A new method of calculating the scale factor in structure analysis

Abstract

A new method is suggested for obtaining the absolute structure factors from a set of relative intensities. It differs from the method of Wilson in that it does not depend on any statistical result. Formulae are obtained relating the sum of the intensities of all the reflexions with certain integrals involving the electron-density distribution in the atoms. The method is applicable both to two-and three-dimensional data, but in practice it is more useful in the former case. The method makes use of the available structure-factor tables, and has been verified to be valid in a number of cases where the scale factor is known. For the purpose of applying the method to unknown cases, tables of the required integrals are given for some of the commoner atoms which occur in organic crystals.