Structure of the Borosilicate Zeolite Catalyst SSZ-82 Solved Using 2D-XPD Charge Flipping.
The structure of the calcined borosilicate zeolite catalyst SSZ-82 ([SiBO], Pmmn, a = 24.2783(4), b = 11.4665(2), and c = 14.1127(3) Å) has been solved from X-ray powder diffraction (XPD) data using the recently developed 2D-XPD charge flipping approach. The electron density maps generated with the...
| Publicado en: | Journal of the American Chemical Society Vol. 133; no. 50; pp. 20604 - 20611 |
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| Autores principales: | , , |
| Formato: | Artículo |
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American Chemical Society
12/21/2011
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| Acceso en línea: | Ver este registro en EBSCOhost |
| fields | @attributes: recordID: 1 pdfLink: plink: https://search.ebscohost.com/login.aspx?direct=true&db=hlh&AN=70200817&site=ehost-live header: @attributes: shortDbName: hlh uiTerm: 70200817 longDbName: Humanities International Complete uiTag: AN controlInfo: bkinfo: jinfo: jid: 00027863 ACS jtl: Journal of the American Chemical Society issn: 00027863 maglogo: N pubinfo: dt: 12/21/2011 vid: 133 iid: 50 pid: 997 pub: American Chemical Society artinfo: ui: 70200817 10.1021/ja209220a ppf: 20604 ppct: 7 formats: tig: atl: Structure of the Borosilicate Zeolite Catalyst SSZ-82 Solved Using 2D-XPD Charge Flipping. aug: au: Dan Xie McCusker, Lynne B. Baerlocher, Christian affil: Laboratory of Crystallography, ETH Zurich, CH-8093 Zurich, Switzerland su: Zeolite catalysts Molecular structure Algorithms Electron distribution Crystal structure Optical diffraction sug: subj: Zeolite catalysts Molecular structure Algorithms Electron distribution Crystal structure Optical diffraction ab: The structure of the calcined borosilicate zeolite catalyst SSZ-82 ([SiBO], Pmmn, a = 24.2783(4), b = 11.4665(2), and c = 14.1127(3) Å) has been solved from X-ray powder diffraction (XPD) data using the recently developed 2D-XPD charge flipping approach. The electron density maps generated with the more conventional powder charge flipping (pCF) algorithm could not be interpreted easily, so this new method, which begins by phasing low-resolution, 2D subsets of the data, was applied. Crystallographic phases were derived for the three main projections ([100], [010], and [001]) by using just the corresponding subsets of reflections (0kl, h0l, and hk0, respectively) from the full set of 3039 extracted intensities. These phases were then imposed on the (otherwise random) starting phases in the application of the pCF algorithm to the full data set. The framework structure, with 11 Si/B atoms in the asymmetric unit and a novel 12-/10-ring 2D channel system, could be seen clearly in the resulting electron density map. This is the first application of the 2D-XPD method to data collected on a material of unknown structure. Rietveld refinement of the structure revealed the positions of the B atoms in the framework and indicated that some water had been readsorbed in the pores. pubtype: Academic Journal doctype: Article src: R language: English refInfo: copyright: @attributes: flag: Y dt: @attributes: year: 2011 holdings: @attributes: islocal: N |
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