Am trying to refine a synthesized sodium silicate crystal xrd pattern against a cod 2106900 reference phase in fullprof and am get warning!! The fractional coordinate in almost the H exceeds 1.2!.
Please is there a way i can remedy the warning as the refinement won't converge. While having a high chi^2 value of 13.9
The atomic coordinates of hydrogen should not be varied with a pattern obtained on an X-ray laboratory diffractometer. You must fix them to the values of your cif file (I suppose obtained from single crystal data). The same is true for isotropic thermal factors, that you must fix or otherwise refine by a contrain such as for example by attributing the same value to all of them. The high value of chi2 is due to other problem of your crystallographic model, I do not think that is due to the problem with hydrogen coordinates
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