RODIN X-ray Diffraction Data 2360282

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