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Solving the structures of light‐atom compounds with powder charge flipping
Author(s) -
Šišak Jung Dubravka,
Baerlocher Christian,
McCusker Lynne B.,
Yoshinari Tomohiro,
Seebach Dieter
Publication year - 2014
Publication title -
journal of applied crystallography
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.429
H-Index - 162
ISSN - 1600-5767
DOI - 10.1107/s1600576714016732
Subject(s) - atom (system on chip) , charge (physics) , series (stratigraphy) , symmetry (geometry) , reflection (computer programming) , variety (cybernetics) , effective nuclear charge , crystallography , algorithm , materials science , chemistry , molecular physics , physics , computer science , mathematics , geometry , quantum mechanics , organic chemistry , parallel computing , biology , programming language , artificial intelligence , ion , paleontology
While the powder charge flipping (pCF) algorithm has been applied successfully to a variety of inorganic compounds, reports on its application to organic structures, in particular those consisting of light atoms only, are rare. To investigate the reason for this apparent incongruity, a series of light‐atom structures were tested using the pCF algorithm implemented in the program Superflip . The data sets, which covered varying degrees of reflection overlap, had resolutions of approximately 1 Å, and the structures ranged from 40 to 136 atoms per unit cell. Both centrosymmetric and noncentrosymmetric structures were investigated. A modified pCF approach, which was developed in a separate study, was tested on several compounds whose structures could not be solved by applying the basic pCF algorithm in Superflip . The results show that organic structures with no heavy atoms and low symmetry do indeed test the limits of the pCF algorithm in Superflip . The study has allowed a few guidelines for approaching such problems to be formulated.