coreCIF.dic-2.4 Discussion List #8
George M. Sheldrick gsheldr at shelx.uni-ac.gwdg.deThu Jun 29 13:28:46 BST 2006
- Previous message: coreCIF.dic-2.4 Discussion List #8
- Next message: coreCIF.dic-2.4 Discussion List #8
- Messages sorted by: [ date ] [ thread ] [ subject ] [ author ]
My term doesn't finish until July 21st, but since restraints and constraints have come up again I cannot resist commenting. The main reason why it is not possible to reproduce a crystal structure refinement from the data in CIF file is that most of the information about the restraints and constraints that were applied in the refinement has been lost or degraded. It is no secret that the majority of small molecule structures are refined with a program called SHELX. The last time a change was made to the definitions of the restraints and constraints used by that program was 1993. In fact many of them date back to the 1976 version. Surely we have had enough time to find a way of incorporating this information properly into a CIF file? Otherwise I may feel obliged in the next version of SHELX (if there is one) to embed the .res file - which contains all this information in a concise and unambiguous form - into the CIF file, as many users have requested. George Howard Flack wrote: > Term has finished. > -- Prof. George M. Sheldrick FRS Dept. Structural Chemistry, University of Goettingen, Tammannstr. 4, D37077 Goettingen, Germany Tel. +49-551-39-3021 or -3068 Fax. +49-551-39-2582
- Previous message: coreCIF.dic-2.4 Discussion List #8
- Next message: coreCIF.dic-2.4 Discussion List #8
- Messages sorted by: [ date ] [ thread ] [ subject ] [ author ]
More information about the coreDMG mailing list