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Structural studies into the spin crossover behaviour of Fe(abpt)2(NCS)2 polymorphs B and D

Mason, Helen E.; Musselle-Sexton, Jake R.C.; Howard, Judith A.K.; Probert, Michael R.; Sparkes, Hazel A.

Structural studies into the spin crossover behaviour of Fe(abpt)2(NCS)2 polymorphs B and D Thumbnail


Authors

Helen E. Mason

Jake R.C. Musselle-Sexton

Michael R. Probert

Hazel A. Sparkes



Abstract

The spin-crossover behaviour of [Fe(abpt)2(NCS)2] (abpt = 4-amino-3,5-bis(pyridin-2-yl)-1,2,4-triazole) polymorphs B and D has been studied using single crystal X-ray diffraction to monitor changes in structural features. High pressure single crystal measurements on polymorph B showed that it underwent a monoclinic P21/n (Z′ = 0.5) to triclinic P-1 (Z′ = 2 × 0.5) phase transition between 11.5 and 13.5 kbar, at which point it also starts to undergo a thermally inaccessible spin crossover. In polymorph D which also crystallises in the mononclinic space group P21/n (Z′ = 2 × 0.5) one of the unique Fe centres undergoes a thermal spin transition. It also displays light-induced excited spin-state trapping (LIESST), and a structure has been obtained at 30 K through continuous irradiation with a 670 nm 5 mW CW laser. In addition high pressure single crystal measurements on polymorph D showed a stepped pressure induced spin transition. At ∼9.6 kbar one of the unique Fe centres had undergone a spin transition and by ∼15 kbar both of the unique Fe centres are shown to be essentially low spin, a situation that is thermally inaccessible. Crystallographic data were collected for both polymorphs using variable temperature or high pressure single crystal X-ray diffraction to allow changes in cell parameters, bond lengths and distortion parameters to be monitored for the spin crossover or phase transition.

Citation

Mason, H. E., Musselle-Sexton, J. R., Howard, J. A., Probert, M. R., & Sparkes, H. A. (2021). Structural studies into the spin crossover behaviour of Fe(abpt)2(NCS)2 polymorphs B and D. New Journal of Chemistry, 45(31), 14014-14023. https://doi.org/10.1039/d1nj02607k

Journal Article Type Article
Acceptance Date Jul 12, 2021
Online Publication Date Jul 12, 2021
Publication Date Aug 21, 2021
Deposit Date Dec 17, 2021
Publicly Available Date Dec 17, 2021
Journal New Journal of Chemistry
Print ISSN 1144-0546
Electronic ISSN 1369-9261
Publisher Royal Society of Chemistry
Peer Reviewed Peer Reviewed
Volume 45
Issue 31
Pages 14014-14023
DOI https://doi.org/10.1039/d1nj02607k

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