The Direct Methods of X-ray Crystallography

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Science  11 Jul 1986:
Vol. 233, Issue 4760, pp. 178-183
DOI: 10.1126/science.233.4760.178


The electron density function ρ(r) in a crystal determines its difaction pattern, that is, both the magnitudes and phases of its x-ray diffraction maxima, and conversely. If, however, as is always the case, only magnitudes are available from the diffraction experiment, then the density function ρ(r) cannot be recovered. If one invokes prior structural knowledge, usually that the crystal is composed of discrete atoms of known atomic numbers, then the observed magnitudes are, in general, sufficient to determine the positions of the atoms, that is, the crystal structure.