"Chirality and accurate structure models by exploiting dynamical effects in continuous-rotation 3D ED data". Raw data and JANA refinement files.
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<strong>Chirality and accurate structure models by exploiting dynamical effects in continuous-rotation 3D ED data</strong><br> 3D ED data sets of 5 compounds and JANA refinement files of 12 compounds <strong>Relevant tools</strong><strong>:</strong> PETS2: data reduction and analysis of electron diffraction patterns Download program and access step-by-step tutorials at http://pets.fzu.cz/ Palatinus, L. <em>et al.</em> Specifics of the data processing of precession electron diffraction tomography data and their implementation in the program PETS2.0. <em>Acta Cryst. B</em><strong>75</strong>, 512–522 (2019). DOI: 10.1107/S2052520619007534 JANA2006: crystal structure model refinement program Download program from http://jana.fzu.cz/ and access step-by-step tutorials at http://pets.fzu.cz/ Results here were obtained with JANA2006. We recommend using JANA2020. Petricek, V., Dusek, M. & Palatinus, L. Crystallographic Computing System JANA2006: General features. <em>Z. Kristallogr.</em> <strong>229</strong>, 345–352 (2014). DOI: 10.1515/zkri-2014-1737 DYNGO: Bloch wave program, calculates dynamical diffraction intensities and derivatives Program automatically included in JANA2006/JANA2020 Palatinus, L., Petříček, V. & Corrêa, C. A. Structure refinement using precession electron diffraction tomography and dynamical diffraction: theory and implementation. <em>Acta Cryst. A</em><strong>71</strong>, 235–244 (2015). DOI: 10.1107/S2053273315001266 <strong>3D ED data sets:</strong> STW_HPM-1 (RT) was measured on a JEOL JEM-2100-LaB6 and diffraction patterns were recorded with an ASI Timepix detector. Another sample of STW_HPM-1 was measured at a temperature of 100 K after cryotransfer with a Titan Krios (CETA-D detector). The other data sets were measured on an FEI Tecnai G2 20 (Olympus SIS Veleta, CCD). Each data set contains the raw diffraction patterns (*.tif) and the basic input files needed to reproduce the data reduction with PETS2 as used in the associated publication (*.pts2, *.celllist, *.cenloc). Step-by-step tutorials are provided for quartz and glycine (and selected steps for abiraterone acetate) at http://pets.fzu.cz/. α-quartz, stepwise continuous-rotation and precession-assisted (2 data sets from the same crystal) natrolite, stepwise continuous-rotation and precession-assisted (2 data sets from the same crystal) cobalt aluminophosphate (CAP), static ED patterns recorded in 0.1° steps (3 data sets from 2 crystals) abiraterone acetate, stepwise continous-rotation (5 data sets from 5 crystals) STW_HPM-1, continuous-rotation (1 data set, room temperature) STW_HPM-1, continuous-rotation (1 data set, <em>T</em> = 100 K, cryotransfer) <strong>JANA refinement and CIF files:</strong> CIF (Crystallographic Information Framework) files include two data items. The first is related to the dynamical and the second to the kinematical refinement. Relevant parameters and statistics specific for dynamical refinement are found in the field _refine_special_details. JANA files are provided for the dynamical and kinematical refinement at the stage after the final refinement cycle together with the original input files generated by PETS2. For quartz and natrolite, relevant files for the refinements against precession-assisted 3D ED data are included. For abiraterone acetate and limaspermidine, relevant files for the absolute structure determination are included. α-quartz albite mordenite natrolite STW_HPM-1 cobalt aluminophosphate (CAP) CAU-36 α-glycine carbamazepine (+)-limaspermidine abiraterone acetate MBBF4 For the kinematical refinements based on more than one data set, the self-written tool "CompInt" (unpublished) was used. The tool can be found in the file "tool_scalehkl_compint.zip". Input (*.hkl, *.compint) and output files (*.scalehkl) are provided in the respective folder with the JANA files. Raw data sources of other data sets relevant for the associated publication are given in the SI of the associated publication.
