Crystal structure of { N 1 , N 3 -bis[(1- tert -butyl-1 H -1,2,3-triazol-4-yl)methylidene]-2,2-dimethylpropane-1,3-diamine}bis(thiocyanato)iron(II)

• Published in: Acta crystallographica. Section E, Crystallographic communications Crystallographic communications, 2021-05, Vol.77 (5), p.573-578
• Main Authors: Znovjyak, Kateryna, Seredyuk, Maksym, Malinkin, Sergey O., Golenya, Iryna O., Amirkhanov, Vladimir M., Shova, Sergiu, Mulloev, Nurullo U.
• Format: Article
• Language: English
• Subjects: crystal structure; energy frameworks; high-spin state; iron(ii) complex; magnetism; Research Communications; thiocyanate complex; trigonal distortion
• ISSN: 2056-9890; 2056-9890
• DOI: 10.1107/S2056989021004412

The unit cell of the title compound, [Fe II (NCS) 2 (C 19 H 32 N 8 )], consists of two charge-neutral complex molecules. In the complex molecule, the tetradentate ligand N 1 ,N 3 -bis[(1- tert -butyl-1 H -1,2,3-triazol-4-yl)methylene]-2,2-dimethylpropane-1,3-diamine coordinates to the Fe II ion through the N atoms of the 1,2,3-triazole and aldimine groups. Two thiocyanate anions, also coordinated through their N atoms, complete the coordination sphere of the central Fe ion. In the crystal, neighbouring molecules are linked through weak C—H...C/S/N interactions into a three-dimensional network. The intermolecular contacts were quantified using Hirshfeld surface analysis and two-dimensional fingerprint plots, revealing the relative contributions of the contacts to the crystal packing to be H...H 50.8%, H...C/C...H 14.3%, H...S/S...H 20.5% and H...N/N...H 12.1%. The average Fe—N bond distance is 2.170 Å, indicating the high-spin state of the Fe II ion, which does not change upon cooling, as demonstrated by low-temperature magnetic susceptibility measurements. DFT calculations of energy frameworks at the B3LYP/6–31 G(d,p) theory level were performed to account for the interactions involved in the crystal structure.