Crystallographic problems

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