Initial elemental analysis by X‐ray crystallography

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.