Dear users,

I have a data at 2.2 A resolution. I am able to model AlF3 into the electron density (fig attached). However after one cycle of refinement the AlF3 molecule is exploding and the atoms move apart (fig2).

AlF3 is already present in refmac library. First, I used that. But it broke up after refinement.

Then, I extracted AlF3 coordinate from already published PDB and prepared the cif file. But, it also failed. I modified the cif file by changing the bond lengths according to the broken AlF3 structure but it was of no help.