Small molecules: the PLATON toolbox

Anthony (Ton) L. SpekNational Single Crystal Service facility, Utrecht University, NL

The PLATON toolbox consists of a large number of 'small molecule' tools that were either adapted from exciting software or developed from scratch and collected into a single Fortran based source. The program has a history of about 30 years and is developed similar to SHELX as a single author program in the context of the needs of our national small molecule service facility. Both UNIX (Linux) and MS-Windows implementations are available.

PLATON started as a geometry analysis and graphics program. Over time tools for the analysis for missed symmetry (ADDSYM), twinning (TwinRotMat), the handling of disordered solvents (SQUEEZE), ab-initio structure solution on the basis of the charge flipping approach (FLIPPER) etc. were integrated. The UNIX version of PLATON also contains a complete automatic structure determination package (SYSTEM-S). PLATON is used as part of the Web-based IUCr PLATON/CHECKCIF structure validation tool.

The talk will present details of some of the implemented algorithms and the tutorials will include examples of applications of the various tools.