Research Article: Aqua­(μ-cone-26,28-dibut­oxy-25,27-bis­{N-[5-(dimethyl­amino)­naphthalene-1-sulfon­yl]carbamoylmeth­oxy}-5,11,17,23-tetra­kis­(1,1-dimethyl­eth­yl)calix[4]arene(2−))disodium acetonitrile tetra­solvate

Date Published: April 01, 2012

Publisher: International Union of Crystallography

Author(s): Pogisego Dinake, Polina E. Prokhorova, Vladimir S. Talanov, Ray J. Butcher, Galina G. Talanova.


The structure of the title complex, [Na2(C80H98N4O10S2)(H2O)]·4CH3CN, obtained after crystallization from aceto­nitrile, contains two formula units in the asymmetric unit (Z′ = 2) and an estimated four mol­ecules of acetonitrile per calixarene moiety. It is unusual for two Na+ ions to occupy the lower rims of the cone calix[4]arene, as in this case, with one Na+ ion forming two O→ Na+ coordinate bonds with the two but­oxy groups and four such bonds with the two N-dansyl carboxamide groups, forming six dative bonds between Na+ and O. On the other hand, the other Na+ ion forms only five O→Na+ coordinate bonds on the far end of the calix[4]arene lower rim, bringing the two dansyl groups in close proximity with each other. There also appears to be an O→Na+ coordination coming from a dangling water mol­ecule. The structure contained both resolved and poorly resolved solvent mol­ecules. The latter were treated using the SQUEEZE routine in PLATON [Spek (2009 ▶). Acta Cryst. D65, 148–155].

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For details of the synthesis, see: Talanova et al. (1998 ▶). For refinement details concerning the use of SQUEEZE, see: Spek (2009 ▶). For Hg sensing properties, see: Dinake et al. (2010 ▶).