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[交流] 關于squeeze的應用

PLATON checks show that there is a large void of some 1472 cubic
Angstroms in  this structure.  This  is never mentioned by the authors
in the text but at the end of the CIF we see the entries:-
  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 0.530 -0.030 0.482 1472 192 ' '
which shows that SQUEEZE was used by the authors

We should be told in the text that SQUEEZE was used to remove the contributions
of disordered solvent  The contribution of any disordered solvent removed by
the SQUEEZE process should be included in the overall formula, formula
weight, density, F(000), etc., calculations reported in Table 1 and in the
CIF.    This should now be done.

The response from the authors makes no sense and the above material is still
in the CIF.  This shows that SQUEEZE removed the contributions of some 192
electrons from the unit cell or 192/8 = 24 electrons from the asymmetric unit
of this C2/m space group.  As the authors must surely know what solvent was used
to grow crystals of compound 2, presumably these 29 electrons correspond with
disordered solvent in the asymmetric unit  - and as stated previously (and ignored)
the contribution of any disordered solvent removed by the SQUEEZE process should
be included in the overall formula, formula weight, density, F(000), etc.,
calculations reported in Table 1 and in the CIF.    This should now be done.

這是審稿人的問題，我不明白是什么意思，各位大俠們能不能告訴我呢？我應該怎么做

[ Last edited by lhjxgy on 2011-7-1 at 09:47 ]

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1樓 2011-06-30 17:15:40

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