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CIF审稿意见求助?
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投了一篇SCI文章,其中 关于CIF部分有如下审稿意见: In particular, the Friedel pairs should be merged and the refinement repeated thereafter. The short H-H contacts are probably due to some sort of tert-butyl disorder which unfortuantely has not been sddressed in the Exp.Part. Is it reasonable to include such hydrogen with split occupancies in the refinement? Probably also the necessity for restraints orininates from the disorder? Please explain. 这什么意思啊?问题大么?怎么改啊?谢谢. |
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xi2004
至尊木虫 (职业作家)
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关于"In particular, the Friedel pairs should be merged and the refinement repeated thereafter." PLAton 回答如下. PLAT024 -------------------------------------------------------------------------------- PLAT024 Type_4 Check for required Friedel pair averaging Z<=Si -------------------------------------------------------------------------------- Averaging of Friedel pairs is strongly advised when indicated by a large su on the Flack parameter. Large su values indicate that the anomalous scattering power is too small in combination with the data quality at hand to merit refinement with a non-averaged dataset. This will generally be the case with MoKa datasets for structures containing atoms not heavier than Si. The value of the Flack parameter will be largely meaningless anyway for large su values. Use MERG 4 in case of refinement with the SHELXL97 program. Non-compliance with the above for valid scientific reasons should be discussed in detail in the experimental section of the paper. -------------------------------------------------------------------------------- |
7楼2008-09-21 00:09:14
xi2004
至尊木虫 (职业作家)
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2楼2008-09-20 17:37:50
xi2004
至尊木虫 (职业作家)
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3楼2008-09-20 17:38:08
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麻烦问下, PLAT220_ALERT_2_A Large Non-Solvent C Ueq(max)/Ueq(min) ... 5.75 Ratio --------------------------------------------------------------------------------Alert level B PLAT230_ALERT_2_B Hirshfeld Test Diff for C11 -- C12_a .. 10.61 su PLAT230_ALERT_2_B Hirshfeld Test Diff for C11 -- C13_a .. 10.62 su PLAT230_ALERT_2_B Hirshfeld Test Diff for C12 -- C11_a .. 10.59 su PLAT230_ALERT_2_B Hirshfeld Test Diff for C13 -- C11_a .. 10.62 su PLAT024_ALERT_4_B Merging of Friedel Pairs is STRONGLY Indicated . ! 这些都什么错误啊? |
4楼2008-09-20 18:48:54
