BUSCADOR RECOLECTA

(i) Multiplet calculations for TDA+Er; (ii) Point charges for multiplet calculations for TDA+Er; (iii) STM images; (iv) STS data; (v) XAS, XMCD and XLD data for TDA+Er

This is the underlying data of the publication: "Osmium(II) Tethered Half-Sandwich Complexes: pH-dependent Aqueous Speciation and Transfer Hydrogenation in Cells" (DOI: 10.1039/D1SC01939B). Data of Fig. 2, 3, 4, S25, S26, S27, S28, S29, S30, S31, S32, S33, S34, S35, S36, S37, S38, S39, and Table 1, 2, 3, S5 and S6 is included., A description of the convention used for compound names is attached in the .zip file.

We present 3 analysis codes used for data analysis in the article "Transition-path times of molecular shuttles under mechanical equilibrium show symmetry", DOI: 10.26434/chemrxiv-2024-w3twb - Baseline_correction.m This code substracts a polynomial baseline from extension vs time traces acquired at a constant force by optical tweezers. It returns a .dat file containing the corrected trace (without baseline and centered) that can be used to perform LTFT analysis and extract DeltaG following Bier-Astumian formalism. - LTFT_analysis.m This code finds the distribution of transit times between two user-defined boundaries (a and b), and includes an statistical analysis that evaluates the differences between symmetric paths a-->b and b-->a, and asseses the significance of the differences. - deltaG_BierAstumian.m This code calculates transition probabilities P[a→b,Δt], P[b→a,Δt], their ratio and resulting ΔG (Bier-Astumian relation) for user-defined values of a and b. A test data file (test_trace.dat) is included to test the codes.

STM images, STS data, XAS/XMCD/XMD data, The software to open the STP files is WSxM.

Fid of NMR structures can be analyzed with MestReNova software. MS-ESI and FT-IR data can be seen with a pdf reader or with OriginPro software. X-Ray Structures (.cif) can be analyzed through Mercury software. Elemental Analysis can be seen with a pdf reader.

Files can be opened with any film visualisation programme, such as VLC Media Player.

Data_Fig 4-6 y S4 Data Fig. 3, Formats: For Figure 3 A-C, OriginPro statistical analysis software is required. For Figures 4 -6 and S4 Microsoft Excel software is required.

IMDEA Nanociencia STM laboratories

(i) Multiplet calculations for DPBP+Dy and DPBP+Er; (ii) Point charges for multiplet calculations for DPBP+Dy and DPBP+Er; (iii) STM images for DPBP+Dy and DPBP+Er; (iv) STS data for DPBP+Dy and DPBP+Er; (v) XAS, XMCD and XLD data for DPBP+Dy and DPBP+Er