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北京石油化工学院2026年研究生招生接收调剂公告
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tyxcn

木虫 (正式写手)

[求助] 50金币求助评审意见

各位大侠:投文章来了评审意见,恳请大家帮助,非常感谢!意见如下:The crystallography section states the datasets were collected using Mo radiation, but structure 1 was collected with Cu radiation.
The cif files are missing vital information such as the crystal system, and cif file 1 is missing hydrogen bond information (added by BOND $H in shelx).
There is a significant peak of residual electron density in structure 1. Presumably this resides beside the metal atom. A note of this peak and its position should be made in the cif file under _exptl_special_details
Modelling the solvent H2O in structure 2 as half occupancy will likely improve the overall quality of this structure.
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luxtal

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【答案】应助回帖

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感谢参与,应助指数 +1
tyxcn: 金币+10, ★★★很有帮助, 非常感谢! 2013-03-27 10:26:01
tyxcn(lijunjie84代发): 金币+10, 感谢应助! 2013-05-20 15:33:07
The crystallography section states the datasets were collected using Mo radiation, but structure 1 was collected with Cu radiation.
确认并修改收集数据所用的衍射仪的靶材料。

The cif files are missing vital information such as the crystal system, and cif file 1 is missing hydrogen bond information (added by BOND $H in shelx).
CIF不完整,很多信息需要补齐,找个ACTA E上的例子看看。

There is a significant peak of residual electron density in structure 1. Presumably this resides beside the metal atom. A note of this peak and its position should be made in the cif file under _exptl_special_details
结构中还有很高的残余峰,要么指认为原子,要么解释原因。

Modelling the solvent H2O in structure 2 as half occupancy will likely improve the overall quality of this structure.
结构2中水分子的占有率需要精修。
What_we_observe_is_not_nature_itself,_but_nature_exposed_to_our_method_of_questioning----Werner_Karl_Heisenberg
2楼2013-03-27 09:57:27
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