EPR data to support paper: 'Probing the Conformational Behavior of a Seven Hetero-Spin Supramolecule'

All of the data is explained in further detail in this document.</p><p><br></p><p dir="ltr">The data is divided into 5 folders, based on experiment type: continuous-wave EPR (CW), relaxation measurements (Relaxation) DEER conducted at X-band (DEER_Xband), DEER conducted at Q-band (DEER_Qband), and RIDME conducted at Q-band (RIDME_Qband).</p><p><br></p><p dir="ltr">CW - the experimental continuous-wave EPR data of the molecular system at X-band</p><p><br></p><p dir="ltr">Relaxation - the experimental T2 and T1 relaxation measurements (performed via Hahn echo decay and inversion recovery experiments respectively) conducted on the signal peaks of the ring (_ring_), triangle (_tri_), and copper (_Cu_) moieties at Q-band. </p><p><br></p><p dir="ltr">DEER_Xband - DEER data at X-band, includes five separate folders: the first three are Raw Data (raw short-tau and long-tau DEER traces for each field position), DeerAnalysis (the resultant short-tau and long-tau DEER traces after background correction and removal by DeerAnalysis2022 using a homogeneous (monoexponential) background model), and DeerStitch (DEER traces obtained from stitching together the short-tau and long-tau traces at the same field position using the DEER-Stitch algorithm, both before and after background correction and removal (background-corrected data is in the .dat format)).

The last two contain both the raw and background-corrected DEER traces collected with the sample cooled slowly (SlowCool) and quickly (FastCool); with each cooling method, DEER traces were measured using both a pump pi-pulse and a pump pi/2-pulse, the latter contain '90pump' in their respective filenames.</p><p><br></p><p dir="ltr">DEER_Qband - DEER data at Q-band, includes three separate folders: Raw Data (raw short-tau and long-tau DEER traces for each field position), DeerAnalysis (the resultant short-tau and long-tau DEER traces after background correction and removal by DeerAnalysis2022 using a homogeneous (monoexponential) background model), and DeerStitch (DEER traces obtained from stitching together the short-tau and long-tau traces at the same field position using the DEER-Stitch algorithm, both before and after background correction and removal (background-corrected data is in the .dat format)).</p><p><br></p><p dir="ltr">RIDME_Qband - RIDME data at Q-band, includes three separate data types: the raw data taken at long and short mixing times ('_100000d4_' and '_5000d4_' in the filenames respectively, both ending in .DSC and .DTA), the resultant data after division of the long mixing time trace by the short mixing time trace (assuming the short mixing time trace gives the background of the long mixing time trace; '_100000d4_5000bckg_' in the filenames, ending in .DSC and .DTA), and the resultant RIDME trace after background correction and removal of the pre-divided trace ('_100000d4_5000bckg_') by DeerAnalysis2022 using a fourth-order polynomial to model the remaining background (ending in .dat).</p><p><br></p><p><br></p><p dir="ltr">For any further questions regarding the data, please contact the corresponding author (alice.bowen@manchester.ac.uk) or the first author (lubomir.loci@manchester.ac.uk) of the publication.</p>