RODIN X-ray Diffraction Data 2366175

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 L-alanine using STOE instrumentation. A final structure solution for this data can be found in the CSD.

Other measurements of L-alanine are available using a Rigaku instrument and Cu X-ray radiation with a constant (10.5281/zenodo.11657676) or variable (10.5281/zenodo.11657829) frame exposure time, Mo X-ray wavelength (10.5281/zenodo.11657765), as well as measurements using Bruker instrumentation (10.5281/zenodo.11958481) and synchrotron radiation at Diamond Light Source (10.5281/zenodo.11946282). 

The tables below summarise the data collection parameters for the experiment.

General information

Project

Resource of Diffraction Images Newcastle (RODIN)

Collection Site

STOE, Darmstadt, Germany (measured by John Kollath)

Sample Label

40mm

Linked CCDC number

2366175

CSD Refcode

LALNIN93

Instrument information

Instrument

Eulerian 4-circle diffractometer

Instrument type

STOE STADIVARI

Instrument manufacturer

STOE

Detector

photon-counting detector

Detector type

EIGER21MCDTE

X-ray source

AntonPaar_Cu

X-ray source type

None

X-ray monochromator

Graded multilayer mirror

Experimental information

Collection probe

x-ray

Radiation type

CuK\a

Wavelength (Å)

1.54186

Collection temperature (K)

150.0(2)

Collection pressure

Sample was collected at atmospheric pressure

Crystal information

Chemical name

 L-alanine

Chemical formula

C3 H7 N O2

Crystal max size (mm)

0.2

Crystal mid size (mm)

0.07

Crystal min size (mm)

0.07

Crystal colour

colourless

Crystal habit

block

Sample preparation

Software information

Software for data collection

X-Area Pilatus3_SV 1.31.175.0 (STOE  2021)

File information

Image folders

.\xxx.xi

Image format

.xi

Additional files

X-AREA input files:

./40mm.x 

Crystal Images:

None

本数据集隶属于纽卡斯尔衍射图像资源库（Resource of Diffraction Images Newcastle, RODIN），专为晶体学教学活动打造。更多关于RODIN的详细信息可在剑桥晶体学数据中心（Cambridge Crystallographic Data Centre, CCDC）官网及下述论文中查阅：https://doi.org/10.1021/acs.jchemed.4c00797

RODIN专为教育目的开发，适配中学与大学层次的晶体学教学场景。我们亦鼓励将其用于指导早期科研人员开展晶体学数据处理训练，以及培训新型衍射仪操作人员。本项目的衍射图像可从Zenodo平台下载并用于教学工作。借助本资源，你可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），请勿将最终解析得到的结构提交至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知识共享署名（CC-BY）许可协议发布。

该压缩包包含使用STOE仪器采集得到的L-丙氨酸X射线衍射图像。本数据对应的最终晶体结构解析结果可在CSD中查阅。

另有多组L-丙氨酸的衍射数据可供使用：包括采用理学（Rigaku）仪器、恒定帧曝光时间（10.5281/zenodo.11657676）或可变帧曝光时间（10.5281/zenodo.11657829）的铜靶X射线辐射数据，采用钼靶X射线波长的相关数据（10.5281/zenodo.11657765），采用布鲁克（Bruker）仪器采集的数据（10.5281/zenodo.11958481），以及在钻石光源（Diamond Light Source）同步辐射下采集的数据（10.5281/zenodo.11946282）。

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：德国达姆施塔特STOE公司（由John Kollath测量）
样品编号：40mm
关联CCDC编号：2366175
CSD参考编码：LALNIN93

### 仪器信息
仪器：欧拉式四圆衍射仪
仪器型号：STOE STADIVARI
仪器制造商：STOE公司
探测器：光子计数探测器
探测器型号：EIGER21MCDTE
X射线源：AntonPaar_Cu
X射线源类型：无
X射线单色器：梯度多层膜反射镜

### 实验信息
采集探针：X射线
辐射类型：CuKα
波长（Å）：1.54186
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：L-丙氨酸
化学式：C3 H7 N O2
晶体最大尺寸（mm）：0.2
晶体平均尺寸（mm）：0.07
晶体最小尺寸（mm）：0.07
晶体颜色：无色
晶体形态：块状
样品制备：无相关记录

### 软件信息
数据采集软件：X-Area Pilatus3_SV 1.31.175.0（STOE 2021）

### 文件信息
图像文件夹：.xxx.xi
图像格式：.xi
附加文件：
X-AREA输入文件：./40mm.x
晶体图像：无