My Crystal Looks Wrong!

CrystalMaker is designed to work reliably and accurately with a wide range of file formats. Here are some tips which might help when things don't go as expected:

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.

Symmetry can be a big issue when loading data from CIF files generated by third-party programs. The CIF file specification calls for explicit listings of symmetry operators ("general equivalent positions"), but many third-party programs ignore this, and rely on the spacegroup symbol. Unfortunately, there is no agreed syntax for the spacegroup symbol and/or its symmetry settings - so this can lead to problems.

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 in the Bonds Inspector: you may need to increase the bond lengths..

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

4. Check the Range!

When loading many text formats, CrystalMaker will default to showing the first unit cell. This may result in molecules being truncated (e.g., for a molecular crystal whose molecules straddle the cell boundary). Try expanding the plot range or, for a molecular crystal, use the Show Molecular Cell command.

5. Send us Your Data!

We can't mind-read, so if you do have a problem with a structure that you can't resolve on your own, please send us your input file, so we can take a look.

Troubleshooting CIF Files

Troubleshooting PDB Files

Overlapping Atoms?!