RODIN X-ray Diffraction Data 2360286

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: https://doi.org/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. 

The zip file contains X-ray diffraction images for 5-methyl-2-((2-nitrophenyl)amino)-3-thiophenecarbonitrile (Y polymorph) collected using Bruker instrumentation. 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.11961787) are also available, as well as ON polymorph (10.5281/zenodo.11923793) and Y polymorph (10.5281/zenodo.11922803) and R polymorph (10.5281/zenodo.11921904) 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

本数据集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的详细信息可查阅剑桥晶体学数据中心（Cambridge Crystallographic Data Centre, CCDC）官网，以及相关学术论文：https://doi.org/10.1021/acs.jchemed.4c00797。

RODIN专为教学目的开发，非常适用于中学及大学阶段的晶体学教学。我们同时鼓励将其用于指导早期科研人员开展晶体学数据处理教学，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活动。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），请勿将最终得到的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。本衍射图像资源采用CC-BY许可协议发布。

该压缩包包含使用布鲁克（Bruker）仪器采集的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。该数据集对应的最终结构解析结果可在CSD中查询。

本数据属于5-甲基-2-((2-硝基苯基)氨基)-3-噻吩甲腈不同晶型测量数据集的一部分。此外还可获取以下相关数据：使用布鲁克仪器采集的R晶型图像（10.5281/zenodo.11961787），以及使用理学（Rigaku）仪器采集的ON晶型（10.5281/zenodo.11923793）、Y晶型（10.5281/zenodo.11922803）与R晶型（10.5281/zenodo.11921904）的衍射图像。

下表汇总了本次实验的数据收集参数。

### 通用信息
| 项目 | 内容 |
| --- | --- |
| 项目名称 | 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参考编码 | QAXMEH87 |

### 仪器信息
| 项目 | 内容 |
| --- | --- |
| 仪器类型 | 三圆衍射仪 |
| 具体仪器型号 | 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 microfocus 3.0 (cu) X射线源 |
| X射线单色器 | 反射镜光学系统 |

### 实验信息
| 项目 | 内容 |
| --- | --- |
| 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采集 |

### 晶体信息
| 项目 | 内容 |
| --- | --- |
| 化学名称 | 5-甲基-2-((2-硝基苯基)氨基)-3-噻吩甲腈 |
| 化学式 | C₁₂H₉N₃O₂S |
| 晶体最大尺寸（mm） | 0.3 |
| 晶体平均尺寸（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得到该晶体 |

### 软件信息
| 项目 | 内容 |
| --- | --- |
| 数据采集软件 | Bruker Instrument Service v6.2.6 |

### 文件信息
| 项目 | 内容 |
| --- | --- |
| 图像文件夹路径 | .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