Charge Flipping at Work:A Case of Pseudosymmetry

摘要

Structure solution by X-ray diffraction is an indispensable tool for structural chemistry.Its success requires the measurement of reliable structure factor moduli and mathematical techniques that find the missing phases in a high-dimensional space.Although the phase problem of crystallography has been largely overcome by direct methods,troublesome cases still occur.In this paper,we propose the application of the new ah initio charge flipping algorithm(CF)and present a challenging example for which it clearly outperforms current software practice.