Comment 1: The formula for compound 6 is “assembled” with chemically incompatible components, namely with the combination of free hydroxide and multiply protonated N-base. N5-protonation of N4-coordinated triazole is unlikely possible at all.It could be better to remove this unrealistic triazole ½ proton as well as ½ hydroxide.Comment 2: Second, for the disordered imidazole fragment, positions of the ring C,N-atoms are in error.
N2 is Ok for its evident NH…O bond to O13 (-x, 2-y, 1-z), N…O = 2.79.But N2A gives no such contacts. Instead, C5A is in contact with O25 (-1+x, y, z) at 2.79, which is typical for NH…O bonding and it is the same as N2…O13 for the first component of the disorder. Attribution of C/N for N2A and C5A should be inverted.审稿人指出化合物6的化学式是由化学不相容的组分“组装”而成的，即游离的氢氧根和多次质子化的N-碱的组合。N4配位的三唑的N5质子化根本不可能。最好去除这种不切实际的三唑½质子和½氢氧化物。其次，对于无序的咪唑片段，环C，N-原子的位置是错误的。N2与O13（-x，2-y，1-z）有明显的NH…O键，N…O=2.79。但N2A没有提供这样的联系。相反，C5A在2.79与O25（-1+x，y，z）接触，这对于NH…O键是典型的，并且对于无序的第一组分，它与N2…O13相同。N2A和C5A的C/N归属应颠倒。审稿指出的问题很中肯，化合物6中加氢明显有问题，晶体中游离的氢氧根很难见到。需要把这些活泼氢删掉，然后根据Q峰和氢键关系重新加氢。对于无序的咪唑片段，审稿人分析的也很仔细，从成氢键的角度上证明了C和N指认错误。根据审稿人的分析修改即可。![]()
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