Research Data Leeds Repository

Citation

Kulmaczewski, Rafał and Halcrow, Malcolm A. (2023) Data to Support Iron(II) Complexes of 2,6-Bis(imidazo[1,2?a]pyridin-2-yl)pyridine and Related Ligands with Annelated Distal Heterocyclic Donors. University of Leeds. [Dataset] https://doi.org/10.5518/1413

Dataset description

Complexes of the title ligand and two of its derivatives are mostly high-spin in the solid state, but exhibit thermal spin-crossover equilibria in solution with a ligand-centred room-temperature emission.

Keywords:	iron; N-donor ligands; magnetic measurements; fluorescence; DFT calculations
Divisions:	Faculty of Engineering and Physical Sciences > School of Chemistry
Related resources:	Location Type https://doi.org/10.1039/d3dt02747c Publication https://eprints.whiterose.ac.uk/203838/ Publication
License:	Creative Commons Attribution 4.0 International (CC BY 4.0)
Date deposited:	03 Oct 2023 12:31
URI:	https://archive.researchdata.leeds.ac.uk/id/eprint/1162
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 Kulmaczewski, Rafał https://orcid.org/0000-0002-3855-4530 University of Leeds https://ror.org/024mrxd33 ror Halcrow, Malcolm A. https://orcid.org/0000-0001-7491-9034 University of Leeds https://ror.org/024mrxd33 ror Type of data: Dataset Research funders: EPSRC Grant numbers: EP/K012568/1 Publication date: 2023 Resource language: English Metadata language: English Research project title: Switchable molecular crystals Publisher: University of Leeds Contact email: m.a.halcrow@leeds.ac.uk Last Modified: 03 Sep 2024 07:46

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Documentation

compound naming and metadata [1MB] compound naming and metadata [1MB] compound naming and metadata [1MB] 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: 1MB

Data

NMR spectra [8MB] NMR spectra [8MB] NMR spectra [8MB] Security: Anyone File name: NMR.zip Content type: Data Description: Raw and processed data Mime-Type: application/zip License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 8MB

Electrospray mass spectra [4MB] Electrospray mass spectra [4MB] Electrospray mass spectra [4MB] Security: Anyone File name: ESMS.zip Content type: Data Description: Plotted spectra Mime-Type: application/zip License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 4MB

Elemental microanayses [8MB] Elemental microanayses [8MB] Elemental microanayses [8MB] Security: Anyone File name: Microanalysis.zip Content type: Data Description: Elemental microanalyses Mime-Type: application/zip License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 8MB

Single crystal X-ray diffraction [5MB] Single crystal X-ray diffraction [5MB] Single crystal X-ray diffraction [5MB] Security: Anyone File name: crystal.zip Content type: Data Description: SHELXL refinement files Mime-Type: application/zip License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 5MB

X-ray powder diffraction [562kB] X-ray powder diffraction [562kB] X-ray powder diffraction [562kB] Security: Anyone File name: XRPD.zip Content type: Data Description: Exported raw data Mime-Type: application/zip License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 562kB

Solid state magnetic susceptibility measurements [1MB] Solid state magnetic susceptibility measurements [1MB] Solid state magnetic susceptibility measurements [1MB] Security: Anyone File name: SQUID.zip Content type: Data Description: Raw and processed data Mime-Type: application/zip License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 1MB

Solution magnetic susceptibility measurements [28MB] Solution magnetic susceptibility measurements [28MB] Solution magnetic susceptibility measurements [28MB] Security: Anyone File name: Evans.zip Content type: Data Description: Raw and processed data Mime-Type: application/zip License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 28MB

UV/visible absorption and emission spectra [666kB] UV/visible absorption and emission spectra [666kB] UV/visible absorption and emission spectra [666kB] Security: Anyone File name: UVvis.zip Content type: Data Description: Exported spectra Mime-Type: application/zip File size: 666kB

Density functional calculations [650MB] Density functional calculations [650MB] Density functional calculations [650MB] Security: Anyone File name: DFT.zip Content type: Data Description: SPARTAN files Mime-Type: application/zip License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 650MB