1,3-Sigmatropic Hydrogen Shift in 3-Amino-1H-1,2,4-Triazole During the Complexation of this Ligand with Cobalt (II) Ion, Single Crystal Structure of a New Trinuclear Co(II) 1,2,4-Triazole Complex

• Published in: Journal of chemical crystallography 2011-02, Vol.41 (2), p.127-131
• Main Authors: Tabatabaee, Masoumeh, Sharif, Mahboubeh A., Ghassemzadeh, Mitra, Shahriyari, Mahmoud
• Format: Article
• Language: English
• Subjects: Chemistry; Chemistry and Materials Science; Crystallography and Scattering Methods; Inorganic Chemistry; Organometallic Chemistry; Original Paper; Physical Chemistry
• ISSN: 1074-1542; 1572-8854
• DOI: 10.1007/s10870-010-9850-3

[Co 3 (ATR) 6 (H 2 O) 6 ](NO 3 ) 6 ·2H 2 O (ATR = 3-amino-4H-1,2,4-triazole) was obtained from the reaction of 3-amino-1H-1,2,4-triazole with Co(NO 3 ) 2 ·6H 2 O. 3-amino-H-1,2,4-triazole was changed to 3-amino-4H-1,2,4-triazole with a 1,3-sigmatropic hydrogen shift during the reaction. The crystal structure of [Co 3 (ATR) 6 (H 2 O) 6 ](NO 3 ) 6 ·2H 2 O consists of centrosymmetric trinuclear units, cation is located in the center of symmetry coinciding with Co(1) atom position. There are three bridging 3-amino-4H-1,2,4-triazole between the internal and terminal cobalt ions. Crystal data for complex at 100 K: monoclinic, space group P 21/n, a  = 13.2308(12) Å, b  = 12.2167(10) Å, c  = 14.3954(12) Å, β  = 113.348(5)°, V = 2136.3(3) Å 3 , Z  = 2, R 1  = 0.0550. Graphical Abstract Masoumeh Tabatabaee * , Mahboubeh A. Sharif, Mitra Ghassemzadeh, Mahmoud Shariyari [Co 3 (ATR) 6 (H 2 O) 6 ](NO 3 ) 6 ·2H 2 O (ATR = 3-amino-4H-1,2,4-triazole) was obtained from the reaction of 3-amino-1H-1,2,4-triazole with Co(NO 3 ) 2 ·6H 2 O.