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Yes one can obtain better quality structures from routine X-ray data collection

机译：是的可以通过常规的X射线数据收集获得质量更好的结构

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Single-crystal X-ray diffraction structural results for benzidine dihydrochloride, hydrated and protonated N,N,N,N-peri(dimethylamino)naphthalene chloride, triptycene, dichlorodimethyltriptycene and decamethylferrocene have been analysed. A critical discussion of the dependence of structural and thermal parameters on resolution for these compounds is presented. Results of refinements against X-ray data, cut off to different resolutions from the high-resolution data files, are compared to structural models derived from neutron diffraction experiments. The Independent Atom Model (IAM) and the Transferable Aspherical Atom Model (TAAM) are tested. The average differences between the X-ray and neutron structural parameters (with the exception of valence angles defined by H atoms) decrease with the increasing 2θmax angle. The scale of differences between X-ray and neutron geometrical parameters can be significantly reduced when data are collected to the higher, than commonly used, 2θmax diffraction angles (for Mo Kα 2θmax > 65°). The final structural and thermal parameters obtained for the studied compounds using TAAM refinement are in better agreement with the neutron values than the IAM results for all resolutions and all compounds. By using TAAM, it is still possible to obtain accurate results even from low-resolution X-ray data. This is particularly important as TAAM is easy to apply and can routinely be used to improve the quality of structural investigations [Dominiak (2015). LSDB from UBDB. University of Buffalo, USA]. We can recommend that, in order to obtain more adequate (more accurate and precise) structural and displacement parameters during the IAM model refinement, data should be collected up to the larger diffraction angles, at least, for Mo Kα radiation to 2θmax = 65° (sin θmax/λ < 0.75 Å−1). The TAAM approach is a very good option to obtain more adequate results even using data collected to the lower 2θmax angles. Also the results of translation–libration–screw (TLS) analysis and vibrational entropy values are more reliable for 2θmax > 65°.
机译：分析了盐酸联苯胺，水合和质子化的N，N，N，N-哌啶（二甲基氨基）萘，三茂铁，二氯二甲基三茂铁和十甲基二茂铁的单晶X射线衍射结构结果。提出了关于这些化合物的结构参数和热参数对分离度的严格讨论。将对X射线数据进行细化的结果与从高分辨率数据文件中截取的不同分辨率进行了比较，并将结果与​​中子衍射实验得出的结构模型进行了比较。测试了独立原子模型（IAM）和可转移非球面原子模型（TAAM）。 X射线和中子结构参数之间的平均差异（由H原子定义的价角除外）随2θmax角的增加而减小。当将数据收集到比常用的2θmax更高的衍射角（对于MoKα2θmax> 65°）时，X射线和中子几何参数之间的差异范围可以大大减小。对于所有分辨率和所有化合物，使用TAAM精制技术为研究化合物获得的最终结构和热参数与中子值更好地符合中子值。通过使用TAAM，即使从低分辨率X射线数据中仍然可以获得准确的结果。这一点尤其重要，因为TAAM易于应用并且可以常规用于提高结构研究的质量[Dominiak（2015）。 UBDB的LSDB。美国布法罗大学]。我们可以建议，为了在IAM模型细化过程中获得更充分（更准确，更精确）的结构和位移参数，至少应收集最大衍射角的数据，至少对于MoKα辐射到2θmax= 65° （sinθmax/λ<0.75Å -1 ）。 TAAM方法是一个很好的选择，即使使用收集到的较低2θmax角度的数据也可以获得更充分的结果。对于2θmax> 65°，平移-自由-螺钉（TLS）分析和振动熵值的结果也更可靠。

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