You should try the "CALC ALL" option and then analyze the ( long) output file where, if present, a complete geometrical analysis, together with the possible pi-pi interactions are reported.

Feel free to contact me also drectly on my personal email if you need further help.

PLATON does it.

Thanks Rajaboopathi and Francesco. Until now, I have used Mercury by visual inspection of the packed structures. Short contact lists have been helpful also. However, in case of very complex molecules the operation is not trivial, so I am looking for a software able to find automatically pi-pi interactions. Francesco, which option of Platon should I use?

You should try the "CALC ALL" option and then analyze the ( long) output file where, if present, a complete geometrical analysis, together with the possible pi-pi interactions are reported.

Feel free to contact me also drectly on my personal email if you need further help.

yes, it easy to find such bond, why you don't try Mercury software

Yes, you can open your cif file with the WinGX crystallographic programs. Then go to Analyse and select the program PARST. You can have listed in the output (parst.lst) all the intermolecular contacts below a threshold value you ask for. For example you can choose the sum of van der Waals radii of carbon atoms.

In case you don't know where to look:

Mercury is available here http://www.ccdc.cam.ac.uk/Solutions/FreeSoftware/Pages/FreeMercury.aspx

WinGX is available here

http://www.chem.gla.ac.uk/~louis/software/wingx/

Platon is here

http://www.chem.gla.ac.uk/~louis/software/platon/

I'm sure other useful packages are available too ...

Thanks to everyone for the helpful suggestions, guys!

Cheers.

Newly, Olex2 has also some pi-pi interaction detection capabilities. I am not sure about Olex and Topos.

I believe that you may also find useful to perform an Hirshfeld surface analysis on your structure. This would provide an easy-to-catch picture of all the relevant intermolecular contacts, including all the possible CH...pi and stacking interactions in the unit cell. Besides, in this way you would be able to estimate the relative amount of different kind of specific intermolecular interactions in setting up the overall non-covalent interaction network in your structure. You can find full details in a couple of very good papers by Mark Spackman & co-workers (McKinnon et al., Acta Cryst. (2004). B60, 627-668; Spackman & Jayatilaka, CrystEngComm, 2009, 11, 19--32). A free software (CrystalExplorer) able to perform this kind of analysis starting from a .cif file should be also available (Jayatilaka et al., Acta Cryst. (2006). A62, s90).

Hope this helps you.

Which parameters in the output (.lst) PLATON file is to be checked ? Please help.

you can use Olex software