dataset description

[FeL2]X2 ( L = 2,6-di{4-fluoropyrazol-1-yl}pyridine) exhibit hysteretic spin-transitions at T½ = 164 (X = BF4) and 148 K (X = ClO4). The perchlorate salt shows efficient TIESST below 120 K, and was characterized in its thermally trapped high-spin form, as well as in its thermodynamic high- and low-spin states.

Keywords:	iron; N-donor ligands; spin-crossover; spin state trapping; crystal engineering
Subjects:	F000 - Physical sciences > F100 - Chemistry2
Divisions:	Faculty of Engineering and Physical Sciences > School of Chemistry3
Related resources:	Location Type https://doi.org/10.1021/acs.cgd.2c009804 Publication https://eprints.whiterose.ac.uk/191436/5 Publication
License:	Creative Commons Attribution 4.0 International (CC BY 4.0)
Date deposited:	30 Sep 2022 14:22
URI:	https://archive.researchdata.leeds.ac.uk/id/eprint/10286
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 Michaels, Evridiki University of Leeds https://ror.org/024mrxd33 ror Capel Berdiell, Izar https://orcid.org/0000-0003-3828-70977 University of Oslo https://ror.org/01xtthb56 ror Vasili, Hari Babu https://orcid.org/0000-0002-3356-64368 University of Leeds https://ror.org/024mrxd33 ror Pask, Christopher M. https://orcid.org/0000-0002-2241-50699 University of Leeds https://ror.org/024mrxd33 ror Howard, Mark J. https://orcid.org/0000-0002-0762-288710 University of Leeds https://ror.org/024mrxd33 ror Cespedes, Oscar https://orcid.org/0000-0002-5249-952311 University of Leeds https://ror.org/024mrxd33 ror Halcrow, Malcolm A. https://orcid.org/0000-0001-7491-903412 University of Leeds https://ror.org/024mrxd33 ror Type of data: Dataset Research funders: Research Council of Norway, University of Leeds Grant numbers: 301619 Publication date: 2022 Resource language: English Metadata language: English Research project title: TomoCAT Publisher: University of Leeds Contact email: m.a.halcrow@leeds.ac.uk13 Last Modified: 07 Nov 2024 13:09

Files

Documentation

compound naming and metadata [67kB] 14 compound naming and metadata [67kB] 15 compound naming and metadata [67kB] 16 Security: Anyone File name: readme.pdf17 Content type: Documentation Mime-Type: application/pdf License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 67kB

Data

Elemental microanayses [27kB] 18 Elemental microanayses [27kB] 19 Elemental microanayses [27kB] 20 Security: Anyone File name: microanalysis.zip21 Content type: Data Description: CHN micronalyses Mime-Type: application/zip License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 27kB

Single crystal X-ray diffraction [2MB] 22 Single crystal X-ray diffraction [2MB] 23 Single crystal X-ray diffraction [2MB] 24 Security: Anyone File name: crystal.zip25 Content type: Data Description: diffraction data and SHELX refinement files Mime-Type: application/zip License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 2MB

X-ray powder diffraction [445kB] 26 X-ray powder diffraction [445kB] 27 X-ray powder diffraction [445kB] 28 Security: Anyone File name: XRPD.zip29 Content type: Data Description: measured and simulated Mime-Type: application/zip License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 445kB

Nuclear magnetic resonance [2MB] 30 Nuclear magnetic resonance [2MB] 31 Nuclear magnetic resonance [2MB] 32 Security: Anyone File name: NMR.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: 2MB

Magnetic susceptibility measurements [3MB] 34 Magnetic susceptibility measurements [3MB] 35 Magnetic susceptibility measurements [3MB] 36 Security: Anyone File name: SQUID.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: 3MB

Solution magnetic measurements [11MB] 38 Solution magnetic measurements [11MB] 39 Solution magnetic measurements [11MB] 40 Security: Anyone File name: Evans.zip41 Content type: Data Description: raw NMR spectra and processed data Mime-Type: application/zip License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 11MB

