Research Data Leeds Repository

Citation

Halcrow, Malcolm A. and Vasili, Hari Babu and Pask, Christopher M. and Kulak, Alexander N. and Cespedes, Oscar (2024) Data to support Activating a High-Spin Iron(II) Complex to Thermal Spin-Crossover with an Inert Non-Isomorphous Molecular Dopant. University of Leeds. [Dataset] https://doi.org/10.5518/1493

Dataset description

[Fe(bpp)2][ClO4]2 (bpp = 2,6-bis{pyrazol-1-yl}pyridine) is high-spin but [FexNi1−x(bpp)2][ClO4]2 with 26 % Ni doping exhibits a complete, abrupt thermal spin-transition near 250 K.

Keywords:	iron; nickel; spin-crossover; crystal engineering; X-ray crystallography
Divisions:	Faculty of Engineering and Physical Sciences > School of Chemistry
Related resources:	Location Type https://doi.org/10.1039/D4DT00443D Publication https://eprints.whiterose.ac.uk/210909/ Publication
License:	Creative Commons Attribution 4.0 International (CC BY 4.0)
Date deposited:	24 Apr 2024 14:44
URI:	https://archive.researchdata.leeds.ac.uk/id/eprint/1271
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 Vasili, Hari Babu https://orcid.org/0000-0002-3356-6436 University of Leeds https://ror.org/024mrxd33 ror Pask, Christopher M. https://orcid.org/0000-0002-2241-5069 University of Leeds https://ror.org/024mrxd33 ror Kulak, Alexander N. https://orcid.org/0000-0002-2798-9301 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 Publication date: 2024 Resource language: English Metadata language: English Publisher: University of Leeds Contact email: m.a.halcrow@leeds.ac.uk Last Modified: 01 Jul 2024 09:04

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Data

Elemental microanayses [2MB] Elemental microanayses [2MB] Elemental microanayses [2MB] Security: Anyone File name: microanalysis.zip Content type: Data Description: Elemental microanalyses Mime-Type: microanalysis.zip License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 2MB

Scanning electron microscopy and EDX maps [24MB] Scanning electron microscopy and EDX maps [24MB] Scanning electron microscopy and EDX maps [24MB] Security: Anyone File name: EDX.zip Content type: Data Description: SEM images Mime-Type: application/zip License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 24MB

Single crystal X-ray diffraction [3MB] Single crystal X-ray diffraction [3MB] Single crystal X-ray diffraction [3MB] 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: 3MB

X-ray powder diffraction [1MB] X-ray powder diffraction [1MB] X-ray powder diffraction [1MB] Security: Anyone File name: XRPD.zip Content type: Data Description: Exported raw data Mime-Type: XRPD.zip License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 1MB

Magnetic susceptibility measurements [5MB] Magnetic susceptibility measurements [5MB] Magnetic susceptibility measurements [5MB] Security: Anyone File name: SQUID.zip Content type: Data Description: Plotted susceptibility data Mime-Type: application/zip License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 5MB

Density functional calculations [131MB] Density functional calculations [131MB] Density functional calculations [131MB] Security: Anyone File name: DFT.zip Content type: Data Description: SPARTAN files Mime-Type: DSC.zip License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 131MB