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mlma

金虫 (正式写手)

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虫号: 810242
注册: 2009-07-16
性别: GG
专业: 有机分子功能材料化学

[求助] 发表文章中遇到问题求助

cry:本人不是专业的晶体学认识，发表文章中遇到了一点问题，希望那个好心人帮助一下，谢谢了。问题见下，不知道怎么改或者回答，CIF见附件：
>General
>1) Previously it was pointed out: “Manuscript Experimental Crystallography: It should be “graphite monochromated” (i.e. not a single word). Please also note that SHELXS is the structure solution program whilst refinement is performed with SHEXL. The number 97 reflects the year of update and the reference should match that. Please check and correct.”
>This has not been addressed yet.
>
>825942
>I am still concerned about the peripheral residue connected via N7. Unfortunately the authors have chosen not to include any detailed responses to previously raised questions, which would make the assessment a lot easier. Please include detailed responses to the following:
>1) Previously it was pointed out: “The ADPs of the peripheral residue (coordinated via N7) are badly behaved (some of the values are so large that it becomes questionable whether the site really is fully occupied or whether the correct atom type has been identified) and unrealistic bond geometries are present in the current model. This needs to be addressed. If a disorder model cannot adequately deal with these problems then appropriate restraints should be applied and if all else fails isotropic refinement may be considered. The data should be checked carefully for twinning or other effects that can be remedied at the data processing stage.”
>Whilst the structure was re-refined with some ADP restrains nothing seems to have been done about distorted geometries. The bond distances and angles should be carefully checked and appropriate restraints need to be applied to arrive at more standard values. Furthermore there are still abnormally shaped ellipsoids present in this part of the molecule. The checkCIF report is rather useful in marking those cases and should be consulted when addressing these problems.
>2) Previously it was asked: “Please comment on any restraints used during refinement under _refine_special_details in the cif where applicable.” This has not been addressed yet.
>3) Since the R(obs) exceeds 0.1 these high refinement statistics need to be justified under _refine_special_details in the cif.
>4) Previously it was pointed out: “There are solvent accessible voids in the structure – please add a comment in the cif under _refine_special_details. Note that if SQUEEZE was used this should also be mentioned in the cif.” This has not been addressed yet.

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