Processed data associated with the structure determination of carmine

This Zenodo entry is comprised of the following datasets: 1. The folder "Carmine_SHELX.zip" contains several files pertaining to the integrated 3D ED data. It contains output files from SHEXLT for the initial structure solution, with attempted space groups of (a) I4(1)/a, (b) I4(1), (c) I-4. The zip folder also contains two CIFs, each being a slightly refined structure solution (mainly changes in atom assignments), refined over 50 refinement cycles to show the stability of the butterfly-shaped motif upon further refinement. The structure appears better resolved in I4(1)/a due to the higher order Laue group (4/m). Due to the limited resolution of the 3D ED data, the structure was further refined against powder X-ray diffraction data (CCDC 2371686). Raw data can be found as Zenodo record 14278562 (DOI: 10.5281/zenodo.14278562).本Zenodo条目包含如下数据集： 1. 文件夹"Carmine_SHELX.zip"内含多份与整合三维电子衍射（3D ED，3D Electron Diffraction）数据相关的文件。其中包含用于初始结构解析的SHEXLT软件输出文件，尝试了三种空间群：(a) I4₁/a、(b) I4₁、(c) I-4。该压缩文件夹还包含两个晶体信息文件（CIF，Crystallographic Information File），二者均为经过小幅精修的结构解析结果（主要调整了原子指派），经50余次精修循环后验证了蝶形基序在进一步精修过程中的稳定性。由于劳厄群（4/m）阶数更高，在I4₁/a空间群下的结构解析结果更为清晰。鉴于三维电子衍射数据的分辨率有限，本研究还针对剑桥晶体学数据中心（CCDC，Cambridge Crystallographic Data Centre）编号2371686的粉末X射线衍射数据对结构进行了进一步精修。 原始数据可于Zenodo记录14278562中获取（DOI：10.5281/zenodo.14278562）。