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In this work it is shown that with a proper data treatment, in situ high\u2010resolution powder X\u2010ray diffraction (HR\u2010PXRD) at variable temperature and gas pressure can reveal atomic details of the accommodation sites, the framework dynamics as well as thermodynamic information (isosteric heat of adsorption) of the CO\n                    <jats:sub>2<\/jats:sub>\n                    adsorption process in the robust iron(III) pyrazolate\u2010based MOF Fe\n                    <jats:sub>2<\/jats:sub>\n                    (BDP)\n                    <jats:sub>3<\/jats:sub>\n                    [H\n                    <jats:sub>2<\/jats:sub>\n                    BDP = 1,4\u2010bis(1\n                    <jats:italic>H<\/jats:italic>\n                    \u2010pyrazol\u20104\u2010yl)benzene]. Highly reliable \u201cHR\u2010PXRD adsorption isotherms\u201d can be constructed from occupancy values of CO\n                    <jats:sub>2<\/jats:sub>\n                    molecules. The \u201cHR\u2010PXRD adsorption isotherms\u201d accurately match the results of conventional static and dynamic gas sorption experiments and Monte Carlo simulations. These results are indicative of the impact of the molecular\u2010level behavior on the bulk properties of the system under study and of the potential of the presented multi\u2010technique approach to understand adsorption processes in metal\u2013organic frameworks.\n                  <\/jats:p>","DOI":"10.1002\/adma.202209907","type":"journal-article","created":{"date-parts":[[2023,2,3]],"date-time":"2023-02-03T14:58:10Z","timestamp":1675436290000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":37,"title":["CO\n                    <sub>2<\/sub>\n                    Adsorption in a Robust Iron(III) Pyrazolate\u2010Based MOF: Molecular\u2010Level Details and Frameworks Dynamics From Powder X\u2010ray Diffraction Adsorption Isotherms"],"prefix":"10.1002","volume":"36","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-9474-7671","authenticated-orcid":false,"given":"Rebecca","family":"Vismara","sequence":"first","affiliation":[{"name":"Dipartimento di Scienza e Alta Tecnologia Universit\u00e0 degli Studi dell'Insubria  Via Valleggio 11 Como 22100 Italy"},{"name":"Departamento de Qu\u00edmica Inorg\u00e1nica Universidad de Granada  Av. Fuentenueva S\/N Granada 18071 Spain"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4964-2891","authenticated-orcid":false,"given":"Stephanie","family":"Terruzzi","sequence":"additional","affiliation":[{"name":"Dipartimento di Chimica Universit\u00e0 degli Studi di Milano  Via Golgi 19 Milano 20133 Italy"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Angelo","family":"Maspero","sequence":"additional","affiliation":[{"name":"Dipartimento di Scienza e Alta Tecnologia Universit\u00e0 degli Studi dell'Insubria  Via Valleggio 11 Como 22100 Italy"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9162-6487","authenticated-orcid":false,"given":"Toni","family":"Grell","sequence":"additional","affiliation":[{"name":"Dipartimento di Chimica Universit\u00e0 degli Studi di Milano  Via Golgi 19 Milano 20133 Italy"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-7640-1877","authenticated-orcid":false,"given":"Filippo","family":"Bossola","sequence":"additional","affiliation":[{"name":"CNR \u2013 Istituto di Scienze e Tecnologie Chimiche \u201cGiulio Natta\u201d  Via Golgi 19 Milan 20133 Italy"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-6902-6987","authenticated-orcid":false,"given":"Angelo","family":"Sironi","sequence":"additional","affiliation":[{"name":"Dipartimento di Chimica Universit\u00e0 degli Studi di Milano  Via Golgi 19 Milano 20133 Italy"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-0335-5707","authenticated-orcid":false,"given":"Simona","family":"Galli","sequence":"additional","affiliation":[{"name":"Dipartimento di Scienza e Alta Tecnologia Universit\u00e0 degli Studi dell'Insubria  Via Valleggio 11 Como 22100 Italy"},{"name":"Consorzio Interuniversitario Nazionale per la Scienza e Tecnologia dei Materiali  Via Giusti 9 Firenze 50121 Italy"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8359-0397","authenticated-orcid":false,"given":"Jorge A. 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