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Tutorials and Examples

Louis Farrugia's WinGX Single Crystal Suite

Structure Solution Using Shelxs 97/Shelxs86

The CCP14 Homepage is at http://www.ccp14.ac.uk

[Tutorials page] | [WinGX Tutorial Index]

This example assumes you have done the determination of the space group using WinGX in a previous tutorial page..

The starting information that is normally known before starting WinGX is:

  • Wavelength of radiation used.
    • 0.71073 Angstrom (Mo K-alpha)
  • Space group
    • C2/c
  • Unit Cell Dimensions:
    • a=13.3860(0.002) b=7.4230(0.002) c=15.1340(0.001) beta=107.710(0.05)
  • Cell contents/Composition:
    • Cs2TiSi6O15
    • Z (number of formula units in the cell) =4 (WinGX can try to estimate Z)
  • 2-theta scan range
    • 2 to 30
  • Colour and habit of crystals
    • colorless, transparent tabular-shaped crystals.
  • Crystal size
    • 0.24mm x 0.24mm x 0.10mm
  • Absorption Correction: Analytical using crystal faces (distances in mm)
    FACE      2   0   0   0.12000
    FACE     -2   0   0   0.12000
    FACE      0   2   0   0.12000
    FACE      0  -2   0   0.12000
    FACE      0   0   2   0.05200
    FACE      0   0  -2   0.05200

At this point we have already defined the space group and Now we wish to try and solve this inorganic phase using Shelxs. If not already open, run WinGX to bring up the following Menu Bar

Starting Menu Bar

From the menu, select Files, Job Paths, Move Working Directory and select the root file (hkl or ins) from which you are going to work with.

Selecting file/project to use

Click on Solve, Shelxs menu option to start to try and solve the structure using Shelxs.

About to run Shelx via the menu

If you have done absorption correction prior to trying to solve the structure, WinGX will prompt you for which dataset you wish to use. In this case, we will go for the Analytical corrected data.

Select which absorption corrected dataset to use

WinGX will then provide the following menu options for solving the structure via Direct Methods, Patterson or Partial Structure Expansion.

Shelxs selection options

Select the Direct Methods and run.

Shelxs selection options

When Shelx Finishes, you can then enter Cameron or another graphics program of your choice; or examine the Shelx output files.

If not satisfied with the suggested solution, you can either play with the Shelxs options, try Shelx 86 via the same method, or try one of the Sirware programs such as Sir92 or Sir97; or DIRDIF.

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