The powder synchrotron X-ray diffraction pattern of a mixed sodium-silver-Y
zeolite, Ag56-xNaSi136Al56O384 x approximate to 19, saturated with pyridin
e, has been analysed by the Rietveld method to reveal positions for the ads
orbed molecules. Cations are distributed over three sites, SII, constrained
to 100% occupancy, with 17.2(1) and 14.8(1) Ag(1) and Na(1) ions per unit
cell, respectively, SI' with 18.3(1) Ag(2) ions per cell, and SI with 1.8(1
) Ag(3) ions per cell. The refinement suggests that approximately 7.5 pyrid
ine molecules are adsorbed per supercage, located in two sites within the c
avities of the zeolite. Pyridine(1) is in the 12-ring window connecting sup
ercages. Three molecules project through each window and approach the SII c
ations in a supercage, with an average Ag(1)-N distance of 3.17(2) Angstrom
. An SII cation can be linked to three pyridine(1) molecules from three sep
arate windows. These sites are full with 5.98(2) molecules per supercage. P
yridine(2) is found in the supercage, oriented with its pi electron density
towards the SII cations, with its centre at 2.87(2) Angstrom from Ag(1). T
he average occupancy was fixed at 1.5 molecules per supercage, correspondin
g to 20% of the pyridine content. A local ordering scheme can be postulated
, whereby alternate supercages are filled by pyridine(1) and pyridine(2) mo
lecules, efficiently filling the channels of the zeolite. (C) 1999 Elsevier
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