Advanced Crystallography: Refinement of Disordered ... - Bruker

Example 3 - Fe 3 (CO) 12 ConclusionsCollection of low temperature (100K) data to high resolution(0.40 Å) facilitates the separation of overlapped peaks inthe disordered structure.The refinement of the structure using the PART -1 instructionin SHELX(TL) allows a stable refinement of the Fe 3 (CO) 12structure with no restraints.The final structure a 100K exhibits only minor deviations fromidealized C2v molecular symmetry with symmetricallybridging carbonyl ligands.Although the results of the lower resolution (0.65 Å) datasetcollected at room temperature are not as precise, bothstructures are nearly superimposable with the 100Kstructure.