RODIN X-ray Diffraction Data 2360261

The zip file contains X-ray diffraction images of 7,7,8,8-tetracyanoquinodimethanide, collected using Rigaku instrumentation. 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. Other measurements for 7,7,8,8-tetracyanoquinodimethanide are available using Bruker instrumentation (10.5281/zenodo.11957846) and STOE instrumentation (10.5281/zenodo.12568658). 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 pgw240006 Linked CCDC number 2360261 CSD Refcode TCYQME12 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 7,7,8,8 -tetracyanoquinodimethanide Chemical formula C12 H4 N4 Crystal max size (mm) 0.17 Crystal mid size (mm) 0.1 Crystal min size (mm) 0.09 Crystal colour green Crystal habit prism Sample preparation Re-crystallisation from solvent: Acetonitrile 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 ./pgw240006.par ./pgw240006.run Crystal Images: ./movie/本压缩文件包含7,7,8,8-四氰基对苯二醌二甲烷（7,7,8,8-tetracyanoquinodimethanide）的X射线衍射图像，采集设备为理学（Rigaku）仪器。本数据集属于纽卡斯尔衍射图像资源库（Resource of Diffraction Images Newcastle, RODIN），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（CCDC）官网及以下文章中查阅： J. Chem. Educ. 2024, 101, 10, 4276–4281 DOI: 10.1021/acs.jchemed.4c00797 RODIN专为教育目的创建，非常适合中学及大学阶段的教学工作。我们亦鼓励其用于指导早期研究者开展晶体学数据处理训练，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（CSD），请勿将您最终解析的结构提交至CSD或公开发表，本资源仅用于教学目的。本衍射图像采用知识共享署名（CC-BY）许可协议发布。 该数据的最终解析结构可在CSD中获取。 采用布鲁克（Bruker）仪器采集的7,7,8,8-四氰基对苯二醌二甲烷的其他测量数据（10.5281/zenodo.11957846），以及采用STOE仪器采集的同样本数据（10.5281/zenodo.12568658）均可获取。 下表汇总了本实验的数据采集参数： 一般信息 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 样本编号：pgw240006 关联CCDC编号：2360261 CSD参考代码：TCYQME12 仪器信息 仪器：四圆衍射仪 仪器型号：XtaLAB Synergy 实验室/近场单光源 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（铜）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：CuKα 波长（Å）：1.54184 采集温度（K）：150.0(2) 采集压力：样本在常压下采集 晶体信息 化学名称：7,7,8,8-四氰基对苯二醌二甲烷 化学式：C₁₂H₄N₄ 晶体最大尺寸（mm）：0.17 晶体中间尺寸（mm）：0.1 晶体最小尺寸（mm）：0.09 晶体颜色：绿色 晶体外形：棱柱形 样本制备方法：以乙腈为溶剂进行重结晶 软件信息 数据采集软件：CrysAlisPro 1.171.42.90a（理学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时自行确定晶胞参数）。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 ./pgw240006.par ./pgw240006.run 晶体图像：./movie/