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. 2023 May 12;8(Pt 5):x230398.
doi: 10.1107/S241431462300398X. eCollection 2023 May.

Tetra-kis(tri-ethyl-enediamin-1-ium) dodeca-μ2-chlorido-hexakis(thio-cyanato-κ N)hexa- octa-hedro-niobate

Eric Sperlich  1 , Martin Köckerling  2
Affiliations

Tetra-kis(tri-ethyl-enediamin-1-ium) dodeca-μ2-chlorido-hexakis(thio-cyanato-κ N)hexa- octa-hedro-niobate

Eric Sperlich et al. IUCrdata. .

Abstract

The crystal structure of the cluster complex salt, (C6H13N2)4[Nb6(NCS)6Cl12] or (H-DABCO)4[Nb6Cl12(NCS)6] (DABCO = tri-ethyl-enedi-amine or 1,4-di-aza-bicyclo-[2.2.2]octa-ne), comprises octa-hedral Nb6 cluster cores, which are μ2-coordinated by 12 chloride ligands (bridging the octa-hedral edges, inner ligand sphere). Furthermore, each Nb atom is N-bonded to a terminal thio-cyanate ligand (outer ligand sphere). The discrete clusters carry a charge of -4, which is compensated by four monoprotonated DABCO mol-ecules. These are arranged in rows, which are N-H⋯Cl and N-H⋯N hydrogen bonded to the anions and among each other.

Keywords: DABCO; chloride; cluster; crystal structure; niobium.

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Figures

Figure 1
Figure 1
The structures of the discrete anionic cluster units and rows of cation units of (H-DABCO)4[Nb6Cl12(NCS)6]. Atoms are drawn with displacement ellipsoids at the 50% probability level. The Nb6 metal atom octa­hedron is shown in a polyhedral representation, and N—H⋯N and N—H⋯Cl hydrogen bonds as red dashed lines. Of the disordered parts, only one of each is displayed for better visibility.
Figure 2
Figure 2
Arrangement of cluster anions and (H-DABCO) cations in the unit cell in a view along the crystallographic c axis. The Nb6 metal atom octa­hedra are shown in a polyhedral representation.
Figure 3
Figure 3
Microscopic view of crystals of (H-DABCO)4[Nb6Cl12(NCS)6].
See this image and copyright information in PMC

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