This is not a problem, just an alert, a point for your attention. If you wish to publish this CIF, say in Acta Cryst, you need to put a mention of SQUEEZE in comments (CIF block _vfr_PLAT051_ALERT_1).

No need to put molecules in CIF, instead you need to put correct molecular weight, density, F(000), etc.

I agree with the coments that Dr. Zubatyuk has sent you to resolve your problem.

Ok, I have incorporated these lines into the CIF file, but when making checkcif I'm get ting the same alert, but this will be OK for publication as long as the CIF file contains the explanation of this alert. I'm right?

You ask if you need to include the SQUEEZED water molecules in the CIF file. I always do so that the intensive properties agree with the crystal composition. There is need for some reforms in the ways SQUEEZED data are reported and how CHECKCIF responds to them. Until then, report the full formula and add a sentence to the Experimental section explaining exactly what you have done.

Thank you Arnold, one question, how the SQUEEZED water molecules have to be added to the CIF file?

I always give the elemental composition as it would be with the solvent included. I usually assume a stoichiometric ratio assuming that SQUEEZE will usually (if not always) underestimate the solvent contribution ... in your case probably 24 water molecules is what I would add. Also, check the void volumes. Some may be too small for solvent, in which case do not include these contributions. Errors will be generated, but ignore (but explain) them. The CIF file needs a new entry for the real formula, to be compared to that derived from the atom list. Until then, it will be messy.

Thank you Arnold for your answer.

I also think that it should be an entry in the cif file to clearly indicate the moelcules removed from cif using squeeze and the real formula, and then update checkcif to read this information and give appropriate alerts.

As suggested by Arnold Rheingold, the elemental composition should be realistic to match actual unit cell content (as close as possible) even if it gives level A alerts. This is needed also to have correct calculated density, F000, absorption coefficient, etc. Of course you have to insert comments in the cif explaining alerts. The best way to do this is:

1) copy content of *.sqf which is generated by PLATON when performing SQUEEZE. It lists coordinates of voids found, their volume and electron counts as well as field for squeeze specific comments at the end:"_platon_squeeze_detais"

2) You could also insert answers/explanations to alerts into CIF file in the format that checkCIF understands. For example, for alert you mentioned it should look like:

_vrf_PLAT051_XXX

;

PROBLEM: Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by . 46.18 Perc.

RESPONSE: ???

;lock

Where XXX is label of block data_XXX and ??? is your explanation.

The easiest way to get it done is to run checkCIF through IUCr web site. The output will include response templates for all level A alerts which you simply copy into cif (I put it right after data_XXX). Now when you run checkCIF you will still see alerts but with explanations.

Best regards,

Peter Zavalij

Thank you Peter for your explanation

Could you please help me

I solved one crystal structure. The cif file is showing alert-A about the Molecular weight issues. How can I solve those solvent disorder issues? Edit

1.    CHEMW03_ALERT_2_A ALERT: The ratio of given/expected molecular weight as calculated from the _atom_site* data lies outside

2.    PLAT043_ALERT_1_A Calculated and Reported Mol. Weight Differ by ..     314.25 Check

3.    PLAT051_ALERT_1_A Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by .      24.98 %

4.       PLAT601_ALERT_2_A Structure Contains Solvent Accessible VOIDS of .        524 Ang3

In shellX you can edit ins file and then refine .it will be all right@Venkata R Sabbasani