Chapter 2: Autoindexing and Cell Refinement

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Step 10: New lattice refinement

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Step 10: New lattice refinement

Click the refine button again and refine in the new lattice. Check the image to make sure the predicted reflections line up on real spots.

Problems Ė predicted reflections donít line up with spots, things get worse, etc.

Your crystal may still be misindexed (see discussion in Step 12). Alternatively, you may have chosen the wrong lattice and will have to choose another lattice, usually with lower symmetry. However, these sorts of problems donít usually show up until the set integration process has begun.

How do I start over? How do I get back to P1?

To start over completely, you can go to the File menu and quit the program. However, if you just want to try autoindexing again you can click on the abort refinement button, go back to the image and re-do the peak search, and proceed as before. To re-set the space group without aborting the refinement, you can re-open the Bravais Lattice table and choose another lattice, like triclinic. Click apply & close.

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Lattice parameter refinement

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Resolution Limits, Fitting Radius and Spot Size