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CRYSTALS manual
University of Oxford

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Introduction To The System
 Definitions And Conventions
 The Crystals Database
 Initial Data Input
 Reflection Data Input
 Atomic And Structural Parameters
 Structure Factors And Least Squares
 Fourier Routines
 Analysis Of Results
 Twinned Crystals
 Matrix Calculations
 Obsolete Commands
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chem cryst news

5 June 06 >> CRYSTALS Version 12.84 replaces 12.83.
Arie van der Lee has implemented a Archive/Restore facility in Cameron. As usual, more small cif enhancements (thanks to Bill Clegg). Improved hydrogen prediction on methyls, thanks to Simon Parsons complaining about the old method. List of fixes.
21 Jan 06 >> IUCr Computing Commission Newletter No 5 . contains an article comparing facilities in CRYSTALS, SHELXL and SIR
21 Jan 05 >> Richard Cooper has moved to Oxford Diffraction.
11 Oct 04 >> An updated CRYSTALS wiki is available. [Recent Changes].
05 Jul 05 >> Updated manuals are now available as PDF files. These files are not generated automatically, but reflect the manuals as of 5 July 2005. Contact the authors if you require a slightly updated version.
20 July 04 >> An article has been published in J. Appl. Cryst giving details of the refinement of atoms continously disordered along a line, on a ring, or on the surface of a sphere (the "special shapes" facility in CRYSTALS).
2 July 04 >> The X-ray crystallographic structure analysis software CRYSTALS is being distributed from our website at an ever increasing rate, which has now risen to more than 6000 downloads a year... more....
18 Feb 04 >> A couple of photos of the diffraction equipment in its new home. In addition, Karl Harrison has made some 360° panoramas from various locations in the building, including the diffraction suite (basement of the office building).
Other news >> Details of crystallographic meetings, jobs, and developments are available on the IUCr notices page.


Crystals Manual

Contents

1. Introduction To The System
2. Definitions And Conventions
3. The Crystals Database
4. Initial Data Input
5. Reflection Data Input
6. Atomic And Structural Parameters
7. Structure Factors And Least Squares
8. Fourier Routines
9. Analysis Of Results
10. Twinned Crystals
11. Matrix Calculations
12. Obsolete Commands


[Crystals Manual | Introduction To The System | Definitions And Conventions | The Crystals Database | Initial Data Input | Reflection Data Input | Atomic And Structural Parameters | Structure Factors And Least Squares | Fourier Routines | Analysis Of Results | Twinned Crystals | Matrix Calculations | Obsolete Commands ]

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