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1.1 We are told in the text description that these are isostructural, however these two compounds are also beautifully isomorphous, not just isostructural. With isomorphous structures it would be preferable for the authors to have chosen a common origin and labelling scheme for the two compounds. Unfortunately this has not been completed here. Also in neither of the CIFs for compounds 1 or 2 do the reported coordinates correspond with fully connected ligand sets. This of course should be corrected for the structure chosen as the one used as the common labelling and origin for the two structures. The authors can take their SHELXL.ins file for the better of the two complexes and use that (with appropriate cell and chemical type changes as suggested above) as the input file for a new refinement of the other complex. This will then ensure that compounds 1 and 2 have a common origin, labelling scheme and fully-connected ligand sets. Please note that the re-numbering of the structures is not essential for acceptance. 1.2 We should be told in the descriptive text that the free water molecule lies on a twofold axis. 1.3 It is not required to attempt to refine H-atoms coordinates and Uiso values as presently reported for compound 2. The authors could have allowed for all the H atoms as riding, following the advice in the SHELXL manual which states:- "For most purposes it is preferable to calculate the hydrogen positions according to well-established geometrical criteria and then adopt a refinement procedure which ensures that a sensible geometry is retained." |
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xi2004
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1.1. 两个化合物中相应原子的标号要改成一致, 而且最好选择common origin. 这样利于比较. 此其一. 另外, 要让配体连在一起, 而不是零碎的. 此其二. 另外, 由于两个化合物是isomorphous, 编辑建议对其中一个化合物做了以上第二的改动后,直接把改好的.ins中的原子坐标等拷贝到另外一个化合物的.ins中. 这样就能保证第一点. 1.2. 结构描述时要说明"the free water molecule lies on a twofold axis." 1.3. ompound 2的H就不要refine了,画蛇添足了. |
3楼2009-08-06 13:36:04
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2楼2009-08-06 11:47:26
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5楼2009-08-06 21:47:46
