Synthesis, Structure and Hirshfeld Surface Analysis of a New Iron Complex [Fe(N4Py)(tcnspr)] (tcnspr)

Zouaoui Setifi (1, 2) , Hela Ferjani (3) , Christian Jelsch (4) , Christopher Glidewell (5) , Necmi Dege (6) , Fatima Setifi (1)

1 UFAS1 - Université Ferhat-Abbas Sétif 1 [Sétif]
2 Université 20 Août 1955 Skikda
3 IMSIU - Al Imam Mohammad Ibn Saud Islamic University
4 CRM2 - Cristallographie, Résonance Magnétique et Modélisations
5 University of St Andrews [Scotland]
6 OMU - Ondokuz Mayis University

We report the synthesis, crystal structure and Hirshfeld surface analysis of Fe(II) complex based on a pentadentate N4Py (N4Py = N,N-bis(2-pyridylmethyl)-N-(bis-2-pyridylmethyl)amine) and polynitrile tcnspr (1,1,3,3-tetracyano-2-thioethylpropenide) ligands, [Fe(N4Py)(tcnspr)](tcnspr) (I). The X-ray result, indicates that (I) is low-spin Fe(II) complex. The tcnspr molecule in the complex exhibits disorder over two sets of atomic sites having occupancies of 0.681 (6) and 0.319 (6). The crystal packing of (I) is established by weak intermolecular C-H…N/S hydrogen bond, C-N… π and stacking interactions. Hirshfeld surface analysis employing three-dimensional molecular surface contours and enrichment ratio calculations have been used to understand the intermolecular interactions present in the structure.

Mots clés: Crystal structure; Polynitrile anion; Disorder; Hydrogen bonding; π-stacking interactions; Supramolecular assembly; Hirshfeld surface analysis

Domaines: Chimie de coordination; Cristallographie

Zouaoui Setifi, Hela Ferjani, Christian Jelsch, Christopher Glidewell, Necmi Dege, et al.. Synthesis, Structure and Hirshfeld Surface Analysis of a New Iron Complex [Fe(N4Py)(tcnspr)] (tcnspr). Journal of Inorganic and Organometallic Polymers and Materials, 2021, 31, pp.3054-3061. ⟨10.1007/s10904-021-01898-2⟩. ⟨hal-03131756⟩