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Towards a more reliable symmetry determination from powder diffraction: a redetermination of the low-temperature structure of 4-methylpyridine-N-oxide
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SYSNO ASEP 0336175 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Towards a more reliable symmetry determination from powder diffraction: a redetermination of the low-temperature structure of 4-methylpyridine-N-oxide Title Na cestě k spolehlivějšímu určování symetrie z práškové difrakce: nové určení nízkoteplotní struktury 4-methylpyridin-N-oxidu Author(s) Palatinus, Lukáš (FZU-D) RID, ORCID
Damay, F. (FR)Source Title Acta Crystallographica Section B-Structural Science - ISSN 0108-7681
Roč. 65, Part 6 (2009), 784-786Number of pages 3 s. Language eng - English Country DK - Denmark Keywords symmetry determination ; charge flipping ; 4MPNO Subject RIV BM - Solid Matter Physics ; Magnetism CEZ AV0Z10100521 - FZU-D (2005-2011) UT WOS 000271873000015 DOI 10.1107/S0108768109042608 Annotation The low-temperature structure of 4-methylpyridine-N-oxide was previously determined in symmetry P41 [Damay et al. (2006), Acta Cryst. B62, 627–633]. Using a recently published symmetry-determination method it was found that the true symmetry of the structure is P41212. The structure was refined in the new space group using X-ray and neutron data. The previously published structure is close to the newly refined structure, but the new structure is in agreement with the results of rotational tunneling spectroscopy, and, in contrast to the structure in symmetry P41, does not require a twofold degeneracy of the tunneling bands. Workplace Institute of Physics Contact Kristina Potocká, potocka@fzu.cz, Tel.: 220 318 579 Year of Publishing 2010
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