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小木蟲論壇-學術科研互動平臺 » 材料區(qū) » 晶體 » 晶體解析 » 這類錯誤如何解決
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這類錯誤如何解決 已有2人參與
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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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您好，麻煩您幫我看看這些問題如何修改？ 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. |
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6樓2018-12-17 13:32:30
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您好，麻煩您幫我看看這些問題如何修改？ 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樓2018-12-17 13:33:01
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