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wzgynkmlhf

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[求助] acta C审稿人的回复,请教!他的问题我觉得是不是搞错了?

I Thank you for the changes; I should however ask you for two more explanations before I can proceed with the submission.

1. Checkcif shows the discrepancy between the calculated and reported formulae; it looks like one of the hydrogen atom is partly occupied. WOuld you please check this?
2. According to Notes for Authors the final instruction (for instance .res) file should be included into cif by using the lines

_iucr_refine_instructions_details
;
(here comes the file)
;
Couls you please complete your cif file?
我从投稿的地方下载了CIF文件,在线检查了,calculated and reported formulae是一致的。而用PWT离线检查的,分子式中,H 6.96(calculated)H7(reported),
在线和离线检查都没有A,B类错误,该如何回复第一个问题?我如何知道哪一个H是无序的啊?
第二个问题,如何做,是不是在CIF文件中加入举例的行呢?我用pubcif编辑的。
谢谢。
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