Research Data Leeds Repository

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

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 Mathematics and Physical Sciences > School of Chemistry
Related resources:	Location Type https://doi.org/10.1002/chem.202202578 Publication
License:	Creative Commons Attribution 4.0 International (CC BY 4.0)
Date deposited:	16 Nov 2022 14:32
URI:	http://archive.researchdata.leeds.ac.uk/id/eprint/1045
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 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 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 EP/K012568/1 Switchable molecular crystals Research funders: EPSRC Publication date: 2022 Resource language: English Publisher: University of Leeds Contact Email Address: m.a.halcrow@leeds.ac.uk Last Modified: 16 Nov 2022 23:35

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Documentation

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

Data

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

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

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

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

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

Mass spectra [1MB] Mass spectra [1MB] Mass spectra [1MB] Visible to: 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] 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: 312MB