Acta Cryst. (2008). B64, 713-724 [ doi:10.1107/S0108768108025287 ]
Abstract: The crystal structure of a new phase consisting of the inclusion of the hyperpolarizable molecule p-N,N-dimethylnitroaniline (dimethyl-para-nitroaniline or dmpNA) in the large-pore zeolite mordenite (MOR) has been determined from high-resolution synchrotron powder diffraction at 300 and 90 K. The unit-cell parameters and space group at 300 K are similar to those of as-synthesized mordenite. The crystallographic study indicates that the MOR straight channels are almost fully loaded with molecules that are disordered over eight symmetry-related sites. As expected, the molecules are located in the large 12-membered ring channel, at the intersection with the secondary eight-membered channel with which they might form hydrogen bonds. The elongation axes (and then the dipole moments) of the molecules are slightly tilted (28.57°) from [001]. The configuration found suggests an interaction of dmpNA with framework O atoms through its methyl groups.
Keywords: zeolite; guest-host system; synchrotron powder diffraction; localization in channel system.
 |   Rietveld powder data file (CIF format) (587.7 kbytes) |
| Rietveld powder data file (CIF format) (586.1 kbytes) |
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