FAQ: How do I solve a structure?

How do I 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

Either: In the main interface menus choose "Sir92" or "Shelxs" from the "Solve menu" (or any other software you like). A dialog will prompt you to import the resulting solved structure.

or:

• type: \FOREIGN SIR92 or \FOREIGN SHELX
• Exit CRYSTALS \END and run the direct methods program (Sir92 or Shelxs).
• Reopen CRYSTALS and import the file that was output by the structure solution program.

Category FAQ Category Solving structures