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How to determine structures when single crystals cannot be grown: opportunities for structure determination of
Kenneth D M Harris1, Eugene Y Cheung
1School of Chemistry, Cardiff University, P.O. Box 912, Cardiff, Wales, UK. HarrisKDM@cardiff.ac.uk
Chemical Society Reviews
|October 14, 2004
Summary
Determining crystal structures from powder X-ray diffraction data is crucial for materials that cannot form single crystals. Recent advancements, particularly direct-space methods, enhance structure solution for molecular solids.
Area of Science:
- Materials Science
- Crystallography
- Solid-State Chemistry
Background:
- Single crystal X-ray diffraction is limited for materials that cannot be grown as large, high-quality single crystals.
- Polycrystalline powders necessitate alternative methods for crystal structure determination.
Purpose of the Study:
- To highlight recent developments in determining crystal structures directly from powder diffraction data.
- To focus on structure solution challenges for molecular solids.
- To provide an overview of the state-of-the-art in this field.
Main Methods:
- Powder X-ray diffraction techniques.
- Direct-space strategies for structure solution.
- Analysis of molecular solids.
Main Results:
- Direct-space strategies have significantly improved structure solution capabilities for molecular solids.
- Recent developments offer new opportunities for crystal structure determination from powder data.
- The article details fundamental aspects and provides application examples.
Conclusions:
- Powder X-ray diffraction is an essential tool for crystal structure determination when single crystals are unavailable.
- Direct-space methods represent a significant advancement in solving structures of molecular solids from powder data.
- Continued development in these techniques expands the scope of crystallographic analysis for diverse materials.