These structures have been selected to demonstrate routine and advanced refinement techniques with programs OLEX2 and SHELXL. The Crystallographic_Problems file (90 MB) contains all data files and related materials except for Structure28 (separate 260 MB download). Some examples make use of Bruker programs CELL_NOW and TWINABS.
| wdt_ID | Chemical diagram | Files supplied | Theme |
|---|---|---|---|
| 1 |  |
Aspirin.p4p, Aspirtin.hkl | Hydrogen atom positions |
| 2 |  |
Structure1.p4p, Structure1.hkl | Connectivity |
| 3 |  |
Structure2.p4p, Structure2.hkl | Special position |
| 4 |  |
Structure3.p4p, Structure3.hkl | Proton transfer |
| 5 |  |
VitaminC.p4p, VitaminC.hkl | Hydrogen atom positions (pdf) |
| 6 |  |
Structure4.p4p, Structure4.hkl | Direct methods failure (pdf) |
| 7 |  |
Structure5.p4p, Structure5.hkl | Enantiomers and diastereomers (paper PDF) |
| 8 |  |
Structure6.p4p, Structure6.hkl | Connectivity. Correct MassSpec |
| 9 |  |
Structure7.p4p, Structure7.hkl | Structure building |
| 10 |  |
Structure8.p4p, Structure8.hkl | Positional disorder |
| Files supplied | Theme |