RODIN X-ray Diffraction Data 2360286

The zip file contains X-ray diffraction images for 5-methyl-2-((2-nitrophenyl)amino)-3-thiophenecarbonitrile (Y polymorph), collected using Bruker 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. This data is part of a collection of measurements of different polymorphs of 5-methyl-2-((2-nitrophenyl)amino)-3-thiophenecarbonitrile; images for R polymorph using Bruker instrumentation (10.5281/zenodo.11961786) are also available, as well as the ON polymorph (10.5281/zenodo.11923792), Y polymorph (10.5281/zenodo.11922801) and R polymorph (10.5281/zenodo.11921903) using Rigaku instrumentation. 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 pgw240056 Linked CCDC number 2360286 CSD Refcode QAXMEH87 Instrument information Instrument three-circle diffractometer Instrument type Bruker D8 Venture Instrument manufacturer Bruker Detector Bruker Photon II area detector Detector type Hybrid area detector X-ray source microfocus sealed X-ray tube X-ray source type Incoatec microfocus 3.0 (cu) X-ray Source X-ray monochromator mirror optics Experimental information Collection probe x-ray Radiation type CuK\a Wavelength (Å) 1.54178 Collection temperature (K) 150.0(2) Collection pressure Sample was collected at atmospheric pressure Crystal information Chemical name 5-methyl-2-((2-nitrophenyl)amino)-3-thiophenecarbonitrile Chemical formula C12 H9 N3 O2 S Crystal max size (mm) 0.3 Crystal mid size (mm) 0.11 Crystal min size (mm) 0.06 Crystal colour yellow Crystal habit prism Sample preparation Crystal grown using ENaCt method with dimethylsulfoxide solvent. Software information Software for data collection Bruker Instrument Service v6.2.6 File information Image folders .\xxx.sfrm Image format .sfrm (Bruker proprietary image format) Additional files Crystal Images: ./pgw240056.vzs本压缩包包含5-甲基-2-((2-硝基苯基)氨基)-3-噻吩甲腈（Y晶型）的X射线衍射图像，采集所用仪器为布鲁克（Bruker）设备。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。有关RODIN的更多详情可查阅剑桥晶体学数据中心（Cambridge Crystallographic Data Centre, CCDC）官网，亦可参考以下论文： J. Chem. Educ. 2024, 101, 10, 4276–4281 DOI: 10.1021/acs.jchemed.4c00797 RODIN专为教育场景打造，适配中学及高校阶段的晶体学教学工作。我们同时鼓励将其用于培训早期科研人员开展晶体学数据处理流程，以及训练新型衍射仪使用者。本项目的衍射图像可从Zenodo平台下载并应用于教学环节。您可借助该资源辅助学生理解从衍射图像到解析后晶体结构的完整推导流程。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），请勿将您最终得到的结构解析结果提交至CSD或予以公开发表，本资源仅用于教学用途。本衍射图像采用知识共享署名（CC-BY）许可协议发布。 该数据的最终结构解析结果可在CSD中获取。 本数据属于5-甲基-2-((2-硝基苯基)氨基)-3-噻吩甲腈不同晶型的测量合集；使用布鲁克仪器采集的R晶型衍射图像（10.5281/zenodo.11961786）、使用理学（Rigaku）仪器采集的Y晶型（10.5281/zenodo.11922801）与R晶型（10.5281/zenodo.11921903）衍射图像，以及ON晶型（10.5281/zenodo.11923792）衍射图像均已公开上线。 下表汇总了本实验的数据采集参数： #### 基本信息 - 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：pgw240056 - 关联CCDC编号：2360286 - CSD收录码：QAXMEH87 #### 仪器信息 - 仪器类型：三圆衍射仪 - 仪器型号：Bruker D8 Venture - 仪器制造商：布鲁克（Bruker） - 探测器：Bruker Photon II面探测器 - 探测器类型：混合式面探测器 - X射线源：微聚焦密封X射线管 - X射线源型号：Incoatec微聚焦3.0（铜靶）X射线源 - X射线单色器：镜面光学系统 #### 实验信息 - 采集探针：X射线 - 辐射类型：CuKα - 波长（Å）：1.54178 - 采集温度（K）：150.0(2) - 采集压力：样品在常压环境下完成数据采集 #### 晶体信息 - 化学名称：5-甲基-2-((2-硝基苯基)氨基)-3-噻吩甲腈 - 化学分子式：C₁₂H₉N₃O₂S - 晶体最大尺寸（mm）：0.3 - 晶体中间尺寸（mm）：0.11 - 晶体最小尺寸（mm）：0.06 - 晶体颜色：黄色 - 晶体形貌：棱柱形 - 样品制备方法：采用ENaCt法，以二甲基亚砜为溶剂培养晶体 #### 软件信息 - 数据采集软件：Bruker Instrument Service v6.2.6 #### 文件信息 - 图像文件夹：.xxx.sfrm - 图像格式：.sfrm（布鲁克专有图像格式） - 附加文件：晶体图像：./pgw240056.vzs