Abstract
The properties and crystal structure of two new polymorphs of [Fe(tvp)2(NCS)2]·tvp [tvp = trans-(4,4′-vinylenedipyridine)] are investigated. Despite being unusual in metal–organic frameworks (MOFs), one of them shows a commensurate modulation with q = (1/4, 0, −1/4) at room temperature and an unmodulated triclinic structure at lower temperatures that requires a noticeable reconstruction of the H-bond schema. Magnetically, it consists of weakly interacting FeII zigzag chains. The second compound does not show any structural instability, and the distribution of the almost isolated magnetic ions is square planar. The refined structure models are compared applying fully the superspace approach and group theoretical tools. The structural differences are deeply discussed in terms of host–host and host–guest interactions. Unexpectedly, none of the polymorphs exhibit spin crossover, although they seem to fulfill the structural requirements derived from a thorough comparison with a large family of Fe(NCS)2-based M...
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