Hello
I have this hydrogen sulfate salt of a molecule, that i obtained a single crystal of it
The single crystal was sent to be analysed by single crystal XRD in France, i received the results and the crystal did diffract, but i noticed that there is some extra atoms: two oxygens and one hydrogen (13OB,O14B, H14B)
I have an idea of my own (a thought am not sure if its even scientific): the extra molecules are actually O13A, O14A, H14, but they vbirate/vibrated causing them to shift position to 13OB,O14B, H14B
Any ideas about an explanation or the cause ? can i still publish this structure even with the extra atoms ?
Ps: I know that he engineer who passed them is competent because we worked with him before on many single crystals and everything was smooth.
Hi Oussama,
Did you check occupancies of all atoms in your model?
Most likely you have an alternative conformation for this part of the compound.
There are no perfect crystals. In your case there are two distinct conformations which formed the crystal. And you see the merged picture of these two conformations. It is very common in crystallography.
Best regards,
George.
George Minasov
thank you sir for your answer
The engineer, he told my supervisor that he double checked everything !
so i understand from you words " its very common" that this strucutre can be published with no problems in peer-review
thank you again sir
Oussama Kheireddine Nehar This is a disordered structure. The O13 and O(14)H groups have more than one binding sites ( more than one possible orientations). The desordered structures are accepted by all journals. You can also do a checkCIF/PLATON validation, and the service could notify you for any wrong.
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