%0 Generic %1 emmerling2023replication %A Emmerling, Sebastian %A Schuldt, Robin %A Bette, Sebastian %A Yao, Liang %A Dinnebier, Robert %A Kästner, Johannes %A Lotsch, Bettina %D 2023 %K darus mult ubs_10003 ubs_10018 ubs_20003 ubs_20023 ubs_30039 ubs_30203 ubs_40065 unibibliografie %R 10.18419/darus-2728 %T Replication data for: "Interlayer Interactions as Design Tool for Large-Pore COFs" %X ABSTRACT: Covalent organic frameworks (COFs) with a pore size beyond 5 nm are still rarely seen in this emerging field. Besides obvious complications like the elaborated synthesis of large linkers with sufficient solubility, more subtle challenges regarding large-pore COF synthesis, including pore occlusion and collapse, prevail. Here we present two isoreticular series of large-pore imine COFs with pore sizes up to 5.8 nm and correlate the interlayer interactions with the structure and ther-mal behavior of the COFs. By adjusting interlayer interactions through the incorporation of methoxy groups acting as pore-directing “anchors”, different stacking modes can be accessed, resulting in modified stacking polytypes and, hence, effective pore sizes. A strong correlation between stacking energy towards highly ordered, nearly-eclipsed structures, higher struc-tural integrity during thermal stress, and a novel, thermally induced phase transition of stacking modes in COFs was found, which sheds light on viable design strategies for increased structural control and stability in large-pore COFs. This dataset contains all data from analytical measurements including FT-IR spectra, raw XRD patterns, 1H and 13C ssNMR and lNMR spectra, TGA, N2 sorption isotherms, pore-size distributions, BET plots, SEm and TEM images, quantum-chemically optimized structures, CIFs of the journal article mentioned under the related publication. Open *.cif and *.xyz files with a visualization software (see http://ww1.iucr.org/iucr-top/cif/), *.raw files with WinXPOW, *.sp files with PerkinElmer Spectrum software, *.mnova files with MestReNova, *.fq/.gr/iq/sq files with a text editor, .qps with ASiQwin, and *.pro files with TOPAS.

@misc{emmerling2023replication, abstract = {ABSTRACT: Covalent organic frameworks (COFs) with a pore size beyond 5 nm are still rarely seen in this emerging field. Besides obvious complications like the elaborated synthesis of large linkers with sufficient solubility, more subtle challenges regarding large-pore COF synthesis, including pore occlusion and collapse, prevail. Here we present two isoreticular series of large-pore imine COFs with pore sizes up to 5.8 nm and correlate the interlayer interactions with the structure and ther-mal behavior of the COFs. By adjusting interlayer interactions through the incorporation of methoxy groups acting as pore-directing “anchors”, different stacking modes can be accessed, resulting in modified stacking polytypes and, hence, effective pore sizes. A strong correlation between stacking energy towards highly ordered, nearly-eclipsed structures, higher struc-tural integrity during thermal stress, and a novel, thermally induced phase transition of stacking modes in COFs was found, which sheds light on viable design strategies for increased structural control and stability in large-pore COFs. This dataset contains all data from analytical measurements including FT-IR spectra, raw XRD patterns, 1H and 13C ssNMR and lNMR spectra, TGA, N2 sorption isotherms, pore-size distributions, BET plots, SEm and TEM images, quantum-chemically optimized structures, CIFs of the journal article mentioned under the related publication. Open *.cif and *.xyz files with a visualization software (see http://ww1.iucr.org/iucr-top/cif/), *.raw files with WinXPOW, *.sp files with PerkinElmer Spectrum software, *.mnova files with MestReNova, *.fq/.gr/iq/sq files with a text editor, .qps with ASiQwin, and *.pro files with TOPAS. }, added-at = {2023-07-24T10:37:43.000+0200}, affiliation = {Emmerling, Sebastian/Max Planck Institute for Solid State Research, Schuldt, Robin/University of Stuttgart, Bette, Sebastian/Max Planck Institute for Solid State Research, Yao, Liang/Max Planck Institute for Solid State Research, Dinnebier, Robert/Max Planck Institute for Solid State Research, Kästner, Johannes/University of Stuttgart, Lotsch, Bettina/Max Planck Institute for Solid State Research}, author = {Emmerling, Sebastian and Schuldt, Robin and Bette, Sebastian and Yao, Liang and Dinnebier, Robert and Kästner, Johannes and Lotsch, Bettina}, biburl = {https://puma.ub.uni-stuttgart.de/bibtex/2888fee0a4fc291271c7bf4d402d9bbc6/unibiblio}, doi = {10.18419/darus-2728}, howpublished = {Dataset}, interhash = {fc02cb896955366986fbffe104a888cd}, intrahash = {888fee0a4fc291271c7bf4d402d9bbc6}, keywords = {darus mult ubs_10003 ubs_10018 ubs_20003 ubs_20023 ubs_30039 ubs_30203 ubs_40065 unibibliografie}, note = {Related to: Sebastian T. Emmerling, Robin Schuldt, Sebastian Bette, Liang Yao, Robert E. Dinnebier, Johannes Kästner, and Bettina V. Lotsch. Interlayer Interactions as Design Tool for Large-Pore COFs. J. Am. Chem. Soc. 2021, 143 (38), 15711-15722. doi: 10.1021/jacs.1c06518}, orcid-numbers = {Emmerling, Sebastian/0000-0002-1558-2547, Schuldt, Robin/0000-0001-5743-4561, Bette, Sebastian/0000-0003-3575-0517, Yao, Liang/0000-0002-5415-6540, Dinnebier, Robert/0000-0003-2778-2113, Kästner, Johannes/0000-0001-6178-7669, Lotsch, Bettina/0000-0002-3094-303X}, timestamp = {2023-07-24T10:37:43.000+0200}, title = {Replication data for: "Interlayer Interactions as Design Tool for Large-Pore COFs"}, year = 2023 }