RODIN X-ray Diffraction Data 2360262

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: 

J. Chem. Educ. 2024, 101, 10, 4276–4281 DOI: 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 of Coumarin. 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

 Newcastle University, UK

Sample Label

pgw240007

Linked CCDC number

2360262

CSD Refcode

COUMAR23

Instrument information

Instrument

four-circle diffractometer

Instrument type

XtaLAB Synergy  Single source at home/near  HyPix-Arc 100

Instrument manufacturer

Rigaku

Detector

Hybrid Pixel Array Detector

Detector type

HyPix-Arc 100

X-ray source

fine-focus sealed X-ray tube

X-ray source type

Enhance (Cu) X-ray Source

X-ray monochromator

graphite

Experimental information

Collection probe

x-ray

Radiation type

CuK\a

Wavelength (Å)

1.54184

Collection temperature (K)

150.0(2)

Collection pressure

Sample was collected at atmospheric pressure

Crystal information

Chemical name

Coumarin

Chemical formula

C9 H6 O2

Crystal max size (mm)

0.18

Crystal mid size (mm)

0.05

Crystal min size (mm)

0.03

Crystal colour

colourless

Crystal habit

block

Sample preparation

Re-crystallisation from solvent: Diethyl Ether

Software information

Software for data collection

CrysAlisPro 1.171.42.90a (Rigaku OD  2023)

File information

The .par file in the folder has been modified from the original version (the unit cell is set to 10 10 10 90 90 90 to require the user to determine the unit cell when processing the data). The original .par file (along with *_peakhunt.tabbin and *_proffitpeak.tabbin files) can be found in the folder named ‘original’.

Image folders

.frames/xxx.rodhypix

Image format

.rodhypix (Rigaku proprietary image format)

Additional files

CrysAlisPro input files:

./expinfo/

./CrysalisExpSettings.ini

./pgw240007.par

./pgw240007.run

Crystal Images:

./movie/