RODIN X-ray Diffraction Data 2360294

The zip file contains X-ray diffraction images of Aspirin. This dataset is part of the Resource of Diffraction Images Newcastle (RODIN), intended for the teaching of crystallography. More information about RODIN can be found on the CCDC website, as well as in the following article: J. Chem. Educ. 2024, 101, 10, 4276–4281 DOI: 10.1021/acs.jchemed.4c00797 RODIN was created for educational purposes and is ideal for teaching at secondary school and University level. We also encourage its use for teaching early-stage researchers crystallographic data processing and training new diffractometer users. The diffraction images from this project can be downloaded from Zenodo and used in teaching. You can use this resource to help students understand how to go from diffraction images to a solved crystal structure. Please note that structures from these datasets are already in the Cambridge Structural Database (CSD) and you should not submit your final structure solution to the CSD or publish them, they are intended for teaching purposes only. The diffraction images are provided under a CC-BY license. A final structure solution for this data can be found in the CSD. The tables below summarise the data collection parameters for the experiment. General information Project Resource of Diffraction Images Newcastle (RODIN) Collection Site Newcastle University, UK Sample Label pgw240063_2 Linked CCDC number 2360294 CSD Refcode ACSALA38 Instrument information Instrument four-circle diffractometer Instrument type XtaLAB Synergy Single source at home/near HyPix-Arc 100 Instrument manufacturer Rigaku Detector Hybrid Pixel Array Detector Detector type HyPix-Arc 100 X-ray source fine-focus sealed X-ray tube X-ray source type Enhance (Cu) X-ray Source X-ray monochromator graphite Experimental information Collection probe x-ray Radiation type CuK\a Wavelength (Å) 1.54184 Collection temperature (K) 150.0(2) Collection pressure Sample was collected at atmospheric pressure Crystal information Chemical name Aspirin Chemical formula C9 H8 O4 Crystal max size (mm) 0.18 Crystal mid size (mm) 0.06 Crystal min size (mm) 0.02 Crystal colour colourless Crystal habit plate Sample preparation Re-crystallisation from solvent: Ethanol petroleum ether Software information Software for data collection CrysAlisPro 1.171.42.90a (Rigaku OD 2023) File information The .par file in the folder has been modified from the original version (the unit cell is set to 10 10 10 90 90 90 to require the user to determine the unit cell when processing the data). The original .par file (along with *_peakhunt.tabbin and *_proffitpeak.tabbin files) can be found in the folder named ‘original’. Image folders .frames/xxx.rodhypix Image format .rodhypix (Rigaku proprietary image format) Additional files CrysAlisPro input files: ./expinfo/ ./CrysalisExpSettings.ini ./pgw240063_2.par ./pgw240063_2.run Crystal Images: ./movie/该压缩包包含阿司匹林的X射线衍射图像。 本数据集隶属于纽卡斯尔衍射图像资源库（Resource of Diffraction Images Newcastle, RODIN），旨在用于晶体学教学。更多关于RODIN的信息可在剑桥晶体学数据中心（Cambridge Crystallographic Data Centre, CCDC）官网以及下述论文中查阅： 《Journal of Chemical Education》2024年，第101卷第10期，第4276–4281页，DOI: 10.1021/acs.jchemed.4c00797 RODIN专为教学目的打造，非常适合中学及大学阶段的晶体学教学。我们亦鼓励将其用于指导早期科研人员学习晶体学数据处理，以及培训新型衍射仪使用者。本项目的衍射图像可从Zenodo平台下载并用于教学。您可借助该资源帮助学生理解如何从衍射图像推导得到解析后的晶体结构。请注意，本数据集对应的晶体结构已收录于剑桥结构数据库（Cambridge Structural Database, CSD）中，请勿将您得到的最终结构解析结果提交至CSD或公开发表，本资源仅用于教学用途。该衍射图像采用知识共享署名（CC-BY）许可协议发布。 本数据集对应的完整晶体结构解析结果可在CSD中获取。 下述表格汇总了本次实验的数据采集参数： ### 通用信息 项目：纽卡斯尔衍射图像资源库（RODIN） 采集地点：英国纽卡斯尔大学 样品编号：pgw240063_2 关联CCDC编号：2360294 CSD参考编码：ACSALA38 ### 仪器信息 仪器：四圆衍射仪 仪器型号：XtaLAB Synergy 单光源原位/近场 HyPix-Arc 100 仪器制造商：理学（Rigaku） 探测器：混合像素阵列探测器 探测器型号：HyPix-Arc 100 X射线源：细聚焦密封X射线管 X射线源类型：Enhance（Cu）X射线源 X射线单色器：石墨单色器 ### 实验信息 采集探针：X射线 辐射类型：Cu Kα 波长（Å）：1.54184 采集温度（K）：150.0(2) 采集压力：样品在常压下采集 ### 晶体信息 化学名称：阿司匹林 化学式：C9 H8 O4 晶体最大尺寸（mm）：0.18 晶体中间尺寸（mm）：0.06 晶体最小尺寸（mm）：0.02 晶体颜色：无色 晶体晶习：板状 样品制备方法：溶剂重结晶：乙醇-石油醚 ### 软件信息 数据采集软件：CrysAlisPro 1.171.42.90a（Rigaku OD，2023） ### 文件信息 文件夹内的.par文件已对原始版本进行修改，将晶胞参数设为10 10 10 90 90 90，以便使用者在数据处理过程中自行确定晶胞参数。原始.par文件（连同*_peakhunt.tabbin和*_proffitpeak.tabbin文件）可在名为‘original’的文件夹中找到。 ### 图像文件夹 .frames/xxx.rodhypix ### 图像格式 .rodhypix（理学专有图像格式） ### 附加文件 CrysAlisPro输入文件： ./expinfo/ ./CrysalisExpSettings.ini ./pgw240063_2.par ./pgw240063_2.run 晶体图像：./movie/