Research Article: The Z′ = 12 superstructure of Λ-cobalt(III) sepulchrate trinitrate governed by C—H⋯O hydrogen bonds

Date Published: June 01, 2016

Publisher: International Union of Crystallography

Author(s): Somnath Dey, Andreas Schönleber, Swastik Mondal, Siriyara Jagannatha Prathapa, Sander van Smaalen, Finn Krebs Larsen.


The 12-fold superstructure at T = 95 K is described as a commensurately modulated structure in superspace. Crystal packing in the Z′ = 12 superstructure is determined by short C—H⋯O hydrogen bonds.

Partial Text

Macrobicyclic metal cage complexes are templating agents for the synthesis of silicates (Hondow et al., 2012 ▸) and zeolites (Garcia et al., 2001 ▸). These compounds also serve as catalysts enhancing electrochemical processes (Ritzert et al., 2013 ▸), as a photosensitizer for the production of hydrogen from water (Pina et al., 1985 ▸) and as reducing agents in the field of bio­electrochemistry (Bernhardt et al., 2006 ▸). The crystal structures of these compounds provide useful information because applications of these compounds are correlated to their thermodynamic stability, stereochemistry, size and the nature of coordination inside the cages, and the strong and weak interaction of the cages with the functional groups (Gahan & Harrowfield, 2015 ▸).

The 12-fold superstructure of Λ-cobalt(III) sepulchrate trinitrate at T = 95 K has successfully been described within the superspace approach. The superspace approach effectively removes correlations between crystallographically independent parameters of this high-Z′ structure with Z′ = 12.




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