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★声明：本文仅代表个人观点，笔者学识有限，资料整理过程中难免存在疏漏谬误，请不吝指正。 跟着审稿意见学习限制命令使用原则 最近，有小伙伴遇到晶体数据方面的审稿意见找笔者帮忙处理，其中有部分审稿意见如下： 审稿意见1原文： The authors use a significant number of ISORrestraints in their structure refinements. ISOR restraints are intended only tobe used for isolated atoms which other restraints cannot be applied. Theauthors should use in preference to ISOR instead in the first instance RIGUrestraints (which have a structural basis), and add SIMU restraints (which area broader more general restraint) if required. If an ISOR restraint is beingapplied to atom(s) that are part of a molecule (i.e. the atom(s) have molecularbonds), then if application of RIGU and SIMU restraints is not satisfactory,then the atom should instead be refined isotropically (a single isotropicthermal parameter is used, NOT an ISOR instruction), as the data is not goodenough for the anisotropic model to be applied (or there is unresolved modelproblems that need to be addressed). 审稿意见1大意： 作者在结构精修中使用了大量ISOR限制（参阅推文“SHELXL指令之ISOR”）。ISOR限制仅适用于无法应用其他限制的孤立原子。作者应优先采用具有结构基础的RIGU [1]限制（参阅推文“SHELXL指令之RIGU”），并在必要时添加更广泛通用的SIMU限制（参阅推文“SHELXL指令之SIMU”）。若需对分子中的原子（即存在分子键合的原子）应用ISOR限制，则当RIGU和SIMU限制效果不理想时，应改用各向同性精修（采用单一各向同性热参数，而非ISOR指令），因数据不足以支持各向异性模型的应用（或存在待解决的模型问题）。 审稿意见2原文： Aglobal SIMU restraint has been applied to all carbon atoms. Generally, a SIMUshould only be used if the more scientifically correct RIGU and DELU restraintshave failed to resolve the issues and should be added in addition to the rigidbond restraint used (generally RIGU now). An ISOR instruction has also beenadded inappropriately – ISOR is only intended for isolated single atoms (forexample a chloride anion or a water oxygen) which do not form bonds and hencecannot be restrained with rigid bond restraints. 审稿意见2大意： 已对所有碳原子施加全局SIMU限制。通常，仅当更科学准确的RIGU和DELU限制（参阅推文“SHELXL指令之DELU”）无法解决问题时，才应使用SIMU限制，并需在已使用的刚性键限制（现通常为RIGU）基础上额外添加。此外，还错误地添加了ISOR指令——ISOR仅适用于孤立单原子（例如氯离子或水分子中的氧原子），这些原子不形成化学键，因此无法通过刚性键限制进行限制。 参考文献 [1] Thorn, A.;Dittrich, B.; Sheldrick, G. M. Enhanced Rigid-Bond Restraints. Acta Cryst. 2012, A68, 448–451. DOI:10.1107/S0108767312014535.
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