General Sketch
1. Start Olex2, and navigate to the directory with the .hkl file produced by CrysalisPro.
2. Click Solve
3. Build the model
4. Refine the model
5. Add H atoms
6. Refine anisotropic temperature factors
7. Go to Work -> Report.
8. Add relevant information in various spots (Collection, Crystal...)
9. Merge Cif to integrate the entered information into the Main CIF
10. Validate Cif
11. Click "CheckCifReport", read the output, and take care of any issues.
Some explanation of the issues can be found by clicking on the alert symbol (e.g. PLAT230_ALERT_2_C). This should open a web browser to a description of the problem with some strategies to fix it.
Keyword definitions are described in an Acta cryst paper located on the desktop.
The EditCifInfo button can be used to edit the CIF, potentially adding some keywords.
Comments:
Example Alerts and how they were dealt with:
refine_ls_shift was too big - switch from Lev-Mar to Gau-New
Flack test results are ambiguous - possible with low Z atoms or if centric - remove absolute stereochemistry from Cif
PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF - add:
_iucr_refine_instructions_detail
;
;
and insert the final .res file between the semicolons
Z = number of formula units in unit cell
Z' = number of independent formula units in unit cell