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求用Platon改变最大电荷密度和显示分子间键
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以前没用过platon，现在发文章，修改时主审说maximum electron density value大了，要我用plation修下，请各位高手帮忙，怎么修，最好详细点。还有就是用shelxtl解单晶时输入Htab但是分子键作用力没有显示，怎么办，用plation怎么修。下面是主审给的： I see a problem in maximum electron density value in compound 2 of 3.034 eÅ-3. As this structure contains solvent accessible voids of 84 Å3 the problem could be disordered solvent molecule (possibly water molecule). If this is a problem I recommend authors to use Platon Squeeze procedure in modelling this disorder solvent molecule. After refinement with new "squeezed" HKL data maximum electron density should be much lower, and new CIF should be than deposited with the CCDC (structure will retain same CCDC number - 706730). Platon Squeeze procedure used in disordered solvent modelling should be mentioned in Experimental, and all data in text and tables should be checked and if it is necessary changed. If authors think that problem is not disordered solvent they must give detailed explanation for such high maximum electron density in Experimental, specify the name of the nearest atom to this maximum and its distance from the maximum. [ Last edited by li84song on 2009-6-18 at 09:34 ] |
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