Crystal structure of [tris(4,4′-bipyridine)]diium bis(1,1,3,3-tetracyano-2-ethoxypropenide) trihydrate

Acta Crystallographica Section E: Crystallographic Communications

Sami Nummelin¹  Arto Valkonen²  Rachid Touzani³  Fatima Setifi⁴  Zouaoui Setifi⁴  Christopher Glidewell⁵ 

[1] Biohybrid Materials, Department of Biotechnology and Chemical Technology, Aalto University, FI-02150 Espoo, Finland;Department of Chemistry, University of Jyvaskyla, PO Box 35, FI-40014 Jyvaskyla, Finland;Laboratoire de Chimie Appliquée et Environnement, LCAE–URAC18, COSTE, Faculté des Sciences, Université Mohamed Premier, BP 524, 60000, Oujda, Morocco;Laboratoire de Chimie, Ingénierie Moléculaire et Nanostructures (LCIMN), Université Ferhat Abbas Sétif 1, Sétif 19000, Algeria;School of Chemistry, University of St Andrews, Fife KY16 9ST, Scotland;

关键词: crystal structure;    hydrothermal synthesis;    polynitrile anions;    molecular structure;    hydrogen bonding;   

DOI  :  10.1107/S2056989016012160

来源: DOAJ

【 摘 要 】

The title hydrated salt, C30H26N62+·2C9H5N4O−·3H2O, was obtained as an unexpected product from the hydrothermal reaction between potassium 1,1,3,3-tetracyano-2-ethoxypropenide, 4,4′-bipyridine and iron(II) sulfate heptahydrate. The cation lies across a twofold rotation axis in the space group I2/a with the other components all in general positions. In the cation, the H atom linking the pyridine units is disordered over two adjacent sites having occupancies of 0.66 (4) and 0.36 (4), i.e. as N—H...N and N...H—N. The water molecules of crystallization are each disordered over two sets of atomic sites, having occupancies of 0.522 (6) and 0.478 (6) for one, and 0.34 (3) and 0.16 (3) for the other, and it was not possible to reliably locate the H atoms associated with these partial-occupancy sites. In the crystal, four independent C—H...N hydrogen bonds link the ionic components into a three-dimensional network.

【 授权许可】

Unknown