Research Data Leeds Repository

Data to support study of Influence of Ligand Substituent Conformation on the Spin State of an Iron(II)/Di(pyrazol-1-yl)pyridine Complex

Halcrow, Malcolm A and Kulmaczewski, Rafał and Howard, Mark J (2021) Data to support study of Influence of Ligand Substituent Conformation on the Spin State of an Iron(II)/Di(pyrazol-1-yl)pyridine Complex. University of Leeds. [Dataset] https://doi.org/10.5518/961

Dataset description

The solution-phase spin-crossover temperature in iron(II)/4-alkylsulfanyl-2,6-di{pyrazol-1-yl}pyridine complexes is influenced by the conformation of the SMe, SiPr or StBu alkylsulfanyl substituents.

Keywords:	iron; N-donor ligands; spin-crossover; magnetic measurements; density functional calculations
Subjects:	F000 - Physical sciences > F100 - Chemistry
Divisions:	Faculty of Mathematics and Physical Sciences > School of Chemistry
Related resources:	Location Type http://doi.org/10.1039/d1dt00590a Publication Publication
License:	Creative Commons Attribution 4.0 International (CC BY 4.0)
Date deposited:	01 Mar 2021 11:04
URI:	http://archive.researchdata.leeds.ac.uk/id/eprint/818
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 Kulmaczewski, Rafał https://orcid.org/0000-0002-3855-4530 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 Type of data: Dataset Contributors: Contribution Name ORCID Other ID Email Primary affiliation Primary affiliation ID Primary affiliation ID type Secondary affiliation Secondary affiliation ID Secondary affiliation ID type en Research funders: EPSRC Grant numbers: EP/K012568/1 Publication date: 2021 Resource language: English Metadata language: English Research project title: Switchable molecular crystals Publisher: University of Leeds Contact Email Address: m.a.halcrow@leeds.ac.uk Last Modified: 01 Mar 2021 23:35

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Documentation

compound naming and metadata [285kB] compound naming and metadata [285kB] compound naming and metadata [285kB] 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: 285kB

Data

Magnetic susceptibility measurements [6MB] Magnetic susceptibility measurements [6MB] Magnetic susceptibility measurements [6MB] 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: 6MB

Density functional calculations [83MB] Density functional calculations [83MB] Density functional calculations [83MB] 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: 83MB