RODIN X-ray Diffraction Data 2366178

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 for Indomethacin collected using STOE instrumentation. A final structure solution for this data can be found in the CSD.

Other measurements for Indomethacin are available using Bruker instrumentation (10.5281/zenodo.11964555) and Rigaku instrumentation (10.5281/zenodo.11489296).

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

General information

Project

Repository of Diffraction Images Newcastle (RODIN)

Collection Site

 STOE, Darmstadt, Germany (measured by John Kollath)

Sample Label

Indomethacin

Linked CCDC number

2366178

CSD Refcode

INDMET11

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

Indomethacin

Chemical formula

C19 H16 Cl N O4

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

Re-crystallisation from solvent: Acetonitrile

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:

./Indomethacin.x 

Crystal Images:

None