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.

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

The dataset consist of 6 RAR folders - CheckCif - Elemental Analysis - Compounds characterisation (1-7, 8-14, 15-28, A-K), 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.

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

(i) Multiplet calculations for TDA+Dy, TPA+Dy, and antiprism+Dy; (ii) Point charges for multiplet calculations for TDA+Dy and TPA+Dy; (iii) STM images for TDA+Dy and TPA+D; (iv) STS data for TDA+Dy; (v) XAS, XMCD and XNLD data for TDA+Dy, TPA+Dy and Dy clusters

A computational tool to automatically analyze the Raman spectral features of nanomaterials. Codes and experimental data.

File List: Fig 1 F1b: Size histogram of Ba40Dy60 NPs F1c: EDX spectrum of Ba40Dy60 NPs F1e: Size histogram of Ba51Dy49 NPs F1f: F1c: EDX spectrum of Ba51Dy49 NPs Fig 2 F2: Experimental XRD patterns of Ba40Dy60 and Ba51Dy49 samples Fig 3 F3b: XRD patterns of the precipitates obtained in the conditions used for the synthesis of Ba51Dy49 NPs but using different aging times F3c: Unit cell parameters and Ba/(Ba+Dy) ratio of the precipitates versus aging time Fig 4 F4a: DLS intensity curves of the Ba51Dy49 NPs suspended in water after different periods of time at rest F4b: FTIR spectrum of the Ba51Dy49 NPs Fig 5 F5g: Total number of cells per well after exposure to increasing concentration of NPs F5h: Percentage of dead cells after exposure to increasing concentration of Ba51Dy49 NPs. F5i: MTT assay of cells exposed to increasing concentration of Ba51Dy49 NPs Fig 6 F6a: 1/T2 values obtained in aqueous suspensions of Ba51Dy49 NPs at 9.4 T and 1.44 T versus Dy concentration of the suspensions Fig 7 F7b: X-ray attenuation at 80 kVp, in Hounsfield Units (HU), of aqueous suspensions containing Ba51Dy49 NPs and Iohexol, versus suspension concentration. F7c: X-ray attenuation, in HU, of aqueous suspensions containing 20.0 mg·mL-1 of Ba51Dy49 and DyF3 NPs, versus working voltage, Bimodal medical imaging based on Magnetic Resonance Imaging (MRI) and Computed Tomography (CT) is a well-known strategy to increase diagnostic accuracy. The most recent advances in MRI and CT instrumentation are related to the use of ultrahigh magnetic fields (UHF-MRI) and different working voltages (spectral CT), respectively. Such advances require the parallel development of bimodal contrast agents (CAs) that are efficient under the new instrumental conditions. In this work, we have synthesized, through a precipitation reaction from a glycerol solution of the precursors, uniform barium dysprosium fluoride nanospheres with cubic fluorite structure, whose size was found to depend on the Ba/(Ba+Dy) ratio of the starting solution. Moreover, irrespective of the starting Ba/(Ba+Dy) ratio, the experimental Ba/(Ba+Dy) values were always lower than those used in the starting solutions. This result was assigned to a lower precipitation kinetics of barium fluoride compared to dysprosium fluoride, as inferred from the detailed analysis of the effect of reaction time on the chemical composition of the precipitates. A sample composed of 34 nm nanospheres with a Ba0.51Dy0.49F2.49 stoichiometry, showed a transversal relaxivity (r2) value of 147.11 mM-1·s-1 at 9.4 T and gave a high negative contrast in the phantom image. Likewise, it produced high X-ray attenuation in a large range of working voltages (from 80 KVp to 140 KVp), which can be attributed to the presence of different K-edge values, high Z elements (Ba and Dy) in the nanospheres. Finally, these nanospheres showed negligible cytotoxicity for different biocompatibility tests. Taken together, these results show that the reported nanoparticles (NPs) are excellent candidates as UHF MRI/Spectral CT bimodal imaging CAs., This publication is part of the I + D + I Grants PID2021-122328OB-I00 and PID2020-118448RB-C21 funded by MCIN/AEI/10.13039/501100011033 and by “ERDF A way of making Europe”. This work was supported as well by Junta de Andalucía under grant no. P20_00182, co-financed by EU FEDER funds. High-field relaxivity measurements were performed at the ICTS “NANBIOSIS”, specifically in Unit 28 at the “Instituto de Investigación Biomédica de Málaga y Plataforma en Nanomedicina (IBIMA Plataforma BIONAND)”., Peer reviewed