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tritiger

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[求助] 晶体中有2个乙醇，编辑说用SQEEZE模式消除一下，如何消除？

这是编辑的回信，也高手出马。

1. The investigation shows that there is not ethanol/water solvent, but most likely two disordered ethanol molecules. However, exact localization of these molecules at room temperature is very problematic even for experts.

I obtained R-factor 5.4% with two disordered ethanol molecules.

2. I generally do not support use of SQUEEZE procedure, but in this particular case I would recommend you to do so and use solvent mask.

This way, I obtained R-factor 4.5%

3. Please, re-refine the structure either using disordered solvent model or using solvent mask procedure.

4. The structure represents bis-ethanol solvate, no water here, please make corrections.

5. If you decide to go with the solvent mask, this must be explicitly stated in the paper

6. I see your description of hydrogen bonds is wrong. Please, check carefully and make corrections.

7. The rest of my criticisms from the previous letter applies. I apologize for losing your res and hkl files.

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