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tingting7673銅蟲 (初入文壇)
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[求助]
審稿意見里晶體學數(shù)據(jù)問題 已有1人參與
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文章審稿意見回來啦,晶體學數(shù)據(jù)問題,求助各位高手大俠: 審稿意見:We see from the CIF that there are 2 Uiso/Uij restrained atom sites, 7 distance or angle restraints and 20 least-squares restraints used in the refinement. So that the reader can be fully aware of what was done to generate the reported models, we should be told - at least in the "_refine_special_details" section of the CIF or in an ESI text - exactly what these restraints were and why they were necessary. [An easy way to show what restraints were employed(but not why they were needed) is to include the relevant lines from the SHELXL.ins file in the "_refine_special_details" section of the CIF. This should now be done.] 好像是說ins文件里的幾處限定需要在cif文件中refine_special_details 后面寫出是什么限定以及為什么這么做,我的ins文件中的限定主要有這幾個地方: dfix 0.95 0.02 o10 h1a o10 h1b dfix 1.55 0.02 h1a h1b dfix 3.00 0.02 k1 h1a k1 h1b isor 0.001 0.001 o11 O11' dfix 0.85 0.01 o9 h99 dfix 0.85 0.01 o9 h98 dfix 1.39 0.01 h99 h98 各位高手能不能告訴我怎么寫啊,萬分感謝中。 |
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銅蟲 (初入文壇)
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