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CrystalMaker Advice Centre  

My crystal structure doesn't look right. Any advice?

If your crystal structure doesn't look quite right, here are some quick tips:

  1. Check your input data
    Check that you've entered the crystal data correctly - did you mistype any coordinates? Remember also that for crystals, coordinates should be entered as fractional coordinates - so all your values should (ideally) be in the range 0-1.

    As a quick guide, use the Transform > List Bonds command to check bond distances. If you find atoms at zero-distance from the central atom, you've certainly made a mistake! (perhaps you entered too many atoms in the asymmetric unit?).

  2. Check the symmetry
    You may also have a problem with your symmetry. If you entered a spacegroup symbol, it might be that you need to use an origin offset, or to experiment with different origin settings.

    You'll probably find the Spacegroups Browser useful here: display the Edit Crystal window (Edit > Structure), then click the Browse button. You can now explore different spacegroups settings, including unconventional ones (turn on the Show Unconventional Settings checkbox) and different origin choices.

  3. Check the bond specifications
    If your atomic coordinates are correct but you don't get the correct coordination polyhedra displayed, check the bond specifications: you may need to increase the bond lengths (or edit the atom sizes if you're using the "calculate from radii" bond length mode) to encompass all the coordinating atoms.

    When working with a polyhedral model, note that polyhedral styles can be assigned for different elements and/or different sites, using the Atoms pane of the Model Options window - you don't have to accept whatever default styles CrystalMaker assigns.


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