Mass spectra [35kB] 42 Mass spectra [35kB] 43 Mass spectra [35kB] 44 Security: Anyone File name: ESMS.zip45 Content type: Data Description: plotted spectrum Mime-Type: application/zip License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 35kB

• 1. https://doi.org/10.5518/1229
• 2. https://archive.researchdata.leeds.ac.uk/view/subjects/F100.html
• 3. https://archive.researchdata.leeds.ac.uk/view/divisions/CHEM/
• 4. https://doi.org/10.1021/acs.cgd.2c00980
• 5. https://eprints.whiterose.ac.uk/191436/
• 6. https://archive.researchdata.leeds.ac.uk/id/eprint/1028
• 7. https://orcid.org/0000-0003-3828-7097
• 8. https://orcid.org/0000-0002-3356-6436
• 9. https://orcid.org/0000-0002-2241-5069
• 10. https://orcid.org/0000-0002-0762-2887
• 11. https://orcid.org/0000-0002-5249-9523
• 12. https://orcid.org/0000-0001-7491-9034
• 13. mailto:m.a.halcrow@leeds.ac.uk
• 14. https://archive.researchdata.leeds.ac.uk/1028/1/readme.pdf
• 15. https://archive.researchdata.leeds.ac.uk/1028/1/readme.pdf
• 16. https://archive.researchdata.leeds.ac.uk/1028/1/readme.pdf
• 17. https://archive.researchdata.leeds.ac.uk/1028/1/readme.pdf
• 18. https://archive.researchdata.leeds.ac.uk/1028/2/microanalysis.zip
• 19. https://archive.researchdata.leeds.ac.uk/1028/2/microanalysis.zip
• 20. https://archive.researchdata.leeds.ac.uk/1028/2/microanalysis.zip
• 21. https://archive.researchdata.leeds.ac.uk/1028/2/microanalysis.zip
• 22. https://archive.researchdata.leeds.ac.uk/1028/3/crystal.zip
• 23. https://archive.researchdata.leeds.ac.uk/1028/3/crystal.zip
• 24. https://archive.researchdata.leeds.ac.uk/1028/3/crystal.zip
• 25. https://archive.researchdata.leeds.ac.uk/1028/3/crystal.zip
• 26. https://archive.researchdata.leeds.ac.uk/1028/4/XRPD.zip
• 27. https://archive.researchdata.leeds.ac.uk/1028/4/XRPD.zip
• 28. https://archive.researchdata.leeds.ac.uk/1028/4/XRPD.zip
• 29. https://archive.researchdata.leeds.ac.uk/1028/4/XRPD.zip
• 30. https://archive.researchdata.leeds.ac.uk/1028/5/NMR.zip
• 31. https://archive.researchdata.leeds.ac.uk/1028/5/NMR.zip
• 32. https://archive.researchdata.leeds.ac.uk/1028/5/NMR.zip
• 33. https://archive.researchdata.leeds.ac.uk/1028/5/NMR.zip
• 34. https://archive.researchdata.leeds.ac.uk/1028/6/SQUID.zip
• 35. https://archive.researchdata.leeds.ac.uk/1028/6/SQUID.zip
• 36. https://archive.researchdata.leeds.ac.uk/1028/6/SQUID.zip
• 37. https://archive.researchdata.leeds.ac.uk/1028/6/SQUID.zip
• 38. https://archive.researchdata.leeds.ac.uk/1028/7/Evans.zip
• 39. https://archive.researchdata.leeds.ac.uk/1028/7/Evans.zip
• 40. https://archive.researchdata.leeds.ac.uk/1028/7/Evans.zip
• 41. https://archive.researchdata.leeds.ac.uk/1028/7/Evans.zip
• 42. https://archive.researchdata.leeds.ac.uk/1028/8/ESMS.zip
• 43. https://archive.researchdata.leeds.ac.uk/1028/8/ESMS.zip
• 44. https://archive.researchdata.leeds.ac.uk/1028/8/ESMS.zip
• 45. https://archive.researchdata.leeds.ac.uk/1028/8/ESMS.zip