最近一个晶体学数据审稿人问得真的很仔细，一开始要我把squeeze得到的sqf文件里的最后一行要加上到底squeeze掉什么的说明，然后加上了，结果又来了新一轮的修改，审稿人让我解释squeeze得到的电子数比我用EA和TG计算得到的电子数不一致。我能想到的是因为我的骨架全部是CuInS等重原子，可能会产生多余的残留电子密度，然后被squeeze掉了，大神们看看这样解释合适吗？
PS：下面是审稿人的具体问题，列了四条，感觉就是一个问题



1.  From the CIF we see that the contributions of some 7178 electrons were removed from the unit-cell contents by the SQUEEZE process.  This is equivalent to the removal of 7178/4 = 1795 electrons per asymmetric unit, which is also the Formula unit in this case.

2.  We are now told in the text that the contribution of missing solvent which should be added to the formulation is 11(C~7~NH~16~)·7.1H~2~O.  We also see in the _platon_squeeze_details text in the CIF:- “Disordered solvents including 11 protonated 3,5-DMP (C7NH16) molecules and 7.1 water molecules (H2O) have been removed from each formula unit by the SQUEEZE process.”
This solvent contribution then corresponds with (11 x 65) + (7.1 x 10) electrons = 786 electrons.

3.  Unfortunately this 786 electron solvent contribution is very much smaller than the 1795 value deduced from the SQUEEZE calculations above.

4.  Some further explanation from the authors is now required. 返回小木虫查看更多