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Crystal structure of {N ¹,N ³-bis-[(1-tert-butyl-1H-1,2,3-triazol-4-yl)methyl-idene]-2,2-di-methyl-propane-1,3-di-amine}-bis-(thio-cyanato)-iron(II).

ABSTRACT: The unit cell of the title compound, [Fe^II(NCS)₂(C₁₉H₃₂N₈)], consists of two charge-neutral complex mol-ecules. In the complex mol-ecule, the tetra-dentate ligand N ¹ ,N ³-bis-[(1-tert-butyl-1H-1,2,3-triazol-4-yl)methyl-ene]-2,2-di-methyl-propane-1,3-di-amine coordinates to the Fe^II ion through the N atoms of the 1,2,3-triazole and aldimine groups. Two thio-cyanate anions, also coordinated through their N atoms, complete the coordination sphere of the central Fe ion. In the crystal, neighbouring mol-ecules are linked through weak C-H⋯C/S/N inter-actions into a three-dimensional network. The inter-mol-ecular contacts were qu-anti-fied 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 inter-actions involved in the crystal structure.

SUBMITTER: Znovjyak K

PROVIDER: S-EPMC8100266 | biostudies-literature |

REPOSITORIES: biostudies-literature

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