ISIS Neutron and Muon Source Data Journal

Exploring guest-induced breathing behaviour in a copper-based metal-organic framework using neutron diffraction

Abstract: We have synthesised a new polycrystalline microporous MOF with the formula [Cu2(?-ace)2(?3-imp)2]n (where ace stands for acetate and imp for imidazo[4,5-b]pyridine), named as EHU-11-?. Upon adsorption of water or methanol vapour, PXRD data indicates a reversible transformation into a new crystal structure, EHU-11-?. Although this transformation involves the breaking and reformation of several bonds, both the space group and the coordination framework topology remain unchanged. In contrast, solvents without hydrogen-bonding groups do not induce any structural changes. This contrasting behaviour appears to be linked to a structural "breathing" mechanism driven by the unique hydrogen-bonding network formed by the adsorbed molecules within the host structure. Therefore, the main goal of this proposal is to obtain neutron diffraction data to determine the positions of water and methanol within the structure to better understand the hydrogen-bonding driven transformation mechanism.

Principal Investigator: Dr Maite Perfecto-Irigaray
Experimenter: Miss Nerea Landaluce
Experimenter: Dr Garikoitz Beobide
Experimenter: Dr Sonia Pérez
Local Contact: Dr Ivan da Silva Gonzalez
Experimenter: Dr Oscar Castillo
Experimenter: Dr Estibaliz Ruiz Bilbao

DOI: 10.5286/ISIS.E.RB2510377

ISIS Experiment Number: RB2510377

Publisher: STFC ISIS Neutron and Muon Source

Data format: RAW/Nexus
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Data Citation

The recommended format for citing this dataset in a research publication is as:
[author], [date], [title], [publisher], [doi]

For Example:
Dr Maite Perfecto-Irigaray et al; (2025): Exploring guest-induced breathing behaviour in a copper-based metal-organic framework using neutron diffraction, STFC ISIS Neutron and Muon Source, https://doi.org/10.5286/ISIS.E.RB2510377

Data is released under the CC-BY-4.0 license.