HKLF5Tools: a program for processing diffraction data of non-merohedrally twinned crystals
-
Sergei I. Ivlev
,
Matthias Conrad
Abstract
The HKLF5Tools program provides useful tools for structure refinement against non-merohedrally twinned datasets. The software shows statistical information on each twin component, can delete or rename twin components, merge reflection data, and add an inversion twin component to any of the existing twin components. Also, the software can convert ShelXL FCF files into HKL reflection files so that refinement against detwinned data in the final stages of the refinement becomes possible.
Acknowledgements
We thank Prof. Dr. i. R. Werner Massa (Marburg) and Dr. Friedemann Hahn (Darmstadt) for helpful discussions. We thank the reviewers for their valuable remarks and advice.
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©2019 Walter de Gruyter GmbH, Berlin/Boston
Artikel in diesem Heft
- Frontmatter
- Graphical Synopsis
- Inorganic Crystal Structures
- Preparation, structural and spectroscopical properties of silver terbium diphosphate AgTbP2O7
- Crystal structure refinement of MnTe2, MnSe2, and MnS2: cation-anion and anion–anion bonding distances in pyrite-type structures
- The crystal structure of hibbingite, orthorhombic Fe2Cl(OH)3
- Mg[(UO2)2(Ge2O6(OH)2]·(H2O)4.4, a novel compound with mixed germanium coordination: cation disordering and topological features of β-U3O8 type sheets
- Polarized mapping Raman spectroscopy: identification of particle orientation in biominerals
- Organic and Metalorganic Crystal Structures
- Evaluation of N–H···O hydrogen bond interactions in two new phosphoric triamides with a P(O)[NHCH(CH3)2]2 segment by means of topological (AIM) calculations, Hirshfeld surface analysis and 3D energy framework approach
- Crystallographic Computing
- HKLF5Tools: a program for processing diffraction data of non-merohedrally twinned crystals
Artikel in diesem Heft
- Frontmatter
- Graphical Synopsis
- Inorganic Crystal Structures
- Preparation, structural and spectroscopical properties of silver terbium diphosphate AgTbP2O7
- Crystal structure refinement of MnTe2, MnSe2, and MnS2: cation-anion and anion–anion bonding distances in pyrite-type structures
- The crystal structure of hibbingite, orthorhombic Fe2Cl(OH)3
- Mg[(UO2)2(Ge2O6(OH)2]·(H2O)4.4, a novel compound with mixed germanium coordination: cation disordering and topological features of β-U3O8 type sheets
- Polarized mapping Raman spectroscopy: identification of particle orientation in biominerals
- Organic and Metalorganic Crystal Structures
- Evaluation of N–H···O hydrogen bond interactions in two new phosphoric triamides with a P(O)[NHCH(CH3)2]2 segment by means of topological (AIM) calculations, Hirshfeld surface analysis and 3D energy framework approach
- Crystallographic Computing
- HKLF5Tools: a program for processing diffraction data of non-merohedrally twinned crystals
