Research Data Leeds Repository

Data to support study of Heteroleptic Iron(II) Complexes of Chiral 2,6-Bis(oxazolin-2-yl)-pyridine (PyBox) and 2,6-Bis(thiazolin-2-yl)pyridine Ligands ‒ the Interplay of Two Different Ligands on the Metal Ion Spin State

Halcrow, Malcolm A and Shahid, Namrah and Burrows, Kay E. and Pask, Christopher M. and Cespedes, Oscar and Howard, Mark J. and McGowan, Patrick C. (2022) Data to support study of Heteroleptic Iron(II) Complexes of Chiral 2,6-Bis(oxazolin-2-yl)-pyridine (PyBox) and 2,6-Bis(thiazolin-2-yl)pyridine Ligands ‒ the Interplay of Two Different Ligands on the Metal Ion Spin State. University of Leeds. [Dataset] https://doi.org/10.5518/1113

Dataset description

The spin-crossover properties of [Fe(LR)L][ClO4]2 (LR = a chiral PyBox {L1R} or ThioPyBox {L2R} derivative) show subtle differences depending on the tridentate ‘L’ co-ligand.

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/10.1039/d2dt00393g Publication
License:	Creative Commons Attribution 4.0 International (CC BY 4.0)
Date deposited:	16 Mar 2022 09:51
URI:	http://archive.researchdata.leeds.ac.uk/id/eprint/941
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 Durham University https://ror.org/01v29qb04 ROR Burrows, Kay E. https://orcid.org/0000-0002-5485-6256 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/0000-0002-0762-2887 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 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: 2022 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: 16 Mar 2022 23:35

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Documentation

Compound naming and metadata [617kB] Compound naming and metadata [617kB] Compound naming and metadata [617kB] 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: 617kB

Data

Elemental microanayses [419kB] Elemental microanayses [419kB] Elemental microanayses [419kB] 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: 419kB

Single crystal X-ray diffraction [5MB] Single crystal X-ray diffraction [5MB] Single crystal X-ray diffraction [5MB] 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: 5MB

X-ray powder diffraction [609kB] X-ray powder diffraction [609kB] X-ray powder diffraction [609kB] 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: 609kB

Nuclear magnetic resonance [14MB] Nuclear magnetic resonance [14MB] Nuclear magnetic resonance [14MB] 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: 14MB

Magnetic susceptibility measurements [4MB] Magnetic susceptibility measurements [4MB] Magnetic susceptibility measurements [4MB] 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: 4MB

Solution magnetic measurements [159MB] Solution magnetic measurements [159MB] Solution magnetic measurements [159MB] 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: 159MB

Density functional calculations [302MB] Density functional calculations [302MB] Density functional calculations [302MB] 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: 302MB