Dynamical refinement with multipolar electron scattering factors
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68378271%3A_____%2F24%3A00586763" target="_blank" >RIV/68378271:_____/24:00586763 - isvavai.cz</a>
Result on the web
<a href="https://hdl.handle.net/11104/0354411" target="_blank" >https://hdl.handle.net/11104/0354411</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1107/S2052252524001763" target="_blank" >10.1107/S2052252524001763</a>
Alternative languages
Result language
angličtina
Original language name
Dynamical refinement with multipolar electron scattering factors
Original language description
Dynamical refinement is a well established method for refining crystal structures against 3D electron diffraction (ED) data and its benefits have been discussed in the literature. However, until now, dynamical refinements have only been conducted using the independent atom model (IAM). Recent research has shown that a more accurate description can be achieved by applying the transferable aspherical atom model (TAAM), but this has been limited only to kinematical refinements. In this study, we combine dynamical refinement with TAAM for the crystal structure of 1-methyluracil, using data from precession ED. Our results show that this approach improves the residual Fourier electrostatic potential and refinement figures of merit. Furthermore, it leads to systematic changes in the atomic displacement parameters of all atoms and the positions of hydrogen atoms.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10302 - Condensed matter physics (including formerly solid state physics, supercond.)
Result continuities
Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2024
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
IUCrJ
ISSN
2052-2525
e-ISSN
2052-2525
Volume of the periodical
11
Issue of the periodical within the volume
May
Country of publishing house
GB - UNITED KINGDOM
Number of pages
16
Pages from-to
309-324
UT code for WoS article
001223493300006
EID of the result in the Scopus database
2-s2.0-85192712719