Structural Studies into the Spin Crossover Behaviour of Fe(abpt)2(NCS)2 Polymorphs B and D

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

*Corresponding author for this work

Research output: Contribution to journalArticle (Academic Journal)peer-review


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 have 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 x 0.5) phase transition between 11.5-13.5 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 x 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 transitions.
Original languageEnglish
Pages (from-to)14014-14023
Number of pages10
JournalNew Journal of Chemistry
Issue number31
Early online date12 Jul 2021
Publication statusPublished - 21 Aug 2021

Bibliographical note

Funding Information:
H. E. M. was grateful to Professor Jonathan W. Steed (Durham University) for useful discussions. She was also grateful to the EPSRC and Durham University for financial support.

Publisher Copyright:
© The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2021.


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