Research data underpinning the paper titled “24-carat DNA: Integrating tunable electronically-delocalised coordination chains into discrete DNA duplexes"

Emission spectroscopy was performed using a SPEX Fluoromax spectrofluorimeter. UV-vis spectra were measured using a NanoDrop™ OneC UV-Vis spectrophotometer. The circular dichroism (CD) spectra were acquired using a Jasco J-810 Spectropolarimeter. Melting curves were obtained using a Jasco J-810 Spectropolarimeter. Geometry optimisations were carried out using density functional tight binding (DFTB) theory41 as implemented in the code DFTB+. UV-Vis and CD spectra were simulated by single-point TD-DFT calculations at the DFTB+ geometry. Calculations of vertical excitation energies for 500 states to cover the range up to 250 nm were carried out using the B3LYP functional and def2-SVP basis set using Gaussian 09.