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- Title
Disordered crystal structure of 4,7,13,16,21,24-hexaoxa-1,10-diazoniabicyclo[8.8.8]hexacosane bis(picrate) hydrate.
- Authors
Chekhlov, A. N.
- Abstract
For 4,7,13,16,21,24-hexaoxa-1,10-diazoniabicyclo[8.8.8]hexacosane bis(picrate) hydrate [H2(Crypt-222)]2+·2Pic−·1.19 H2O (I), its disordered crystal structure has been determined by X-ray diffraction (XRD) analysis. The structure of I (space group $$P\bar 1$$ , a = 10.662 Å, b = 12.586 Å, c = 15.342 Å, α = 107.73°, β = 102.33°, γ = 90.49°, Z = 2) was solved by direct methods and refined by full-matrix least-squares in an anisotropic approximation to R = 0.111 for all 5000 independent reflections collected (CAD-4 automatic diffractometer, CAD-4, λMo K α). The 2.2.2-cryptand dication is disordered and has two different conformations with probabilities of 66.7% and 33.7%. In addition to one independent water molecule, the cavity of the dication has a low-probability site of another water molecule, whose occupancy is 0.19. In the two independent picrate anions, some of their NO2 groups are disordered over two orientations. The crystal structure of I has various interionic (intermolecular) and intracation hydrogen bonds.
- Subjects
SALT; SUPRAMOLECULAR chemistry; CRYSTALS; ORGANIC acids; INORGANIC acids
- Publication
Journal of Structural Chemistry, 2005, Vol 46, Issue 3, p508
- ISSN
0022-4766
- Publication type
Article
- DOI
10.1007/s10947-006-0131-0