1-Aminoadamantane as guest molecule in dodecasil 1H: an X-ray crystallographic study

Dodecasil 1H, 34SiO₂ · 3M¹² · 2M¹²' · 1M²⁰ with M¹², M¹²'=N₂ and M²⁰=1-aminoadamantane, is hexagonal witha=13.825(2) Å,c=11.189(2) Å and crystallizes in space groupP6/mmm. With 767 unique reflexions the structure has been refined to a weighted reliability factorR_w=0.054. The three-dimensional four-connected host framework is built by corner sharing [SiO₄] tetrahedra and shows three types of cagelike voids, [5¹²] cages, [4³5⁶6³] cages and [5¹²6⁸] cages, the latter housing the 1-aminoadamantane guest molecule. Difference Fourier synthesis ?(obs)-?(calc(Si,O)) delineate the guest molecules within the different types of cage. Residual electron densities reveal positional disorder of the 1-aminoadamantane guest molecule. Four crystallographically different preferred orientations for the 1-aminoadamantane guest molecule are found.