Article ; Online: The single-atom R1: a new optimization method to solve crystal structures.
Acta crystallographica. Section A, Foundations and advances
2024 Volume 80, Issue Pt 3, Page(s) 237–248
Abstract: A crystal structure with N atoms in its unit cell can be solved starting from a model with atoms 1 to j - 1 being located. To locate the next atom j, the method uses a modified definition of the traditional R1 factor where its dependencies on the ... ...
Abstract | A crystal structure with N atoms in its unit cell can be solved starting from a model with atoms 1 to j - 1 being located. To locate the next atom j, the method uses a modified definition of the traditional R1 factor where its dependencies on the locations of atoms j + 1 to N are removed. This modified R1 is called the single-atom R1 (sR1), because the locations of atoms 1 to j - 1 in sR1 are the known parameters, and only the location of atom j is unknown. Finding the correct position of atom j translates thus into the optimization of the sR1 function, with respect to its fractional coordinates, x |
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Language | English |
Publishing date | 2024-03-18 |
Publishing country | United States |
Document type | Journal Article |
ZDB-ID | 2020844-3 |
ISSN | 2053-2733 ; 1600-5724 ; 0108-7673 |
ISSN (online) | 2053-2733 ; 1600-5724 |
ISSN | 0108-7673 |
DOI | 10.1107/S2053273324001554 |
Database | MEDical Literature Analysis and Retrieval System OnLINE |
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