**利用连续旋转三维电子衍射（3D ED）数据中的动力学效应构建手性与精确结构模型** 包含5种化合物的三维电子衍射数据集与12种化合物的JANA精修文件。 **相关工具** PETS2：电子衍射数据归约与分析程序，可从http://pets.fzu.cz/下载程序并获取分步教程。Palatinus, L. 等人. 进动电子衍射断层扫描数据的数据处理细节及其在PETS2.0程序中的实现. 《Acta Crystallographica Section B》**75**, 512–522 (2019). DOI: 10.1107/S2052520619007534 JANA2006：晶体结构模型精修程序，可从http://jana.fzu.cz/下载程序，分步教程可访问http://pets.fzu.cz/。本研究结果基于JANA2006获得，我们推荐使用JANA2020。Petricek, V., Dusek, M. & Palatinus, L. 晶体学计算系统JANA2006：通用特性. 《Zeitschrift für Kristallographie》**229**, 345–352 (2014). DOI: 10.1515/zkri-2014-1737 DYNGO：布洛赫波程序，用于计算动力学衍射强度及其导数。该程序已自动集成于JANA2006/JANA2020中。Palatinus, L., Petříček, V. & Corrêa, C. A. 基于进动电子衍射断层扫描与动力学衍射的结构精修：理论与实现. 《Acta Crystallographica Section A》**71**, 235–244 (2015). DOI: 10.1107/S2053273315001266 **3D ED 数据集:** STW_HPM-1（室温）在JEOL JEM-2100-LaB6仪器上采集，衍射图案由ASI Timepix探测器记录。另一批STW_HPM-1样品经低温转移后在100 K温度下使用Titan Krios（CETA-D探测器）采集数据。其余数据集均在FEI Tecnai G2 20仪器（配备Olympus SIS Veleta CCD探测器）上采集。每个数据集包含原始衍射图案（*.tif）以及复现本研究使用PETS2进行数据归约所需的基础输入文件（*.pts2、*.celllist、*.cenloc）。分步教程可在http://pets.fzu.cz/获取（针对石英与甘氨酸，以及醋酸阿比特龙的部分步骤）。 本次涵盖的样品包括：α-石英（同一晶体采集2组步进式连续旋转与进动辅助三维电子衍射数据）、钠沸石（同一晶体采集2组步进式连续旋转与进动辅助三维电子衍射数据）、钴铝磷酸盐（CAP，2颗晶体采集3组0.1°步长的静态电子衍射图案）、醋酸阿比特龙（5颗晶体采集5组步进式连续旋转三维电子衍射数据）、STW_HPM-1（室温，1组连续旋转数据）、STW_HPM-1（100 K低温，经低温转移，1组连续旋转数据） **JANA 精修与CIF（晶体学信息框架，Crystallographic Information Framework）文件:** CIF文件包含两类数据项，分别对应动力学精修与运动学精修结果。动力学精修的相关参数与统计信息可在_refine_special_details字段中查看。JANA精修文件包含最终精修循环后的动力学与运动学精修结果，以及PETS2生成的原始输入文件。针对石英与钠沸石，提供了基于进动辅助三维电子衍射数据的精修相关文件。针对醋酸阿比特龙与limaspermidine，提供了绝对结构测定相关的精修文件。 本次涵盖的精修样品包括：α-石英、钠长石、丝光沸石、钠沸石、STW_HPM-1、钴铝磷酸盐（CAP）、CAU-36、α-甘氨酸、卡马西平、(+)-limaspermidine、醋酸阿比特龙、MBBF4。 对于基于多组数据集的运动学精修，使用了自主开发的工具"CompInt"（未发表），该工具可在文件"tool_scalehkl_compint.zip"中获取。输入文件（*.hkl、*.compint）与输出文件（*.scalehkl）已随JANA文件一并提供至对应文件夹。与本研究相关的其他数据集的原始数据来源可参见本研究的支持信息（SI）。
