Crystallographic computing system Jana2006: solution and refinement of twinned structures
-
Václav Petříček
,
Michal Dušek
Abstract
Twinning is a phenomenon complicating structure analysis of single crystals of standard as well as modulated structures. Jana2006 as a software for advanced structure analysis contains tools for recognition and refinement of twins including most complicated cases of modulated and magnetic structures. In order to efficiently use the tools of Jana2006 related to twinning, we explain the basic terminology and the underlying theory, especially the symmetry of the diffraction patterns affected by twinning. We present typical diffraction patterns of twins and show how twinning can be recognized or detected by various tools and described with twinning matrices. Data processing of twins and ways of how they can be imported to Jana2006 are also discussed. Two examples demonstrate the solution of typical twins: twinning by metric merohedry and twinning by reticular merohedry, followed by the third example demonstrating twinning in a commensurately modulated structure. The relationship between the dimensionality of the structure and twinning is discussed, too.
Acknowledgments
We acknowledge support of the Czech Science Foundation project 15-12653S and 14-03276S. We thank to Mathias Meyer for explanations concerning the hklf5 format in Crysalis, Pascal Roussel, Ivana Císařová and Olivier Perez for information about possibilities of APEX and related software, Michael Ruf and Charles Campana for supplying data of modulated Pseudoephedrine Hydrochloride. We also acknowledge Brahim El Bali for providing us with a sample necessary, for example, on reticular twinning.
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©2016 Walter de Gruyter GmbH, Berlin/Boston
Articles in the same Issue
- Frontmatter
- Graphical Synopsis
- Preface
- Solution and refinement of twinned structures
- Obituary
- Theo Hahn (1928–2016)
- Unravelling the diffraction pattern of a twin. I. Fundamentals
- Detection of twinning in macromolecular crystallography
- Twinning in chemical crystallography – a practical guide
- Crystallographic computing system Jana2006: solution and refinement of twinned structures
- Pseudo-symmetry analysis to unravel the secrets of twins – a case study with four diverse examples
- Allotwinning and OD-structures – the example of malonamide
- Twinned CsLn2F7 compounds (Ln=Nd, Gd, Tb, Er, Yb): the role of a highly symmetrical cation lattice with an arrangement analogous to the Laves phase MgZn2
Articles in the same Issue
- Frontmatter
- Graphical Synopsis
- Preface
- Solution and refinement of twinned structures
- Obituary
- Theo Hahn (1928–2016)
- Unravelling the diffraction pattern of a twin. I. Fundamentals
- Detection of twinning in macromolecular crystallography
- Twinning in chemical crystallography – a practical guide
- Crystallographic computing system Jana2006: solution and refinement of twinned structures
- Pseudo-symmetry analysis to unravel the secrets of twins – a case study with four diverse examples
- Allotwinning and OD-structures – the example of malonamide
- Twinned CsLn2F7 compounds (Ln=Nd, Gd, Tb, Er, Yb): the role of a highly symmetrical cation lattice with an arrangement analogous to the Laves phase MgZn2
