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关于squeeze的应用
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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. 这是审稿人的问题，我不明白是什么意思，各位大侠们能不能告诉我呢？我应该怎么做 [ Last edited by lhjxgy on 2011-7-1 at 09:47 ] |
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