Research Data Leeds Repository

Citation

Halcrow, Malcolm A., Kulmaczewski, Rafał, Trzop, Elzbieta, Collet, Eric and Vela, Sergi (2020) Data to support study of Structure:Function Relationships for Thermal and Light-Induced Spin-Crossover in Isomorphous Molecular Materials. University of Leeds. [Dataset] https://doi.org/10.5518/820

Dataset description

The complicated behaviour of a family of isostructural solvates under light-induced spin state trapping probably reflects the consequences of reorientation of the lattice solvent during the spin-transition process.

Keywords:	iron; spin crossover; LIESST effect; photocrystallography; DFT calculations
Subjects:	F000 - Physical sciences > F100 - Chemistry
Divisions:	Faculty of Engineering and Physical Sciences > School of Chemistry
Related resources:	Location Type https://doi.org/10.1039/d0tc02174a Publication https://eprints.whiterose.ac.uk/161210/ Publication
License:	Creative Commons Attribution 4.0 International (CC BY 4.0)
Date deposited:	29 May 2020 13:34
URI:	https://archive.researchdata.leeds.ac.uk/id/eprint/678
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 Trzop, Elzbieta https://orcid.org/0000-0003-1998-1825 Université de Rennes https://ror.org/015m7wh34 ror Collet, Eric https://orcid.org/0000-0003-0810-7411 Université de Rennes https://ror.org/015m7wh34 ror Vela, Sergi https://orcid.org/0000-0002-3431-2470 École Polytechnique Fédérale de Lausanne https://ror.org/019whta54 ror Type of data: Dataset Research funders: EPSRC, Royal Society of Chemistry Grant numbers: EP/K012568/1, RM1602-6273 Publication date: 2020 Resource language: English Metadata language: English Research project title: Switchable molecular crystals, Photocrystallography Publisher: University of Leeds Contact email: m.a.halcrow@leeds.ac.uk Last Modified: 31 Oct 2024 08:51

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Documentation

compound naming and metadata [280kB] compound naming and metadata [280kB] compound naming and metadata [280kB] 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: 280kB

Data

Single crystal X-ray diffraction [92MB] Single crystal X-ray diffraction [92MB] Single crystal X-ray diffraction [92MB] 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: 92MB

Hirshfeld surface calculations [256MB] Hirshfeld surface calculations [256MB] Hirshfeld surface calculations [256MB] Security: Anyone File name: Hirshfeld.zip Content type: Data Mime-Type: application/zip License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 256MB