The difference Fourier-transform (DFT) method for direct crystal-structure determination*

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Abstract
A new direct method for crystal-structure determination of molecular crystals is given. The method uses the difference Fourier-transform (DFT) function which has the property of containing the molecular transform free of the origin maximum. The DFT function is calculated from the new function ΔP0T given by Canut-Amorós (1967). The method allows one to obtain the transform peaks of the molecule directly from observed Bragg-intensity data at a given temperature, or at two different temperatures. From these ΔP0T is calculated. The DFT function is then calculated by using the sampled values of ΔP0T as coefficients of a Fourier summation. The method is tested using the available Bragg-intensity data of anthracene and anthraquinone.

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