check也未显示有问题

图片在这

QQ截图20190223133515.png

引用回帖:

4楼: Originally posted by DJ_Tokyo at 2019-02-23 14:59:35
可能是解析的时候用了SQUEEZE程序将溶剂贡献去掉了

请问这样算是结构解析错误吗？我如果想知道溶剂的，又应该怎么做呢？

引用回帖:

6楼: Originally posted by DJ_Tokyo at 2019-02-23 15:36:07
用squeeze之前的数据找溶剂结构...

我的溶剂只有水，请问根据sqf文件，怎么计算水的大概个数呢
# SQUEEZE RESULTS (Version =  70515)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
  _platon_squeeze_void_nr
  _platon_squeeze_void_average_x
  _platon_squeeze_void_average_y
  _platon_squeeze_void_average_z
  _platon_squeeze_void_volume
  _platon_squeeze_void_count_electrons
  _platon_squeeze_void_content
   1  0.164  0.849 -0.099        83        35 ' '
   2  0.336  0.349  0.599        83        35 ' '
   3  0.664  0.651  0.401        83        35 ' '
   4  0.836  0.151  0.099        83        35 ' '
_platon_squeeze_void_probe_radius                  1.20
_platon_squeeze_details                           
，

要想确定水分子的个数只能通过TGA和EA来准确判断，通过电子数目计算意义不大。