Disentangling Modulator and Fluoride Chemistry in RE-MOF formation via multinuclear NMR spectroscopy: A Mechanism-Guided Synthetic Redesign

AIF Data - Adsorption Information Files containing isotherms conducted on various samples of Y-UiO-66, Y-UiO-67 and RE-UiO-66 derivatives. Data was collected with a Micromeritics (now Malvern Panalytical) Tristar II between the dates of 2025-11-27 and 2026-07-021 by Rodney Blanchard. Each aif file contains the exact date of data acquisition.

AIF data was collected to confirm porosity of samples of Y-UiO-66, Y-UiO-67 and RE-UiO-66 derivatives. A readme file specific to this data is located in the AIF Data folder for further information. NMR Data - Raw NMR spectral data collected to monitor the concentration of ligand and modulator, as well as peak position of D2O, in solution during the synthesis of Y-UiO-66 under various conditions.

NMR spectral data is provided that was collected to probe kinetic information, monitor the reactivity of DFBA and to identify the byproducts, 1,3-difluorobenzene and 2-dimethylamino-6-fluorobenzoic acid. Data were collected with a Bruker NEO spectrometer between the dates of 2024-06-21 and 2026-07-21 by Rodney Blanchard with technical assistance from Dr. Céline Schneider.

A readme file specific to this data is located in the NMR Data folder for further information. PXRD Data - xye files containing PXRD data from experiments conducted on various samples of Y-UiO-66, Y-UiO-67, and RE-UiO-66 derivatives. Data were collected with a Rigaku XtaLab Synergy-S X-ray diffractometer using a copper microfocus source operating at 50 KV and 1.00 mA using the CrysAlis Pro software between the dates of 2025-10-06 and 2026-07-21 by Rodney Blanchard.

PXRDs were collected to confirm the structures of samples of Y-UiO-66, Y-UiO-67, and RE-UiO-66 derivatives synthesized under various conditions. A readme file specific to this data is located in the PXRD Data folder for further information. SCXRD Data - Raw single crystal X-ray diffraction (SCXRD) data and associated files directly from the diffractometer computer from experiments conducted on various samples of Y-UiO-66, Y-UiO-67, RE-UiO-66 derivatives, and reaction byproducts.

Data were collected with a Rigaku XtaLab Synergy-S X-ray diffractometer using a copper microfocus source operating at 50 KV and 1.00 mA using the CrysAlis Pro software between the dates of 2025-01-24 and 2026-07-21 by Rodney Blanchard and Dr. Michael Katz. All structures were solved using Crystals.

SCXRDs were collected to confirm the structures of samples of Y-UiO-66, Y-UiO-67, RE-UiO-66 derivatives and reaction byproducts. A readme file specific to this data is located in the SCXRD Data folder for further information. GC-MS Data - Raw GC-MS data collected to monitor the evolution of carbon dioxide and formation of 1,3-difluorobenzene from the decomposition of 2,6-difluorobenzoic acid.

Data was collected with a Agilent 7890A GC-5975C MSD Inert XL EI/CI on 2026-05-07 by Dr. Stefana Egli. A readme file specific to this data is located in the GC-MS Data folder for further information.

This readme file was generated on 2026-07-21 by Rodney Blanchard.