Chemical Crystallography Laboratory
University of Oxford
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Frequently Asked Questions
Chapter 4: Solving Structures
- 4.1: How do I get CRYSTALS to prepare a job for SIR92 or SHELXS?
- 4.2: It didn't work. How do I get CRYSTALS to prepare a more complicated job for SIR92 or SHELXS?
- 4.3: How do I get the solved structure from SIR92 or SHELXS back into CRYSTALS?
- 4.2: It didn't work. How do I get CRYSTALS to prepare a more complicated job for SIR92 or SHELXS?
[Top] [Index] Manuals generated on Tuesday 28 October 2003
4.1: How do I get CRYSTALS to prepare a job for SIR92 or SHELXS?
Input the necessary data:
List 1 - Cell
List 2 - Symmetry
List 6 - Reflections
List 29 - Asymmetric unit contents
Type: \FOREIGN SIR92 or \FOREIGN SHELX
Exit CRYSTALS (\END) and run the direct methods
program (Sir92 or Shelxs).
[Top] [Index] Manuals generated on Tuesday 28 October 2003
4.2: It didn't work. How do I get CRYSTALS to prepare a more complicated job for SIR92 or SHELXS?
Type: \FOREIGN SIR92 DIFFICULT or \FOREIGN SHELX DIFFICULT
Exit CRYSTALS (\END) and run the direct methods
program (Sir92 or Shelxs).
[Top] [Index] Manuals generated on Tuesday 28 October 2003
4.3: How do I get the solved structure from SIR92 or SHELXS back into CRYSTALS?
Type \SCRIPT INEMAP and follow the
instructions given. (You will be asked which program you
used to solve the structure.)
[Installation |
Getting Started |
General Questions |
Solving Structures | Graphics - Cameron
| Fourier
| Refinement
| Analysis
| Publication
| References
]
