<i>CRYSTALS</i>version 12: software for guided crystal structure analysis

Abstract

The determination of small-molecule structures from single-crystal\nX-ray data is being carried out by researchers with little or no crys-\ntallographic training. At the same time, completely automatic crystal\nstructure analysis can still only be achieved under very favourable\nconditions. Many of the problems that cause automatic systems to fail\ncould be resolved with suitable chemical insight, and until this is built-\nin, programs continue to need human guidance. CRYSTALS version\n12 contains a modern crystallographic human-interface design, and\nnovel strategies incorporating chemical knowledge and sensible\ncrystallographic guidance into crystal structure analysis software.