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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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wangyong8569

至尊木虫 (著名写手)

[求助] 这类错误如何解决 已有2人参与

My questions was: “the suggestion was to delete PART 2 and refine the occupancy of the non-disordered PF6 molecules.”
Your answer “We have deleted PART 2 and refine the occupancy of both PF6 molecules as follows:...After the occupancy of both PF6 molecules changed, the R-value of  raise from 0.0870 to 0.0908. We deleted some Most Disagreeable Reflections to reduce the R-value.”
Yes, PART 2 is deleted, but the occupancy was not refined, but set to one. What is the reason for?  If you refine the occupancies of each anion using two free variables, the R-value doesn’t raise, but improves and also the adp’s get more reasonable.  Please refine occupancy or note, why it is not done.
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wangyong8569

至尊木虫 (著名写手)

引用回帖:
2楼: Originally posted by Tab呱呱 at 2018-12-13 18:56:48
讲了半天,数据呢,而且你提问的方式也太粗糙了,我们根本没法帮你

您好,麻烦您帮我看看这些问题如何修改?

Structure b (CCDC 1850768): C69 H66 F12 Mn N17 O3 P2 Ru2
My questions was: “the suggestion was to delete PART 2 and refine the occupancy of the non-disordered PF6 molecules.”
Your answer “We have deleted PART 2 and refine the occupancy of both PF6 molecules as follows:...After the occupancy of both PF6 molecules changed, the R-value of CCDC 1850768 raise from 0.0870 to 0.0908. We deleted some Most Disagreeable Reflections to reduce the R-value.”
Yes, PART 2 is deleted, but the occupancy was not refined, but set to one. What is the reason for?  If you refine the occupancies of each anion using two free variables, the R-value doesn’t raise, but improves and also the adp’s get more reasonable.  Please refine occupancy or note, why it is not done.
7楼2018-12-17 13:33:01
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Tab呱呱

木虫 (正式写手)

【答案】应助回帖

感谢参与,应助指数 +1
讲了半天,数据呢,而且你提问的方式也太粗糙了,我们根本没法帮你
2楼2018-12-13 18:56:48
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匿名

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精修问题可私信


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感谢参与,应助指数 +1
wangyong8569: 金币+5 2018-12-15 21:40:34
wangyong8569: 金币+5 2019-02-27 08:19:31
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3楼2018-12-14 09:02:31
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Tab呱呱

木虫 (正式写手)

引用回帖:
3楼: Originally posted by lich666 at 2018-12-14 09:02:31
这不就是让你精修占有率么,精修了就行了,就是ins里原子信息11.000000那排。

主要是他说自己把无序删掉了,精修了占有率,现在问题是他怎么精修的,为何精修会出现R值变大的情况。
4楼2018-12-14 09:31:18
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