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extract asymmetric fragment

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  • job314undefined Offline
    job314undefined Offline
    job314
    wrote last edited by
    #1

    I have this 600 atom Ih symmetry molecular cage. I am seeking help extracting the asymmetric unit from it to enter into CRYSTAL so I can use Ih symmetry. If anybody could help me with it, I would appreciate it.

    B60C300H120O120[Ih].txt

    JB

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    • aerbaundefined Offline
      aerbaundefined Offline
      aerba Developer
      wrote last edited by
      #2

      Hi,

      Jefferson Maul has managed to generate this .cif file with 4 symmetry operators. As you suggest, there are probably more but this is what he could extract so far.

      Beautiful system by the way: looks like a Christmas tree bauble! 🎄

      Screenshot 2025-11-04 alle 08.17.24.png

      Alessandro Erba
      Professor of Physical Chemistry
      Department of Chemistry, University of Torino
      [email protected]

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