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Structure determination of [3Fe2S] complex with complicated pseudo-merohedric twinning
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Leifeng Liu
Published/Copyright:
March 6, 2012
Abstract
A route of solving crystal structures from complicated pseudo-merohedric twinning crystals was described. The structure of a [3Fe2S] complex was solved and refined in the space group of P42/n to R1 factor of 0.1789. Consequently, by deleting one of the two disordered groups in the structure, a space group of Aea2 for the absolute structure was found. The new absolute structure with four twinning components was refined to R1 about 0.1171. At the final stage, the disorder was again added to the structure. The structure in space group Aea2 with both twinning and disorder was refined to R1 of 0.0722, which implies the special structure feature.
Keywords: Space group determination; Disorder; Twinning; Single crystal structure analysis; X-ray diffraction
Published Online: 2012-03-06
Published in Print: 2012-04
© by Oldenbourg Wissenschaftsverlag, Stockholm, Germany
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Keywords for this article
Space group determination;
Disorder;
Twinning;
Single crystal structure analysis;
X-ray diffraction
Articles in the same Issue
- A crystal chemical approach to superconductivity. II. An analysis of local bond-valence distribution in inorganic compounds
- Statistical direct methods revisited. Solving the constraints
- On ‘interface-plane scheme’ and symmetric grain boundaries
- Crystal structure determination of Hägg carbide, χ-Fe5C2 by first-principles calculations and Rietveld refinement
- Structure determination of [3Fe2S] complex with complicated pseudo-merohedric twinning
- Persistence of the {…HOCO…HCN} heterosynthon in the co-crystals formed between anthranilic acid and three bipyridine-containing molecules
