Crystal structure of bis-(1,4-di-aza-bicyclo-[2.2.2]octan-1-ium) thio-sulfate dihydrate

Acta Crystallogr E Crystallogr Commun. 2016 Feb 3;72(Pt 3):273-5. doi: 10.1107/S2056989016001535. eCollection 2016 Mar 1.

Abstract

The crystal structure of the hydrated title salt, 2C6H13N2 (+)·S2O3 (2-)·2H2O, contains a centrosymmetric cyclic motif of eight hydrogen-bonded mol-ecular subunits. Two DABCOH(+) cations (DABCO = 1,4-di-aza-bicyclo-[2.2.2]octa-ne) are linked to two water mol-ecules and two thio-sulfate anions via O-H⋯N and O-H⋯O hydrogen bonds, respectively. Two other water mol-ecules close the cyclic motif through O-H⋯O contacts to the first two water mol-ecules and to the two thio-sulfate anions. A second pair of DABCOH(+) cations is N-H⋯O hydrogen bonded to the two anions and is pendant to the ring. Adjacent cyclic motifs are bridged into a block-like arrangement extending along [100] through O-H⋯O inter-actions involving the second pair of water mol-ecules and neighbouring thio-sulfate anions.

Keywords: DABCOH+ cations; crystal structure; hydrogen bonds; supra­molecular structure; thio­sulfate anion.