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?

4.1: 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).

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).

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).