Synthesis, structure and computational study of 5-[(prop-2-en-1-yl)sulfanyl]-1,3,4-thiadiazol-2-amine (<i>Pesta</i>) and its heterometallic π,σ-complex [Cu₂FeCl₂(<i>Pesta</i>)₄][FeCl₄]

Copper(I) π-coordination compounds with allyl derivatives of azoles are an interesting subject of current research, but Cu I π-complexes with other transition-metal ions incorporated in the structure have been virtually uninvestigated. The present work is directed toward the synthesis and structural characterization of the novel heterometallic Cu I /Fe II π-complex di-μ 2 -chlorido-1:2κ 2 Cl ;2:3κ 2 Cl -tetrakis[μ 2 -5-(prop-2-en-1-ylsulfanyl)-1,3,4-thiadiazol-2-amine]-1:2κ 2 N 4 : N 3 ;1(η 2 ),κ N 4 :2κ N 3 ;2:3κ 2 N 3 : N 4 ;2κ N 3 :3(η 2 ),κ N 4 -dicopper(I)iron(II) tetrachloridoferrate(II), [Cu 2 FeCl 2 (C 5 H 7 N 3 S 2 ) 4 ][FeCl 4 ] ( 1 ). The structure of the 5-[(prop-2-en-1-yl)sulfanyl]-1,3,4-thiadiazol-2-amine ( Pesta , C 5 H 7 N 3 S 2 ) ligand is also presented. The cationic substructure in 1 consists of one Fe II and two Cu I ions bridged by two chloride ions along with two σ,σ- and two π,σ-coordinated ligands, whereas the anionic part is built of isolated tetrahedral [FeCl 4 ] 2− ions. π-Coordination of the Pesta allyl group to the Cu I ions prevents agglomeration of the inorganic Cu–Cl–Fe–Cl–Cu part into infinate chains. An energy framework computational analysis was performed for Pesta .

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