Hello everyone! I am doing single crystal neutron diffraction of whose structure is known. How can I determine what parameters to look for in a valid refinement for Fcalc/Fobs?
Hey there Rahul Goel! It's awesome that you're diving into single crystal neutron diffraction. When it comes to validating your refinement, especially with a known crystal structure, there are a few key parameters to keep your eyes on.
First off, check out the R-factor (or R1) and the goodness-of-fit (GOF). These metrics give you Rahul Goel a solid indication of how well your calculated structure matches up with the observed data. A low R-factor and a high GOF are what you're aiming for.
Next up, scrutinize the refinement convergence. Ensure that the refinement process has reached a stable and consistent state. This is crucial for reliability.
Also, don't forget about the thermal parameters (B-factors). They provide insights into the thermal motion of atoms within your crystal structure. If they align with expectations and show reasonable values, it's a good sign.
Lastly, consider consulting with experts or utilizing validation tools and software to double-check your results. Collaboration and verification are key in scientific endeavors.
By keeping a keen eye on these parameters and leveraging available resources, you'll be well-equipped to conclude the validity of your single crystal neutron diffraction refinement. Keep up the great work!
Thankyou Kaushik Shandilya Sir for the answer. I will keep in mind about the parameters to look for valid results.
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