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Endeavour Features: Space-group Determination

Endeavour Features Overview...
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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.

Since version 1.6 this task can be done automatically, either by setting the option "(Re-)determine space group after optimization" or by simply clicking the corresponding symbol in the toolbar.

Besides this, the space-group determination can be done step-by-step using variable tolerance parameters and listing found symmetry elements, using the "Find Symmetry" wizard. The example with the screen shots below starts with the structure of RuS2 that has been solved in P1:

Structure of ruthenium disulfide, described in space-group P1

Find Symmetry - Parameters 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.
Find Symmetry - Symmetry elements In the second step, the symmetry elements found in the structural model are listed.
Find Symmetry - Transformation 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.

Structure of ruthenium disulfide - described in the correct space-group

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...