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Initial elemental analysis by X‐ray crystallography
Author(s) -
Feng Jianglin
Publication year - 2011
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/s0021889811012404
Subject(s) - atom (system on chip) , isotropy , structure factor , diffraction , x ray , crystallography , scattering , fourier transform , x ray crystallography , concentric , chemistry , hydrogen atom , physics , geometry , optics , mathematics , group (periodic table) , organic chemistry , quantum mechanics , computer science , embedded system
A method is proposed for the initial identification of non‐hydrogen atomic species in a crystal from X‐ray diffraction intensities when the chemical composition is not available. When atom positions are determined, a portion of the scattering factor curve for each atom can be obtained by Fourier synthesis with reflections from concentric shells. From these curves, the atomic number and the isotropic displacement parameter for all non‐H atoms, and the scaling constant of the structure factors, can be approximately determined.