chem cryst
CRYSTALS manual
University of Oxford

Getting Started

Chapter 1: Data Organisation

1. Organise your computer. Create a master folder to hold all your structures and keep each structure in a sub-folder of this: e.g. c:\strs\compound1\

2. Copy the crystallographic data in to the sub-folder. CRYSTALS likes data from Nonius CAD4, DIP or KappaCCD machines, or alternatively simply a SHELX format .INS/RES and .HKL file.
Take care: If you open a data file with WORD, you may accidentally save it as a WORD document. Use notepad, EDIT, or some other ASCII text editor.

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

4. The CRYSTALS window is divided into several areas:
On the right: The model window, initially filled with a pretty backdrop of Oxford (submissions of new backdrops for future releases are welcome!). This will display the model once the structure is solved.
Above the model: The model toolbar, lets you change the appearance and functioning of the model window.
At the very top: The menu bar. The pull down menus represent the principal stages of structure analysis, working from left to right.
Below that: The main toolbar, provides quick access to some common options that should also be in the menus.
On the upper left:The text output window. This displays the results of calculations, or asks the user questions. It has a large scroll-back capability.
Below that: The information tabs. This panel can be hidden away, as can the toolbars, by clicking the little triangles in the bar that divides them from their neighbouring elements.
And below that: 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). If you are a new user, you shouldn't worry too much about the text input line.
At the very bottom: A status bar. Shows progress during long calculations, and status as CRYSTALS is doing different things.

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.
Double clicking on the .DSC file will start CRYSTALS in that folder, using that .DSC file.
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. The currently in use files may be opened quickly using the "Files" tab on the information panel.
PUBLISH.* files. These are final listings for preparing papers.

[Data Organisation | Using The Guide | Importing Shelx Data ]