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gzesxx

木虫 (小有名气)

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虫号: 455693
注册: 2007-11-10
专业: 有机分子功能材料化学

[交流] 请问编辑提的问题该怎么解决

_refine_ls_abs_structure_details 'Flack (1983), 1495 Freidel pairs'
_refine_ls_abs_structure_Flack 0.95(1)

For the absolute structure to be correctly determined the Flack parameter should be 0 with in 3 x su. Clearly the coordinates for your structure need to be inverted to get to the correct absolute structure. This must be done before the paper can be considered further for publication. I have therefore advised Chester to put the paper on hold until this problem is resolved. I would suggest that you invert the structure (MOVE 1 1 1 -1 in SHELXL) and recreate the CIF with the Abstract, Comment etc from the original accepted version but with new coordinates and other changes that will accompany the correction to the absolute structure. It will also be necessary to provide new Figures and structure factors to reflect the changes that have been made. Once this has been done, please send the revised CIF, Figures and structure factors directly to me by e-mail, together with the .RES and .LST files produced by the final refinement cycles. Once this has been done, I will arrange for the files to be uploaded and the paper accepted.

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