Solution of DF12 using Superflip:

There are buttons for generating Superflip input and running Superflip / EDMA on the main Oscail dialog.

1.  Both Superflip.exe and EDMA.exe should be in \exe. Oscail will ask for the programs if they are absent.

2.  First solve or attempt to solve the structure using direct methods using Shelxs and look at the results using ORTEX. Ensure that the INS / INX files have SFAC and UNIT instructions that are as accurate as possible.
The files required for Superflip input file generation are: INS HKL and ORT. The latter is the ORTEX inputfile.
You should use Absen or Getspg to add the Space Group.

3.  Select Superflip Inp./OK and Run Superflip/OK.



The Superflip input file is called jobname.isf and can be examined using Edit / Edit.ISF.

4. When RUN Superfilp has been selected and the job has finished the message



is given. Follow the instructions.



The structure is broken into many pieces. Several cycles of Edit / Sel.Frg / Auto Assemble to Fragment give the full molecule.



The wonderful thing is that all atoms are correctly identified and none are missing.