The use of punched cards in molecular structure determinations. III. Structure-factor calculations of X-ray crystallography

A method is described whereby the rapid calculation of the structure factors of X-ray crystallography is accomplished on punched cards and International Business Machines. The method is sufficiently flexible to allow its application to any space group. The principles set forth may also be applied to other formerly laborious calculations, such as the application of the method of least squares to crystal-structure determinations