The computer programs PSSP and WinPSSP use direct-space methods to solve the crystal structures of organic solids from X-ray powder diffraction. Direct-space methods have radically changed the scope of powder diffraction, nowadays including crystal structure solution. However, the methodologies and public domain software are rather young, with less than 300 crystal structures published before 1999, and at present less than 1% of the total organic and organometallic structures deposited in the Cambridge Structural Database. To disseminate the crystal structure determination methods from powders, it has been proposed to improve the average student training in crystallography and to increase the user friendliness of the software. Towards the latter objective, we have made available a Windows OS version of the direct-space methods program PSSP (running in MS_DOS mode), to solve the structures of small-molecule organic solids, as well as some instructional videos expected to be useful for undergraduate and inexperienced users. WinPSSP is freely downloadable at http://users.uoi.gr/nkourkou/winpssp. This software, the practical application of the direct-space methods and our expectations for undergraduate use will be discussed.

WinPSSP: An educationally-geared software for crystal structure determination of organics from powders

254th National Meeting (2017)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.