chem cryst
CRYSTALS manual
University of Oxford

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- Crystals Primer
Getting Started
 Example Of A Simple Structure
 Overview
 Basic Data Input
 The Model
 Fourier Maps
 Preparation Of The Model
 Refinement
 Seeing The Structure
 Molecular Geometry
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 The Data Base
 Tailoring The Program
 Advanced Refinements
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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 Primer

Contents

1. Getting Started
2. Example Of A Simple Structure
3. Overview
4. Basic Data Input
5. The Model
6. Fourier Maps
7. Preparation Of The Model
8. Refinement
9. Seeing The Structure
10. Molecular Geometry
11. Publication Listings
12. Cif Files
13. Documentation
14. The Data Base
15. Tailoring The Program
16. Advanced Refinements
17. Scripts
18. Data Lists And Instructions


[Crystals Primer | Getting Started | Example Of A Simple Structure | Overview | Basic Data Input | The Model | Fourier Maps | Preparation Of The Model | Refinement | Seeing The Structure | Molecular Geometry | Publication Listings | Cif Files | Documentation | The Data Base | Tailoring The Program | Advanced Refinements | Scripts | Data Lists And Instructions ]

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