Research Data Leeds Repository

Citation

Halcrow, Malcolm A. and Kulmaczewski, Rafał and Armstrong, Isaac T. and Catchpole, Pip and Ratcliffe, Emily S. J. and Babu Vasili, Hari and Warriner, Stuart L. and Cespedes, Oscar (2022) Data to support study of Di-Iron(II) [2+2] Helicates of Bis-(Dipyrazolylpyridine) Ligands – the Influence of the Ligand Linker Group on Spin State Properties. University of Leeds. [Dataset] https://doi.org/10.5518/1205

Dataset description

A diiron(II) complex has been crystallised in three different helicate conformations, which differ in the torsions of the butane-1,4-diyl ligand linker groups. The crystals exhibit a range of spin state properties, including stepwise spin-crossover of the two iron atoms. A related ligand with a rigid pyrid-2,6-diyl spacer forms more a distorted, high-spin diiron(II) helicate structure.

Keywords:	iron; N-donor ligands; spin-crossover; helicate; self-assembly.
Subjects:	F000 - Physical sciences > F100 - Chemistry
Divisions:	Faculty of Engineering and Physical Sciences > School of Chemistry
Related resources:	Location Type https://doi.org/10.1002/chem.202202578 Publication https://eprints.whiterose.ac.uk/193454/ Publication
License:	Creative Commons Attribution 4.0 International (CC BY 4.0)
Date deposited:	16 Nov 2022 14:32
URI:	https://archive.researchdata.leeds.ac.uk/id/eprint/1045
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 Kulmaczewski, Rafał https://orcid.org/0000-0002-3855-4530 University of Leeds https://ror.org/024mrxd33 ror Armstrong, Isaac T. University of Leeds https://ror.org/024mrxd33 ror Catchpole, Pip https://orcid.org/0000-0003-3048-060X University of Leeds https://ror.org/024mrxd33 ror Ratcliffe, Emily S. J. University of Leeds https://ror.org/024mrxd33 ror Babu Vasili, Hari https://orcid.org/0000-0002-3356-6436 University of Leeds https://ror.org/024mrxd33 ror Warriner, Stuart L. https://orcid.org/0000-0002-7589-6011 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 Grant numbers: EP/K012568/1 Publication date: 2022 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 07:51

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Documentation

compound naming and metadata [286kB] compound naming and metadata [286kB] compound naming and metadata [286kB] 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: 286kB

Data

Elemental microanayses [119kB] Elemental microanayses [119kB] Elemental microanayses [119kB] Security: 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: 119kB

Single crystal X-ray diffraction [7MB] Single crystal X-ray diffraction [7MB] Single crystal X-ray diffraction [7MB] 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: 7MB

X-ray powder diffraction [605kB] X-ray powder diffraction [605kB] X-ray powder diffraction [605kB] 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: 605kB

Nuclear magnetic resonance [8MB] Nuclear magnetic resonance [8MB] Nuclear magnetic resonance [8MB] 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: 8MB

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

Mass spectra [1MB] Mass spectra [1MB] Mass spectra [1MB] 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: 1MB

Density functional calculations [312MB] Density functional calculations [312MB] Density functional calculations [312MB] 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: 312MB