Research Data Leeds Repository

Data to support study of Structural transformations and spin-crossover in [FeL2]2+ salts (L = 4-{tertbutylsulfanyl}-2,6-di{pyrazol-1-yl}pyridine) − the influence of bulky ligand substituents

Citation

Halcrow, Malcolm A. and Kulmaczewski, Rafał and Bamiduro, Faith and Cespedes, Oscar (2020) Data to support study of Structural transformations and spin-crossover in [FeL2]2+ salts (L = 4-{tertbutylsulfanyl}-2,6-di{pyrazol-1-yl}pyridine) − the influence of bulky ligand substituents. University of Leeds. [Dataset] https://doi.org/10.5518/910¹

Dataset description

Desolvation of [FeL2][BF4]2·xMeNO2 occurs via an intermediate phase, exhibiting hysteretic spin-crossover (SCO) with a reverse step in its warming branch. Incomplete SCO in the final product phase reflects disorder of an L ligand. [FeL2][BF4]2·yMe2CO contains five complex cations per asymmetric unit, four of which undergo gradual SCO in at least two discrete steps.

Keywords:	iron; N-donor ligands; spin-crossover; symmetry-breaking; X-ray crystallography
Subjects:	F000 - Physical sciences > F100 - Chemistry2
Divisions:	Faculty of Engineering and Physical Sciences > School of Chemistry3 Faculty of Engineering and Physical Sciences > School of Physics and Astronomy4
Related resources:	Location Type https://doi.org/10.1002/chem.2020040725 Publication https://eprints.whiterose.ac.uk/166874/6 Publication
License:	Creative Commons Attribution 4.0 International (CC BY 4.0)
Date deposited:	26 Oct 2020 17:30
URI:	https://archive.researchdata.leeds.ac.uk/id/eprint/7647
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/0000-0001-7491-90348 University of Leeds https://ror.org/024mrxd33 ror Kulmaczewski, Rafał https://orcid.org/0000-0002-3855-45309 University of Leeds https://ror.org/024mrxd33 ror Bamiduro, Faith https://orcid.org/0000-0002-1914-573110 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 Type of data: Dataset Research funders: Leverhulme Trust, EPSRC Grant numbers: RPG-2015-095, EP/K012568/1 Publication date: 2020 Resource language: English Metadata language: English Research project title: Exploiting a spin-crossover module, Switchable molecular crystals Publisher: University of Leeds Contact email: m.a.halcrow@leeds.ac.uk12 Last Modified: 08 Jan 2025 12:12

Files

Documentation

Compound naming and metadata [127kB] 13 Compound naming and metadata [127kB] 14 Compound naming and metadata [127kB] 15 Security: Anyone File name: readme.pdf16 Content type: Documentation Mime-Type: application/pdf License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 127kB

Data

Elemental microanayses [16MB] 17 Elemental microanayses [16MB] 18 Elemental microanayses [16MB] 19 Security: Anyone File name: microanalysis.zip20 Content type: Data Mime-Type: application/zip License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 16MB

Single crystal X-ray diffraction [22MB] 21 Single crystal X-ray diffraction [22MB] 22 Single crystal X-ray diffraction [22MB] 23 Security: Anyone File name: crystal.zip24 Content type: Data Mime-Type: application/zip License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 22MB

X-ray powder diffraction [2MB] 25 X-ray powder diffraction [2MB] 26 X-ray powder diffraction [2MB] 27 Security: Anyone File name: XRPD.zip28 Content type: Data Mime-Type: application/zip License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 2MB

Nuclear magnetic resonance [1MB] 29 Nuclear magnetic resonance [1MB] 30 Nuclear magnetic resonance [1MB] 31 Security: Anyone File name: NMR.zip32 Content type: Data Mime-Type: application/zip License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 1MB

Magnetic susceptibility measurements [7MB] 33 Magnetic susceptibility measurements [7MB] 34 Magnetic susceptibility measurements [7MB] 35 Security: Anyone File name: SQUID.zip36 Content type: Data Mime-Type: application/zip License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 7MB

Mass spectra [52kB] 37 Mass spectra [52kB] 38 Mass spectra [52kB] 39 Security: Anyone File name: ESMS.zip40 Content type: Data Mime-Type: application/zip License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 52kB

Thermogravimetric analyses [773kB] 41 Thermogravimetric analyses [773kB] 42 Thermogravimetric analyses [773kB] 43 Security: Anyone File name: TGA.zip44 Content type: Data Mime-Type: application/zip License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 773kB

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• 3. https://archive.researchdata.leeds.ac.uk/view/divisions/CHEM/
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• 10. https://orcid.org/0000-0002-1914-5731
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• 14. https://archive.researchdata.leeds.ac.uk/764/1/readme.pdf
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• 24. https://archive.researchdata.leeds.ac.uk/764/3/crystal.zip
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• 32. https://archive.researchdata.leeds.ac.uk/764/5/NMR.zip
• 33. https://archive.researchdata.leeds.ac.uk/764/6/SQUID.zip
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• 37. https://archive.researchdata.leeds.ac.uk/764/7/ESMS.zip
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• 39. https://archive.researchdata.leeds.ac.uk/764/7/ESMS.zip
• 40. https://archive.researchdata.leeds.ac.uk/764/7/ESMS.zip
• 41. https://archive.researchdata.leeds.ac.uk/764/8/TGA.zip
• 42. https://archive.researchdata.leeds.ac.uk/764/8/TGA.zip
• 43. https://archive.researchdata.leeds.ac.uk/764/8/TGA.zip
• 44. https://archive.researchdata.leeds.ac.uk/764/8/TGA.zip