Research Data Leeds Repository

Citation

Halcrow, Malcolm A., Capel Berdiell, Izar, Davies, Daniel J., Woodworth, Jack, Kulmaczewski, Rafał and Cespedes, Oscar (2021) Data to support study of The Structures and Spin States of Iron(II) Complexes of Isomeric 2,6-Di(1,2,3-triazolyl)pyridine Ligands. University of Leeds. [Dataset] https://doi.org/10.5518/1042

Dataset description

Different isomers of the title ligands coordinate to iron(II) in monodentate or tridentate fashion, leading to complexes with a variety of spin state properties.

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.1c02404 Publication https://eprints.whiterose.ac.uk/178329/ Publication
License:	Creative Commons Attribution 4.0 International (CC BY 4.0)
Date deposited:	08 Sep 2021 10:44
URI:	https://archive.researchdata.leeds.ac.uk/id/eprint/887
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/0000-0001-7491-9034 University of Leeds https://ror.org/024mrxd33 ror Capel Berdiell, Izar https://orcid.org/0000-0003-3828-7097 University of Leeds https://ror.org/024mrxd33 ror Davies, Daniel J. University of Leeds https://ror.org/024mrxd33 ror Woodworth, Jack University of Leeds https://ror.org/024mrxd33 ror Kulmaczewski, Rafał https://orcid.org/0000-0002-3855-4530 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 Type of data: Dataset Research funders: EPSRC, Leverhulme Trust Grant numbers: EP/K012568/1, RPG-2015-095 Publication date: 2021 Resource language: English Metadata language: English Research project title: Switchable Molecular Crystals, Exploiting a Spin-Crossover Module Publisher: University of Leeds Contact email: m.a.halcrow@leeds.ac.uk Last Modified: 03 Sep 2024 08:54

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Documentation

Compound naming and metadata [792kB] Compound naming and metadata [792kB] Compound naming and metadata [792kB] Security: 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: 792kB

Data

Elemental microanalyses [5MB] Elemental microanalyses [5MB] Elemental microanalyses [5MB] Security: Anyone File name: microanalysis.pdf Content type: Data Mime-Type: application/pdf License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 5MB

Single crystal X-ray diffraction [8MB] Single crystal X-ray diffraction [8MB] Single crystal X-ray diffraction [8MB] Security: 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: 8MB

X-ray powder diffraction [497kB] X-ray powder diffraction [497kB] X-ray powder diffraction [497kB] Security: 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: 497kB

Nuclear magnetic resonance [6MB] Nuclear magnetic resonance [6MB] Nuclear magnetic resonance [6MB] Security: 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: 6MB

Mass spectra [517kB] Mass spectra [517kB] Mass spectra [517kB] Security: 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: 517kB

Magnetic susceptibility measurements [1MB] Magnetic susceptibility measurements [1MB] Magnetic susceptibility measurements [1MB] Security: 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: 1MB

Solution magnetic measurements [31MB] Solution magnetic measurements [31MB] Solution magnetic measurements [31MB] Security: 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: 31MB

Density functional calculations [212MB] Density functional calculations [212MB] Density functional calculations [212MB] Security: 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: 212MB