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小木蟲論壇-學(xué)術(shù)科研互動平臺 » 材料區(qū) » 晶體 » 晶體解析 » 求助 急
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(UO2)2(μ2-OH)(μ3-OH)(his)(CH3CO2) (his=histidine) (1)審稿人意見不會處理 In the previous report there was the comment:- “1.4 We see from the CIF that there are 12 Uiso/Uij restrained atom sites and 102 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.] The authors have replied to this with the text:- “1.4 We have refined the structure of complex 1 carefully again, and the “_refine_special_details” section was added.” Inspection of the submitted CIF shows that there are now 2 Uiso/Uij restrained atom sites and 12 least-squares restraints used in the refinement - but no details in the explanatory details in the CIF. This should be corrected. In this revised version, geometry calculations show that N2 is only 2.80(3) Å from O1 at (3/2-x, 3/2-y, 1-z). As a 2.80(3) Å separation could be consistent with an N-H•••O hydrogen bond, could it be that the H3A atom shown as being bonded to N3 is only present with half-occupancy and is shared with N2? Again a careful examination of a difference map in the plane of N2,C7,N3,C8,C6 might settle this perceived problem. |
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2樓2014-09-27 12:23:17
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