RODIN X-ray Diffraction Data 2360258
Authors/Creators
-
1.
Newcastle University
- 2. The Cambridge Crystallographic Data Centre
Description
The zip file contains X-ray diffraction images of bis(diphenylphosphino)ferrocene dichloropalladium (II) dichloromethane solvate.
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.
A final structure solution for this data can be found in the CSD.
Data corresponding to the chloroform solvate of the same compound can be found at: 10.5281/zenodo.11618742
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 |
pgw240002 |
|
Linked CCDC number |
2360258 |
|
CSD Refcode |
DAVPAR05 |
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 |
bis(diphenylphosphino)ferrocene dichloropalladium (II) dichloromethane solvate |
|
Chemical formula |
C35 H30 Cl4 Fe P2 Pd |
|
Crystal max size (mm) |
0.2 |
|
Crystal mid size (mm) |
0.12 |
|
Crystal min size (mm) |
0.04 |
|
Crystal colour |
orange |
|
Crystal habit |
prism |
|
Sample preparation |
Re-crystallisation from solvent: Dichloromethane |
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 ./pgw240002.par ./pgw240002.run
Crystal Images: ./movie/ |
Files
CCDC_2360258.zip
Additional details
Additional titles
- Alternative title
- Bis(diphenylphosphino)ferrocene dichloropalladium dichloromethane (DAVPAR05))
Identifiers
- Other
- CCDC 2360258
Related works
- Has version
- Model: 10.1021/acs.jchemed.4c00797 (DOI)
- Is published in
- Journal article: 10.1021/acs.jchemed.4c00797 (DOI)
Dates
- Collected
-
2024-01-24