Research Data Leeds Repository

Citation

Ahmed, Ahmed and Hall, Amy and Vasili, Hari Babu and Kulmaczewski, Rafał and Kulak, Alexander N. and Pask, Christopher M. and Cespedes, Oscar and Brammer, Lee and Roseveare, Thomas M. and Halcrow, Malcolm A. (2024) Data to support study of Structural Bifurcation in the High→Low-Spin and Low→High-Spin Phase Transitions Explains the Asymmetric Spin-Crossover in [FeL2][BF4]2 (L = 2,6-Di{pyrazol-1-yl}isonicotinonitrile). [Dataset]. https://doi.org/10.5518/1564. University of Leeds. [Dataset] https://doi.org/10.5518/1564

Dataset description

The title compound exhibits a spin-transition with asymmetric thermal hysteresis. It crystallises as two high-spin polymorphs HS1 and HS2, which convert to the low-spin phases LS3 and LS4 at low temperatures. The HS1 fraction increases at the expense of HS2 upon repeated scanning, which reflects that LS4 converts to a mixture of HS1 and HS2 on rewarming.

Keywords:	iron; spin-crossover; phase transitions; single crystal X-ray diffraction; powder X-ray diffraction
Divisions:	Faculty of Engineering and Physical Sciences > School of Chemistry
Related resources:	Location Type https://doi.org/10.1002/anie.202416924 Publication https://eprints.whiterose.ac.uk/220528/ Publication
License:	Creative Commons Attribution 4.0 International (CC BY 4.0)
Date deposited:	12 Dec 2024 17:05
URI:	https://archive.researchdata.leeds.ac.uk/id/eprint/1351
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 Ahmed, Ahmed https://orcid.org/0000-0002-9197-7786 University of Leeds https://ror.org/024mrxd33 ror University of Galway https://ror.org/03bea9k73 ror Hall, Amy 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 Kulmaczewski, Rafał https://orcid.org/0000-0002-3855-4530 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 Pask, Christopher M. https://orcid.org/0000-0002-2241-5069 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 Brammer, Lee https://orcid.org/0000-0001-6435-7197 University of Sheffield https://ror.org/05krs5044 ror Roseveare, Thomas M. https://orcid.org/0000-0003-1585-3754 University of Sheffield https://ror.org/05krs5044 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, EPRSC, Diamond Light Source Grant numbers: EP/K012568/1, EP/T034130/1, CY37697 Publication date: 2024 Resource language: English Metadata language: English Research project title: Switchable molecular crystals, Quantifying the dynamic response in metal-organic frameworks, Station I11 rapid access service Publisher: University of Leeds Contact email: m.a.halcrow@leeds.ac.uk Last Modified: 13 Dec 2024 09:01

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Documentation

compound naming and metadata [564kB] compound naming and metadata [564kB] compound naming and metadata [564kB] 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: 564kB

Data

Elemental microanalyses [351kB] Elemental microanalyses [351kB] Elemental microanalyses [351kB] 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: 351kB

NMR spectra [1MB] NMR spectra [1MB] NMR spectra [1MB] 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: 1MB

Infra-red spectra [1MB] Infra-red spectra [1MB] Infra-red spectra [1MB] Security: Anyone File name: IR.zip Content type: Data Description: Raw and plotted data Mime-Type: application/zip License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 1MB

Magnetic susceptibility data [9MB] Magnetic susceptibility data [9MB] Magnetic susceptibility data [9MB] 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: 9MB

Scanning electron microscopy and optical microscopy [73MB] Scanning electron microscopy and optical microscopy [73MB] Scanning electron microscopy and optical microscopy [73MB] Security: Anyone File name: Microscopy.zip Content type: Data Description: Image files Mime-Type: application/zip License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 73MB

Differential scanning calorimetry [2MB] Differential scanning calorimetry [2MB] Differential scanning calorimetry [2MB] Security: Anyone File name: DSC.zip Content type: Data Description: Raw and plotted data Mime-Type: application/zip License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 2MB

Powder X-ray diffraction [6MB] Powder X-ray diffraction [6MB] Powder X-ray diffraction [6MB] Security: Anyone File name: XRPD.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: 6MB

Single crystal X-ray diffraction [4MB] Single crystal X-ray diffraction [4MB] Single crystal X-ray diffraction [4MB] 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: 4MB