Tóm tắt
TheWinGXsuite provides a complete set of programs for the treatment of small-molecule single-crystal diffraction data, from data reduction and processing, structure solution, model refinement and visualization, and metric analysis of molecular geometry and crystal packing, to final report preparation in the form of a CIF. It includes several well known pieces of software and provides a repository for programs when the original authors no longer wish to, or are unable to, maintain them. It also provides menu items to execute external software, such as theSIRandSHELXsuites of programs. The programORTEP for Windowsprovides a graphical user interface (GUI) for the classicORTEPprogram, which is the original software for the illustration of anisotropic displacement ellipsoids. The GUI code provides input capabilities for a wide variety of file formats, and extra functionality such as geometry calculations and ray-traced outputs. The programsWinGXandORTEP for Windowshave been distributed over the internet for about 15 years, and this article describes some of the more modern features of the programs.
