SHELX估计透射因子

DJ_Tokyo

相关软件或概念：Olex2[1] (Version: Olex2-1.5); PLATON[2] (Version: 60124); SHELXL[3] (Version: SHELXL-2019/3)

在使用Olex2作为图形用户界面（GUI）进行晶体结构的解析和精修时，在Report>>Crystal>>Size& Shape填入晶体尺寸并精修，通常Olex2会自动在ins文件中添加相应的SIZE指令，然而有时候Olex2会遇到bug，从而出现GUI有晶体尺寸，并且产生的CIF中也有晶体尺寸但ins文件中没有SIZE指令的情况，从而导致产生的CIF[4]文件中“_shelx_estimated_absorpt_T_max”和“_shelx_estimated_absorpt_T_min”（SHELX估计透射因子的最大值和最小值）均为问号“?”的情况，如图1所示。

▲图1 Olex2出bug导致ins中没有SIZE指令

虽然上述两个CIF项目均为问号并不会触发chekcCIF警报，但只要ins中有正常的SIZE指令，shelxl就可以给出该项目值，这只是顺手且合理的操作，而且也可避免被审稿人打回重新处理。如图2所示，在ins中添加相应的SIZE指令，产生的CIF中该两项就有具体的参数。

▲图2 正常具有参数的项目

参考文献

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