CRYSTALS enhancements: refinement of atoms continuously disordered along a line, on a ring or on the surface of a sphere
The program CRYSTALS [Betteridge, Carruthers, Cooper, Prout & Watkin (2003). J. Appl. Cryst. 36, 1487] has been extended to include an option for the refinement of a continuous electron density distribution lying along a line, a ring or on the surface of a sphere. These additional non-atomic...
| Autori principali: | , , , , |
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| Natura: | Journal article |
| Lingua: | English |
| Pubblicazione: |
International Union of Crystallography
2004
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| Soggetti: |
| Riassunto: | The program CRYSTALS [Betteridge, Carruthers, Cooper, Prout & Watkin (2003). J. Appl. Cryst. 36, 1487] has been extended to include an option for the refinement of a continuous electron density distribution lying along a line, a ring or on the surface of a sphere. These additional non-atomic electron distributions can be refined in any combination with traditional anisotropically distributed spherical atoms, including the refinement of `partial' atoms overlapping with the special electron distributions. |
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