Published June 17, 2024 | Version 1.0.0

RODIN X-ray Diffraction Data 2360285

  • 1. ROR icon Newcastle University
  • 2. The Cambridge Crystallographic Data Centre

Description

The zip file contains X-ray diffraction images for L-alanine 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: 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. 

A final structure solution for this data can be found in the CSD.

Other measurements for L-alanine are available using Rigaku instrumentation and Cu radiation with a shorter (10.5281/zenodo.11657675) or longer (10.5281/zenodo.11657828) frame exposure time and Mo radiation (10.5281/zenodo.11657764). Additional measurements are also available using STOE instrumentation (10.5281/zenodo.12568550) and synchrotron radiation at Diamond Light Source (10.5281/zenodo.11946281).

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

pgw240055

Linked CCDC number

2360285

CSD Refcode

LALNIN97

 

Instrument information

Instrument

three-circle diffractometer

Instrument type

Bruker D8 Venture

Instrument manufacturer

Bruker

Detector

Hybrid area detector

Detector type

Bruker Photon II 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

L-alanine

Chemical formula

C3 H7 N O2

Crystal max size (mm)

0.21

Crystal mid size (mm)

0.09

Crystal min size (mm)

0.06

Crystal colour

colourless

Crystal habit

prism

Sample preparation

As purchased, without need for recrystallisation

 

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:

./pgw240055.vzs

Files

CCDC_2360285.zip

Files (1.8 GB)

Name Size
md5:933ee599d259353e347bad53a21187f1
1.8 GB Preview Download

Additional details

Additional titles

Alternative title
L-alanine - Bruker (LALNIN97)

Related works

Has version
Model: 10.5517/ccdc.csd.cc2k7274 (DOI)
Is published in
Journal article: 10.1021/acs.jchemed.4c00797 (DOI)

Dates

Collected
2024-03-07