Cargando…

Crystal structure of bis­{3-(3,4-di­meth­oxy­phen­yl)-5-[6-(pyrazol-1-yl)pyridin-2-yl]-1,2,4-triazol-3-ato}iron(II)–methanol–chloro­form (1/2/2)

The unit cell of the title compound, [Fe(C(18)H(15)N(6)O(2))(2)]·2CH(3)OH·2CHCl(3), consists of a charge-neutral complex mol­ecule, two methanol and two chloro­form mol­ecules. In the complex, the two tridentate 2-(5-(3,4-di­meth­oxy­phen­yl)-1,2,4-triazol-3-yl)-6-(pyrazol-1-yl)pyridine ligands coor...

Descripción completa

Detalles Bibliográficos
Autores principales: Znovjyak, Kateryna, Fritsky, Igor O., Sliva, Tatiana Y., Amirkhanov, Vladimir M., Malinkin, Sergey O., Shova, Sergiu, Seredyuk, Maksym
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2023
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10561207/
https://www.ncbi.nlm.nih.gov/pubmed/37817956
http://dx.doi.org/10.1107/S2056989023008423
Descripción
Sumario:The unit cell of the title compound, [Fe(C(18)H(15)N(6)O(2))(2)]·2CH(3)OH·2CHCl(3), consists of a charge-neutral complex mol­ecule, two methanol and two chloro­form mol­ecules. In the complex, the two tridentate 2-(5-(3,4-di­meth­oxy­phen­yl)-1,2,4-triazol-3-yl)-6-(pyrazol-1-yl)pyridine ligands coordinate to the central Fe(II) ion through the N atoms of the pyrazole, pyridine and triazole groups, forming a pseudo-octa­hedral coordination sphere. Neighbouring tapered mol­ecules are linked through weak C—H(pz)⋯π(ph) inter­actions into one-dimensional chains, which are joined into two-dimensional layers through weak C—H⋯N/C/O inter­actions. Furthermore, the layers stack in a three-dimensional network linked by weak inter­layer C—H⋯π inter­actions of the meth­oxy and phenyl groups. 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 32.0%, H⋯C/C⋯H 26.3%, H⋯N/N⋯H 13.8%, and H⋯O/O⋯H 7.5%. The average Fe—N bond distance is 2.185 Å, indicating the high-spin state of the Fe(II) ion. Energy framework analysis at the HF/3–21 G theory level was performed to qu­antify the inter­action energies in the crystal structure.