Research Data Leeds Repository

Citation

Sephton, Holly E. and Watson, Rhiannon L. and Shahid, Namrah and Pask, Christopher M. and Vasili, Hari Babu and Baker, Daniel and Saha, Dipankar and Capel Berdiell, Izar and Cespedes, Oscar and Halcrow, Malcolm A. (2025) Data to Support The Impact of Whole-Molecule Disorder on Spin-Crossover in a Family of Isomorphous Molecular Crystals. University of Leeds. [Dataset] https://doi.org/10.5518/1625

Dataset description

Seven iron(II) complex salts, of 2,6-di(pyrazol-1-yl)pyridines bearing a substituent at one pyrazolyl C4 position, are isomorphous but show a variety of spincrossover behaviours. Crystal structures show disorder of the two ligand substituents around the four pyrazolyl groups in the molecules, which can lead to resolvable wholemolecule disorder as shown. Unusual discontinuities in the more abrupt spin-transitions may arise from heterogeneous lattice sites within the cooperative SCO material.

Divisions:	Faculty of Engineering and Physical Sciences > School of Chemistry Faculty of Engineering and Physical Sciences > School of Physics and Astronomy
Related resources:	Location Type https://doi.org/10.1039/D5SC00090D Publication
License:	Creative Commons Attribution 4.0 International (CC BY 4.0)
Date deposited:	10 Apr 2025 13:59
URI:	https://archive.researchdata.leeds.ac.uk/id/eprint/1394
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 Sephton, Holly E. University of Leeds https://ror.org/024mrxd33 ror Watson, Rhiannon L. University of Leeds https://ror.org/024mrxd33 ror Shahid, Namrah https://orcid.org/0000-0002-8090-7619 University of Leeds https://ror.org/024mrxd33 ror Durham University https://ror.org/01v29qb04 ror Pask, Christopher M. https://orcid.org/0000-0002-2241-5069 University of Leeds https://ror.org/024mrxd33 ror Vasili, Hari Babu https://orcid.org/0000-0002-3356-6436 University of Leeds https://ror.org/024mrxd33 ror Baker, Daniel https://orcid.org/0000-0002-5145-3320 University of Leeds https://ror.org/024mrxd33 ror Saha, Dipankar https://orcid.org/0000-0002-2197-2568 University of Oslo https://ror.org/01xtthb56 ror Capel Berdiell, Izar https://orcid.org/0000-0003-3828-7097 University of Oslo https://ror.org/01xtthb56 ror Cespedes, Oscar https://orcid.org/0000-0002-5249-9523 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, Diamond Light Source, Research Council of Norway Grant numbers: EP/N509681/1, CY26879, 208896 Publication date: 2025 Resource language: English Metadata language: English Research project title: DTP studentship, Metallo-Supramolecular and Functional Complexes, Norwegian Center for X-ray Diffraction and Scattering (RECX) Publisher: University of Leeds Last Modified: 10 Apr 2025 14:15

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Compound naming and metadata [823kB] Compound naming and metadata [823kB] Compound naming and metadata [823kB] Security: Anyone File name: readme.pdf Content type: Documentation Mime-Type: readme.pdf License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 823kB

Data

Elemental microanalyses [414kB] Elemental microanalyses [414kB] Elemental microanalyses [414kB] Security: Anyone File name: Microanalysis.zip Content type: Data Description: Microanalysis results Mime-Type: application/zip License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 414kB

NMR spectra [7MB] NMR spectra [7MB] NMR spectra [7MB] Security: Anyone File name: NMR.zip Content type: Data Description: Raw and processed spectra Mime-Type: application/zip License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 7MB

Electrospray mass spectra [133kB] Electrospray mass spectra [133kB] Electrospray mass spectra [133kB] 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: 133kB

Magnetic susceptibility data [3MB] Magnetic susceptibility data [3MB] Magnetic susceptibility data [3MB] 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: 3MB

Room temperature X-ray powder diffraction data [463kB] Room temperature X-ray powder diffraction data [463kB] Room temperature X-ray powder diffraction data [463kB] Security: Anyone File name: XRPD_RT.zip Content type: Data Description: Raw and simulated data Mime-Type: application/zip License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 463kB

Variable temperature X-ray powder diffraction data [8MB] Variable temperature X-ray powder diffraction data [8MB] Variable temperature X-ray powder diffraction data [8MB] Security: Anyone File name: XRPD_VT.zip Content type: Data Description: Plotted data (Origin files) Mime-Type: application/zip License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 8MB

Differential scanning calorimetry [3MB] Differential scanning calorimetry [3MB] Differential scanning calorimetry [3MB] Security: Anyone File name: DSC.zip Content type: Data Description: Raw and plotted data Mime-Type: DSC.zip License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 3MB

Single crystal X-ray diffraction [6MB] Single crystal X-ray diffraction [6MB] Single crystal X-ray diffraction [6MB] Security: Anyone File name: crystal.zip Content type: Data Description: SHELXL refinement files Mime-Type: crystal.zip License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 6MB