DOI: 10.5281/zenodo.11946282
title: RODIN X-ray Diffraction Data 2360282

description: 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. 

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



CCDC_2360282.zip contains images in their original .cbf format.

CCDC_2360282_c2.zip contains the .cbf images converted to .sfrm format (with a compression of 2). The images were converted using cbf_to_sfrm as described in: Johnson, N.T.; Waddell, P.G.; Clegg, W.; Probert, M.R. Remote Access Revolution: Chemical Crystallographers Enter a New Era at Diamond Light Source Beamline I19. Crystals 2017, 7, 360. https://doi.org/10.3390/cryst7120360. This paper also contains further information about the synchrotron data collection process, including sample loading and transport.


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 STOE instrumentation (10.5281/zenodo.12568551).

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

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

 

General information






Project



Resource of Diffraction Images Newcastle (RODIN)





Collection Site



Diamond Light Source, Beamline I19, UK





Sample Label

pgw240050




Linked CCDC number

2360282




CSD Refcode



LALNIN92





 

Instrument information






Instrument

Fixed \c 3-circle diffractometer




Instrument type

Fluid Film Devices




Instrument manufacturer

Beamline I19, DLS




Detector

Photon counting pixel array




Detector type

Dectris Pilatus 2M




X-ray source

Synchrotron




X-ray source type

Undulator  I19  DLS  RAL




X-ray monochromator

Silicon 111




Diffraction orientation matrix type

Bruker AXS Inc. convention APEX3




 

Experimental information






Collection probe

x-ray




Radiation type

Synchrotron




Wavelength (Å)

0.6889




Collection temperature (K)

100.0(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)

0.102




Crystal mid size (mm)

0.039




Crystal min size (mm)

0.028




Crystal colour

colourless




Crystal habit

block




Sample preparation

As purchased, without need for recrystallisation




 

Software information






Software for data collection

GDA 8.44; generic data acquisition software




 

File information CCDC_2360282.zip






Image folders



./xxx.cbf





Image format



.cbf (Crystallographic Binary File (CBF))





Additional files



DIALS input files:

./pgw240050.run

./pgw240050.list 

 

Crystal Images:

None





 

File information CCDC_2360282_c2.zip






Image folders



.\xxx.sfrm





Image format



.sfrm (Bruker proprietary image format)





Additional files



None