Endeavour Features: Space-group Determination

Endeavour Features Overview...
Previous: Structure Solution Wizard...
Next: Molecular Structures...

If the space-group cannot be determined from the diffraction pattern without ambiguity, the structure must be solved in a common subgroup of several possible space-groups or even in P1. Hence, the full space- group must be determined once a reasonable structural model has been found. Endeavour provides an easy-to-use tool (SFND/RGS; written by R. Hundt, Bonn 2000) in order to perform this task. As an example, the structure of RuS2 has been solved in P1:

	First, the tolerance parameters for the search of symmetry elements have to be set; good default values are provided which allow a successful space-group determination in many cases.
	In the second step, the symmetry elements found in the structural model are listed.
	Afterwards, the space-group is calculated from this list of symmetry elements.

Finally, the space-group is applied to the model; the atoms are located on special positions, thus the number of atoms in the asymmetric unit is reduced.

It should be noted that the symmetry-finder in Endeavour can also be used to check whether an already solved crystal structure contains undiscovered symmetry elements and could thus be described in a higher space-group!

Endeavour Features Overview...
Previous: Structure Solution Wizard...
Next: Molecular Structures...