I have a cif file of one my compound, in the structural data file there is an atomic oxygen, which is definitely a water. But by the mistake of crystallographer during structure solving, addition of hydrogen on that atom was missed. Now we have lost the structure factor files and we want to insert H-atoms on the said atom.
First, are you sure that you don't have structure factors in your cif file? That has been the common practice now for a couple of years. However, even without the hkl values, you can use a GUI such as OLEX2 with SHELX to add H atoms at caculcated positions. You can just open the .cif file in Olex2, select the atom and type HADD.
dear Joseph S Merola, would you like to say some thing?
How to hydrogens of ammonium ion in crystallography using olex2 version 1.2.8?
I have tried AFIX options and HADD command also, but it does not work
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