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Methods, Problems and Solutions

Available Single Crystal Structure Refinement Software relevant to Chemical Crystallography

The CCP14 Homepage is at http://www.ccp14.ac.uk
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[Structure Refinement Software] [Linking Single Crystal Suites - Ortex, Platon/System S, WinGX, XSEED]

Known Software:

Additions and corrections welcome

Also refer to Auto-Mirror/Suite and Tutorials for Single Crystal Suites that link many of these programs together at the click of a button: E.g., WinGX, ORTEX, Platon/System S, Crystals, etc.

CAOS (Crystal Analysis Operating System) - Riccardo Spagna

WinCRYSTALS 2000 (Crystals for Windows Single Crystal Suite) - David Watkin
DS*SYSTEM - Kenji Okada
  • Contact: [email protected]
  • WEB SITE
  • Solution: ShakePSD, ShakePSDL, Multan
  • Refinement: LSBF
  • Other: Includes other programs such as Parst, Pluto, Thma
  • Structure Solution Reference: "Okada, S.; Okada, K. A DIRECT-SEARCHER Automatic System (Version 4) Running on Windows Personal Computers. Z. Kristallogr. 2000, 215, 131-143."
  • Structure Refinement Reference: "Okada, S.; Okada, K. Detailed Differential Coefficients of Anomalous Dispersion Terms to Derivatives in Least-Squares Refinement for X-ray Crystallography. Comput. Chem. 2000, 24(2), 143-158."
  • Maintained by Kenji Okada at the CCP14 site: http://www.ccp14.ac.uk/ccp/web-mirrors/okada/
  • [CCP14 UK Web Mirror] | [Canadian CCP14 Mirror] | [US CCP14 Mirror] | [Australian CCP14 Mirror]
NRCVAX Suite -contact Peter White
Shelxl 97 - George Sheldrick
Sir97 - Sirware Structure Solution Software - Webmaster
Xtal Single Crystal Suite (GPL'd - GNU Style)

Known Software Suites linking into Structure Refinement Software

ORTEX for MS-Windows - P. McArdle

Platon - Ton Spek, Bijvoet Center - Utrecht University

Platon - Ton Spek

Ortep-3, WinGX, WinStruplo, WinDIRDIF and Platon for MS Windows - Louis J. Farrugia
Len Barbour's X-Seed / XSEED Website (Commercial)
  • Contact: [email protected]
  • WEB SITE
  • Single Crystal refinement Shelx with a full GUI. Optimised for supramolecular structure refinement.
  • Original at http://x-seed.net/
  • Not Mirrored
Xtal Single Crystal Suite - Xtal Suite (GPL'd - GNU Style)

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If you have any queries or comments, please feel free to contact the CCP14