Chemical Crystallography Laboratory
University of Oxford

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Frequently Asked Questions

Chapter 2: Getting Started

1. Organise your computer. Create a master folder to hold other sub-folders, one for each new compound, e.g. c:/cpds/cpd1

2. Copy the crystallographic data in to the sub-folder. This can be a SHELXS hkl file or CAD4/Mach3 data collection and psi curves. Take care: If you open a data file with WORD, you may accidentally save it as a WORD document. Use WORDPAD, notepad, EDIT, or some other text editor

3. Click the CRYSTALS icon, and use the browser to find the folder containing your data. Click OK.

4. The CRYSTALS window is divided into four areas:
The display window, initially filled with the CRYSTALS logo.
The menu bar. The pull down menus represent the principal stages in structure analysis, working from left to right.
The text output window. This displays the results of calculations, or asks the user questions. It has a large scroll-back capability.
The text input line. This is below the output window. The cursor automatically moves to this area when you type. The 'arrow' keys enable you to recover previous input (like the DOSKEY utility).

5. CRYSTALS creates many files:
A binary database for each structure, always named CRFILEV2.DSC. NEVER try to edit this file. This file enables CRYSTALS jobs to be restarted from where they were left off. All other files may be opened with a text editor e.g. notepad, wordpad, or edit.
Text files BETACRYS.Lnn and BETACRYS.Mnn. The number nn is automatically incremented with each run of the program. These files can generally be deleted without looking at them unless the analysis begins to go wrong. They provide post-mortem information.
PUBLISH.* files. These are final listings for preparing papers.

[Installation | Getting Started | General Questions | Solving Structures | Graphics - Cameron | Fourier | Refinement | Analysis | Publication | References ]