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liaowangna新蟲 (正式寫手)
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[求助]
求助如何回復(fù)審稿人提出的晶體學(xué)意見
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投了一篇Acta Crystallographica Section C: Structural Chemistry，審稿人提了兩個專業(yè)的問題，求助各位大牛，該如何回復(fù)，謝謝。 （1）I am puzzled by the displacement parameters in the two structures. The data collection temperature was 100 K, but even so the adps seem tiny. In fact for the triclinic structure, refinement with Shelxl rather than olex.refine causes the O-atom to become non-positive definite. I notice that very tight ISOR restraints were applied to the refinement, though this isn't mentioned in the experimental section and such high weights can not be physically reasonable. ISOR 0.001 0.002 $C $N $O $F ISOR 0.0001 0.0002 S1 （2）Both structures were determined using Cu-K\a radiation and since they contain iodine, absorption was fierce. I suspect that the multiscan corrections applied are not quite up to the job, and preliminary face indexed corrections might be a good idea for both structures. |
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