Hailey Anna K, Hiszpanski Anna M, Smilgies Detlef-M, Loo Yueh-Lin
Department of Chemical and Biological Engineering, Princeton University , Princeton, NJ 08544, USA.
Cornell High Energy Synchrotron Source, Cornell University , Ithaca, NY 14853, USA.
J Appl Crystallogr. 2014 Nov 18;47(Pt 6):2090-2099. doi: 10.1107/S1600576714022006. eCollection 2014 Dec 1.
The toolkit is a simple-to-use computational tool that helps users identify the unit-cell lattice parameters of a crystal structure that are consistent with a set of two-dimensional grazing-incidence wide-angle X-ray scattering data. The input data requirements are minimal and easy to assemble from data sets collected with any position-sensitive detector, and the user is required to make as few initial assumptions about the crystal structure as possible. By selecting manual or automatic modes of operation, the user can either visually match the positions of the experimental and calculated reflections by individually tuning the unit-cell parameters or have the program perform this process for them. Examples that demonstrate the utility of this program include determining the lattice parameters of a polymorph of a fluorinated contorted hexabenzocoronene in a blind test and refining the lattice parameters of the thin-film phase of 5,11-bis(triethylsilylethynyl)anthradithiophene with the unit-cell dimensions of its bulk crystal structure being the initial inputs.
该工具包是一种易于使用的计算工具，可帮助用户识别与一组二维掠入射广角X射线散射数据一致的晶体结构的晶胞晶格参数。输入数据要求极少，并且易于从使用任何位置敏感探测器收集的数据集中组装，并且要求用户对晶体结构做出尽可能少的初始假设。通过选择手动或自动操作模式，用户可以通过单独调整晶胞参数来直观地匹配实验反射和计算反射的位置，或者让程序为他们执行此过程。证明该程序实用性的示例包括在盲测中确定氟化扭曲六苯并蔻多晶型物的晶格参数，以及以其块状晶体结构的晶胞尺寸作为初始输入来优化5,11-双（三乙基甲硅烷基乙炔基）蒽二噻吩薄膜相的晶格参数。
