Book of abstracts - New trends in chemistry

Book of abstracts - New trends in chemistry

E-book

Renáta Oriňaková(ed.)

Trends in chemistry, research and education at Faculty of
Sciences of P.J. Šafárik University Košice

November 4, 2016, Faculty of Natural Sciences, Pavol Jozef Šafárik
University, Košice, Slovakia

Organized by:
Faculty of Natural Sciences
Pavol Jozef Šafárik University in Košice
Slovak Chemical Society

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ŠafárikPress - UPJŠ v Košiciach
978-80-8152-457-8

Data sheet

Method of publication:
E-book (pdf)
Editor:
Renáta Oriňaková
Document type:
Book of abstracts
Number of pages:
51
Available from:
01.12.2016
Year of publication:
2016
Edition:
1st edition
Publication language:
English
Faculty:
Prírodovedecká fakulta
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Solving crystal structures is the royal discipline of X-ray crystallography. Its primary task, with the exception of defects, is to describe the atomic structure of the motif that, by its repetition, fills the volume of the entire crystal or crystalline phase. This task is nowadays more or less routine for single-crystal X-ray diffraction, which can locate hundreds to thousands of non-hydrogen atoms in large unit cells. However, in real practice, we often have material available only in powder form instead of single crystals. Solving the atomic structure from its X-ray diffraction data is non-trivial, mainly because the three-dimensional diffraction space of a single crystal is reduced to one dimension by measuring a large number of randomly oriented microcrystals (crystallites). Therefore, the solution itself requires, in addition to proper measurement methodology, the selection of suitable tools, procedures, and strategies that, through optimization, will lead to the solution and refinement of the given crystalline phase. The current limit of this method is approximately 100 non-hydrogen atoms in the asymmetric part of the unit cell, which, however, is sufficient for most inorganic materials.

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