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wangyong8569

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[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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1楼 2018-12-13 15:29:37

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wangyong8569

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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.