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Structure determination from unindexed powder data from scratch by a global optimization approach using pattern comparison based on cross-correlation functions
A method of ab initio crystal structure determination from powder diffraction data for organic and metal–organic compounds, which does not require prior indexing of the powder pattern, has been developed. Only a reasonable molecular geometry is required, needing knowledge of neither unit-cell parame...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
International Union of Crystallography
2022
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9004021/ https://www.ncbi.nlm.nih.gov/pubmed/35411858 http://dx.doi.org/10.1107/S2052520622001500 |