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Peer-reviewedCC BY 4.0Acta Crystallographica Section C: Structural Chemistry

Analysis of lattice changes and weak inter­actions in a series of sol­vato­morphic isostructural spin-crossover com­pounds

  • Daniel Brüx1
  • Johannes Bartusel1
  • Florian Kleemiss1
  1. 1RWTH Aachen University, Institut für Anorganische Chemie, Landoltweg 1a, 52074 Aachen, Germany
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Abstract

Five new solvate forms of the com­plex bis­(thio­cyanato-κN)[tris­(pyridin-2-ylmeth­yl)amine-κ4N,N′,N′′,N′′′]iron(II), [Fe(NCS)2(C18H18N4)] or [Fe(NCS)2(tpa)], a known spin-crossover com­pound, are reported. Among the incorporated solvents are all four phenyl monohalides (fluoro-, chloro-, bromo- and iodo­benzene) and pyridine. Through variable-tem­per­a­ture single-crystal X-ray diffraction, we characterized the transition by means of lattice parameters, Fe—N bond lengths and distortion of the coordination sphere. The structures remain isostructural across the com­pound series, but exhibit distinct transition tem­per­a­tures indicating a solvate-dependent behaviour. Hirshfeld surface, noncovalent inter­action analyses and energy frameworks provide a more detailed view of how the structural response affects the inter­molecular inter­action network. In particular, the tem­per­a­ture dependence of the dominant pairwise inter­action along the crystallographic b direction closely mirrors the evolution of the b-axis lattice parameter, suggesting that this inter­action plays a key role in directing the structural response to spin crossover. Our com­parison demonstrates that different transition behaviour is not caused by one fundamental change in the packing architecture but rather by subtle solvate-dependent changes.

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Cite

BibTeXRIS
BibTeX
@article{brux2026analysis,
  title = {{Analysis of lattice changes and weak inter­actions in a series of sol­vato­morphic isostructural spin-crossover com­pounds}},
  author = {Daniel Brüx and Johannes Bartusel and Florian Kleemiss},
  journal = {Acta Crystallographica Section C: Structural Chemistry},
  year = {2026},
  month = oct,
  doi = {10.1107/s2053229626010740},
  url = {https://doi.org/10.1107/s2053229626010740},
  note = {CC BY 4.0},
}
RIS
TY  - JOUR
TI  - Analysis of lattice changes and weak inter­actions in a series of sol­vato­morphic isostructural spin-crossover com­pounds
AU  - Daniel Brüx
AU  - Johannes Bartusel
AU  - Florian Kleemiss
PY  - 2026
DA  - 2026/10/20
JO  - Acta Crystallographica Section C: Structural Chemistry
DO  - 10.1107/s2053229626010740
UR  - https://doi.org/10.1107/s2053229626010740
AB  - Five new solvate forms of the com­plex bis­(thio­cyanato-κN)[tris­(pyridin-2-ylmeth­yl)amine-κ4N,N′,N′′,N′′′]iron(II), [Fe(NCS)2(C18H18N4)] or [Fe(NCS)2(tpa)], a known spin-crossover com­pound, are reported. Among the incorporated solvents are all four phenyl monohalides (fluoro-, chloro-, bromo- and iodo­benzene) and pyridine. Through variable-tem­per­a­ture single-crystal X-ray diffraction, we characterized the transition by means of lattice parameters, Fe—N bond lengths and distortion of the coordination sphere. The structures remain isostructural across the com­pound series, but exhibit distinct transition tem­per­a­tures indicating a solvate-dependent behaviour. Hirshfeld surface, noncovalent inter­action analyses and energy frameworks provide a more detailed view of how the structural response affects the inter­molecular inter­action network. In particular, the tem­per­a­ture dependence of the dominant pairwise inter­action along the crystallographic b direction closely mirrors the evolution of the b-axis lattice parameter, suggesting that this inter­action plays a key role in directing the structural response to spin crossover. Our com­parison demonstrates that different transition behaviour is not caused by one fundamental change in the packing architecture but rather by subtle solvate-dependent changes.
SN  - 2053-2296
ER  -