SHELX

From Wikipedia, the free encyclopedia
Jump to navigation Jump to search
SHELX
DeveloperGeorge M. Sheldrick
Repository
  • {{URL|example.com|optional display text}}Lua error in Module:EditAtWikidata at line 29: attempt to index field 'wikibase' (a nil value).
Written inFortran
Engine
    Lua error in Module:EditAtWikidata at line 29: attempt to index field 'wikibase' (a nil value).
    Operating systemWindows, Linux, macOS
    TypeCrystallographic software
    LicenseFreeware for academic use / Commercial license required
    Websiteshelx.uni-goettingen.de

    SHELX is a suite of programs created by George M. Sheldrick for the determination of crystal structures from single-crystal X-ray and neutron diffraction data. The suite consists of several stand-alone executables that are compatible with modern versions of Linux, Windows, and macOS. The software is available free of charge for academic institutions, while commercial entities are required to pay for a license.[1]

    The significance of the software is highlighted by its high citation rate; a primary publication describing the program is the fifth most-cited research paper of the 21st century across all scientific fields.[2]

    Overview

    [edit | edit source]

    The individual programs can be run from graphical user interfaces such as shelXle, Olex2, Oscail, or WinGX. Alternatively, the programs can be run from the command line.

    SHELX-2019 includes the following programs:[3]

    • SHELXT – For solving crystal structures.[4]
    • SHELXS – Contains the classic direct methods for solving crystal structures.
    • SHELXL – For the refinement of crystal structures.[5]
    • PDB2INS – Generates input files for the refinement of macromolecules with SHELXL.[6]
    • CIFTAB and ShredCIF – Allow editing and processing of CIF files.
    • SHELXC, SHELXD, and SHELXE – Process structural data from macromolecules.[7]
    • AnoDe – Enables the analysis of density maps of macromolecules.

    Program architecture

    [edit | edit source]

    The programs are written in Fortran.[8] Since 2000, parallelized versions of the programs have been developed for multi-CPU computers.[9][10]

    Further reading

    [edit | edit source]
    • Sheldrick, G. M. (2008). "A short history of SHELX". Acta Cryst. A64, 112–122. doi:10.1107/S0108767307043930.
    • Müller, P., Herbst-Irmer, R., Spek, A. L., Schneider, T. R. (2006). Crystal Structure Refinement: A Crystallographer's Guide to SHELXL. (International Union of Crystallography Texts on Crystallography, Vol. 19). Oxford University Press. ISBN 978-0-19-857076-9.

    References

    [edit | edit source]
    1. ^ Lua error in Module:Citation/CS1/Configuration at line 2172: attempt to index field '?' (a nil value).
    2. ^ Lua error in Module:Citation/CS1/Configuration at line 2172: attempt to index field '?' (a nil value).
    3. ^ Lua error in Module:Citation/CS1/Configuration at line 2172: attempt to index field '?' (a nil value).
    4. ^ Lua error in Module:Citation/CS1/Configuration at line 2172: attempt to index field '?' (a nil value).
    5. ^ Lua error in Module:Citation/CS1/Configuration at line 2172: attempt to index field '?' (a nil value).
    6. ^ Lua error in Module:Citation/CS1/Configuration at line 2172: attempt to index field '?' (a nil value).
    7. ^ Lua error in Module:Citation/CS1/Configuration at line 2172: attempt to index field '?' (a nil value).
    8. ^ Lua error in Module:Citation/CS1/Configuration at line 2172: attempt to index field '?' (a nil value).
    9. ^ Lua error in Module:Citation/CS1/Configuration at line 2172: attempt to index field '?' (a nil value).
    10. ^ Lua error in Module:Citation/CS1/Configuration at line 2172: attempt to index field '?' (a nil value).
    Retrieved from "http://70.231.62.181/index.php?title=SHELX&oldid=23386925"