| Autor: |
Setifi Z; Département de Technologie, Faculté de Technologie, Université 20 Août 1955-Skikda, BP 26, Route d'El-Hadaiek, Skikda 21000, Algeria., Bernès S; Instituto de Física, Benemérita Universidad Autónoma de Puebla, Av. San Claudio y 18 Sur, 72570 Puebla, Pue., Mexico., Geiger DK; Department of Chemistry, SUNY-College at Geneseo, Geneseo, NY 14454, USA., Setifi F; Laboratoire de Chimie, Ingénierie Moléculaire et Nanostructures (LCIMN), Université Ferhat Abbas Sétif 1, Sétif 19000, Algeria., Reedijk J; Leiden Institute of Chemistry, Leiden University, PO Box 9502, 2300 RA Leiden, The Netherlands. |
| Jazyk: |
angličtina |
| Zdroj: |
Acta crystallographica. Section C, Structural chemistry [Acta Crystallogr C Struct Chem] 2022 Aug 01; Vol. 78 (Pt 8), pp. 449-454. Date of Electronic Publication: 2022 Jul 21. |
| DOI: |
10.1107/S2053229622006908 |
| Abstrakt: |
The title metal-organic polymer, catena-poly[[(5,5'-dimethyl-2,2'-bipyridine-κ 2 N,N')iron(II)]-di-μ-azido-κ 2 N 1 :N 3 -[(5,5'-dimethyl-2,2'-bipyridine-κ 2 N,N')iron(II)]-di-μ-azido-κ 2 N 1 :N 1 ], [Fe(N 3 ) 2 (C 12 H 12 N 2 )] n , features alternating μ-1,1 (end-on mode of coordination) and μ-1,3 (end-to-end mode of coordination) double azide bridges, forming chains running in the [100] direction. The octahedral coordination geometry around the Fe II centre is completed by a bidentate 5,5'-dimethyl-2,2'-bipyridine ligand. Two polymorphs for this compound were obtained from the crude reaction product, the first in the space group P-1 and the other in P2 1 /c. The molecular and crystal structures are very similar for both forms, the main difference being that the eight-membered Fe(μ-1,3-N 3 ) 2 Fe metallacycle formed with end-to-end azide ligands has a nearly flat conformation in the triclinic form and a chair conformation in the monoclinic form. In spite of this geometric difference, both forms have the same density, the same packing index and similar arrangements of the one-dimensional chains in the crystal. As a consequence, they also share very similar Hirshfeld surfaces and fingerprint plots. However, a density functional theory (DFT) computational study showed that the monoclinic form is more stable than the triclinic form by ca 30.5 kJ mol -1 . |
| Databáze: |
MEDLINE |
| Externí odkaz: |
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