PDF(Pubmed)
Abstract：
Perfect merohedral twinning of crystals is not uncommon and complicates structural analysis. An iterative method for the deconvolution of data from perfectly merohedrally twinned crystals in the presence of noncrystallographic symmetry (NCS) has been reimplemented. It is shown that the method recovers the data effectively using test data, and an independent metric of success, based on special classes of reflections that are unaffected by the twin operator, is now provided. The method was applied to a real problem with fivefold NCS and rather poor-quality diffraction data, and it was found that even in these circumstances the method appears to recover most of the information. The software has been made available in a form that can be applied to other crystal systems.
摘要：
晶体的完美二面体孪生并不少见，并且使结构分析变得复杂。在存在非晶体学对称性（NCS）的情况下，已重新实现了一种迭代方法，用于对完美的二面孪晶晶体的数据进行反卷积。结果表明，该方法利用测试数据有效地恢复了数据，和一个独立的成功衡量标准，基于不受孪生算子影响的特殊反射类，现在提供。该方法适用于具有五倍NCS和质量较差的衍射数据的实际问题，人们发现，即使在这种情况下，该方法似乎也能恢复大部分信息。该软件已以可应用于其他晶体系统的形式提供。
