Crystal structure of 4,7,13,16,21,24-hexaoxa-1,10-diazoniabicyclo [8.8.8]hexacosane nitrate-hydrogen nitrate perchlorate semihydrate |
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Authors: | A N Chekhlov |
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Institution: | (1) Institute of Problems of Chemical Physics, Chernogolovka |
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Abstract: | An adduct of 2.2.2-cryptand with nitric and perchloric acids of the H2(Crypt-222)· 0.52H2O]2+·ClO 4 ? ·NO 3 ? ·HNO3 composition (I) is prepared and characterized by single crystal X-ray diffraction. The triclinic structure of I (space group \(P\overline 1 \), a = 10.176 Å, b = 11.272 Å, c = 12.870 Å, α = 78.61°, β = 76.62°, γ = 79.88°, Z = 2) is solved by a direct method and refined in the full-matrix anisotropic approximation to R = 0.062 for all 3642 measured independent reflections (CAD-4 automated diffractometer, λMoK α). The structure of I contains a dication of 2.2.2-cryptand in the endo-endo conformation, two hydrogen atoms at the protonated N atoms are directed inside the cavity which also includes a water molecule with a site occupation factor of 0.52. Tetrahedral ClO 4 ? anion in I is disordered. In I, the H atom of the NO 3 ? ·HNO3 dimer is split over two close positions with occupation factors of 0.33 and 0.67; this dimer is joined by a very strong single disordered hydrogen bond N-O-H?O = N between the molecule of nitric acid and its anion. |
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Keywords: | single crystal X-ray diffraction 2 2 2-cryptand salts nitrates and perchlorates |
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