Title: Probing the structure of Copper(II)-Casiopeina type coordination complexes [Cu(O-O)(N-N)]+ by EPR and ENDOR Spectroscopy - data

Citation
Folli A, Ritterskamp N, Richards E, et al. (2020). Probing the structure of Copper(II)-Casiopeina type coordination complexes [Cu(O-O)(N-N)]+ by EPR and ENDOR Spectroscopy - data. Cardiff University. http://doi.org/10.17035/d.2020.011271657


Access Rights: Data is provided under a Creative Commons Attribution (CC BY 4.0) licence
Access Method: Click to email a request for this data to opendata@cardiff.ac.uk

Dataset Details
Publisher: Cardiff University
Date (year) of data becoming publicly available: 2020
Coverage start date: 01/03/2016
Coverage end date: 30/09/2018
Data format: .spc, .par, .m, .out
Software Required: Mathworks Matlab including the Easyspin package for EPR/ENDOR spectra simulations.
Alternatively, the raw data files (.spc, .par) can be opened using the Bruker WinEPR proprietary software.

DOI: 10.17035/d.2020.011271657

Description

The present dataset contains the electron paramagnetic resonance (EPR) spectra as well as the 1H and 14N Electron Nuclear Double Resonance  (ENDOR) spectra of a series of casiopeinas coordination compounds, i.e. a class of mixed chelate, cationic copper complexes which have well known antineoplastic properties. This magnetic spectroscopic investigation was conducted to evaluate the structural and electronic perturbations induced by differently extended ligands. The EPR spectra contained in this dataset were recorded at three different frequency, X band (ca. 9.5 GHz), Q band (ca. 35 GHz) and W band (ca. 95 GHz), at temperatures varying from 10 to 120 K. The ENDOR spectra were recorded at Q band only at 10 K. In addition, the dataset contains all the output files of density functional theory (DFT) calculations used to predict spin hamiltonian parameters that were then used to simulate the series of EPR and ENDOR spectra recorded. Together with the raw data, the dataset contains the Matlab scripts used to simulate the experimental spectra using the Easyspin toolbox for Matlab.

Research results based upon these data are published at https://doi.org/10.1016/j.jcat.2020.07.016



Keywords

Casiopeina, Copper complexation, ENDOR, EPR

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Last updated on 2020-06-10 at 15:24