Research Data Leeds Repository

Data to support study of The Spin States of Diastereomeric Iron(II)/Bis[2,6-Di(thiazolin-2-yl)-pyridine] (ThioPyBox) Complexes, and a Comparison with the Corresponding PyBox Derivatives

Halcrow, Malcolm A and Shahid, Namrah and Burrows, Kay E. and Howard, Mark J. and Pask, Christopher M. and Cespedes, Oscar and McGowan, Patrick C. (2021) Data to support study of The Spin States of Diastereomeric Iron(II)/Bis[2,6-Di(thiazolin-2-yl)-pyridine] (ThioPyBox) Complexes, and a Comparison with the Corresponding PyBox Derivatives. University of Leeds. [Dataset] https://doi.org/10.5518/1028

Dataset description

Diastereomeric [Fe(L1R)2][ClO4]2 (R = Ph, iPr) iron(II)/ThioPyBox derivatives show a larger discrimination of their spin states than the corresponding [Fe(L2R)2][ClO4]2 PyBox complexes

Keywords:	iron; N-donor ligands; X-ray crystallography; magnetic measurements; DFT calculations
Subjects:	F000 - Physical sciences > F100 - Chemistry
Divisions:	Faculty of Engineering and Physical Sciences > School of Chemistry
Related resources:	Location Type https://doi.org/10.1021/acs.inorgchem.1c01988 Publication
License:	Creative Commons Attribution 4.0 International (CC BY 4.0)
Date deposited:	01 Sep 2021 14:32
URI:	http://archive.researchdata.leeds.ac.uk/id/eprint/883
Additional details Additional details Creators: 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/0000-0001-7491-9034 University of Leeds https://ror.org/024mrxd33 ROR Shahid, Namrah https://orcid.org/0000-0002-8090-7619 University of Leeds https://ror.org/024mrxd33 ROR Burrows, Kay E. https://orcid.org/0000-0002-5485-6256 University of Leeds https://ror.org/024mrxd33 ROR Howard, Mark J. https://orcid.org/0000-0002-0762-2887 University of Leeds https://ror.org/024mrxd33 ROR Pask, Christopher M. https://orcid.org/0000-0002-2241-5069 University of Leeds https://ror.org/024mrxd33 ROR Cespedes, Oscar https://orcid.org/0000-0002-5249-9523 University of Leeds https://ror.org/024mrxd33 ROR McGowan, Patrick C. University of Leeds https://ror.org/024mrxd33 ROR Type of data: Dataset Research funders: EPSRC, Leverhulme Trust Grant numbers: EP/N509681/1, RPG-2015-095 Publication date: 2021 Resource language: English Metadata language: English Research project title: DTP studentship, Exploiting a Spin-Crossover Module Publisher: University of Leeds Contact Email Address: m.a.halcrow@leeds.ac.uk Last Modified: 01 Sep 2021 22:35

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Documentation

compound naming and metadata [879kB] compound naming and metadata [879kB] compound naming and metadata [879kB] Visible to: Anyone File name: readme.pdf Content type: Documentation Mime-Type: application/pdf License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 879kB

Data

Elemental microanayses [1MB] Elemental microanayses [1MB] Elemental microanayses [1MB] Visible to: Anyone File name: microanalysis.zip Content type: Data Mime-Type: application/zip License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 1MB

Single crystal X-ray diffraction [13MB] Single crystal X-ray diffraction [13MB] Single crystal X-ray diffraction [13MB] Visible to: Anyone File name: crystal.zip Content type: Data Mime-Type: application/zip License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 13MB

X-ray powder diffraction [350kB] X-ray powder diffraction [350kB] X-ray powder diffraction [350kB] Visible to: Anyone File name: XRPD.zip Content type: Data Mime-Type: application/zip License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 350kB

Nuclear magnetic resonance [8MB] Nuclear magnetic resonance [8MB] Nuclear magnetic resonance [8MB] Visible to: Anyone File name: NMR.zip Content type: Data Mime-Type: application/zip License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 8MB

Mass spectra [426kB] Mass spectra [426kB] Mass spectra [426kB] Visible to: Anyone File name: ESMS.zip Content type: Data Mime-Type: application/zip License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 426kB

Magnetic susceptibility measurements [2MB] Magnetic susceptibility measurements [2MB] Magnetic susceptibility measurements [2MB] Visible to: Anyone File name: SQUID.zip Content type: Data Mime-Type: application/zip License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 2MB

Solution magnetic measurements [67MB] Solution magnetic measurements [67MB] Solution magnetic measurements [67MB] Visible to: Anyone File name: Evans.zip Content type: Data Mime-Type: application/zip License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 67MB

Density functional calculations [460MB] Density functional calculations [460MB] Density functional calculations [460MB] Visible to: Anyone File name: DFT.zip Content type: Data Mime-Type: application/zip License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 460MB