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Part 1: Document Description
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Citation |
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Title: |
Replication data of Lotsch group for: "Total scattering reveals the hidden stacking disorder in a 2D covalent organic framework" |
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Identification Number: |
doi:10.18419/darus-1416 |
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Distributor: |
DaRUS |
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Date of Distribution: |
2023-07-19 |
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Version: |
1 |
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Bibliographic Citation: |
Pütz, Alexander; Terban, Maxwell; Bette, Sebastian; Haase, Frederik; Dinnerbier, Robert; Lotsch, Bettina, 2023, "Replication data of Lotsch group for: "Total scattering reveals the hidden stacking disorder in a 2D covalent organic framework"", https://doi.org/10.18419/DARUS-1416, DaRUS, V1, UNF:6:Nc2xf1elxS7bWyzCSRDfzg== [fileUNF] |
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Citation |
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Title: |
Replication data of Lotsch group for: "Total scattering reveals the hidden stacking disorder in a 2D covalent organic framework" |
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Identification Number: |
doi:10.18419/darus-1416 |
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Authoring Entity: |
Pütz, Alexander (Max Planck Institute for Solid State Research) |
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Terban, Maxwell (Max Planck Institute for Solid State Research) |
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Bette, Sebastian (Max Planck Institute for Solid State Research) |
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Haase, Frederik (Max Planck Institute for Solid State Research) |
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Dinnerbier, Robert (Max Planck Institute for Solid State Research) |
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Lotsch, Bettina (Max Planck Institute for Solid State Research) |
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Grant Number: |
info:eu-repo/grantAgreement/EC/H2020/639233 |
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Grant Number: |
EXC 2089/1 - 390776260 |
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Grant Number: |
SFB1333 - 358283783 |
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Distributor: |
DaRUS |
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Access Authority: |
Pütz, Alexander |
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Depositor: |
Pütz, Alexander |
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Date of Deposit: |
2021-04-28 |
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Holdings Information: |
https://doi.org/10.18419/DARUS-1416 |
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Study Scope |
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Keywords: |
Chemistry, Covalent Organic Framework |
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Abstract: |
<p>Interactions between extended π-systems are often invoked as the main driving force for stacking and crystallization of 2D organic polymers. In covalent organic frameworks (COFs), the stacking strongly influences properties such as the accessibility of functional sites, pore geometry, and surface states, but the exact nature of the interlayer interactions is mostly elusive. The stacking mode is often identified as eclipsed based on observed high symmetry diffraction patterns. However, as pointed out by various studies, the energetics of eclipsed stacking are not favorable and offset stacking is preferred. This work presents lower and higher apparent symmetry modifications of the imine-linked TTI-COF prepared through high- and low-temperature reactions. Through local structure investigation by pair distribution function analysis and simulations of stacking disorder, we observe random local layer offsets in the low temperature modification. We show that while stacking disorder can be easily overlooked due to the apparent crystallographic symmetry of these materials, total scattering methods can help clarify this information and suggest that defective local structures could be much more prevalent in COFs than previously thought. A detailed analysis of the local structure helps to improve the search for and design of highly porous tailor-made materials.</p> All primary data files of measurements and processed data of the journal article mentioned under related publications from Lotsch group can be found here. The data is structured according to methods and samples and consists of Fourier-transformed infrared spectroscopy, (solid-state) nuclear magnetic resonance spectroscopy, scanning/transmission electron microscopy, total scattering x-ray diffraction data recorded at synchrotrons and with a laboratory Co source, physisorption measurements and structure data. |
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Kind of Data: |
experimental data |
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Kind of Data: |
processed data |
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Kind of Data: |
simulation data |
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Methodology and Processing |
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Sources Statement |
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Data Access |
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Other Study Description Materials |
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Related Publications |
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Citation |
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Title: |
Alexander M. Pütz, Maxwell W. Terban, Sebastian Bette, Frederik Haase, Robert E. Dinnebier, and Bettina V. Lotsch. Total scattering reveals the hidden stacking disorder in a 2D covalent organic framework. Chemical Science 2020,11, 12647-12654. |
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Identification Number: |
10.1039/d0sc03048a |
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Bibliographic Citation: |
Alexander M. Pütz, Maxwell W. Terban, Sebastian Bette, Frederik Haase, Robert E. Dinnebier, and Bettina V. Lotsch. Total scattering reveals the hidden stacking disorder in a 2D covalent organic framework. Chemical Science 2020,11, 12647-12654. |
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LT_stackingScenarioComparison.png |
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part 1 |
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scenario2.txt |
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1-2-19-HT_P3_000mean_6_files_Q0.14-14.4.dat |
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comparison.png |
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tti_COF_model1_esrf_5-14.4_-3_0p07_0p03_1819_SQ.txt |
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tti_COF_model2_esrf_5-14.4_-3_0p07_0p03_1635_SQ.txt |
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TTI_rietveld_final_1.xyz |
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TTI_rietveld_final_2.xyz |
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HT-antiparallel-eclipsed.txt |
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HT-antiparallel-slipped.txt |
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HT-parallel-eclipsed.txt |
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HT-parallel-slipped.txt |
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LT-antiparallel-eclipsed-double-translate3.txt |
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LT-antiparallel-eclipsed-layer_analysis.txt |
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LT-antiparallel-eclipsed-translate1.txt |
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LT-antiparallel-eclipsed.txt |
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LT-antiparallel-refine_slip-translate1.txt |
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LT-antiparallel-slipped.txt |
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LT-parallel-eclipsed.txt |
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text/plain |
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LT-parallel-slipped.txt |
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LT_23.tif |
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DFT Model.PNG |
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HT Isotherm.txt |
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HT Multi-Point BET-IUPAC.txt |
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text/plain |
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HT Multi-Point BET-negC.txt |
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HT Multi-Point BET.txt |
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HT PSD-QSDFT-ad.txt |
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HT PSD-QSDFT-eq.txt |
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HT PSD.txt |
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HT TPV.txt |
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HT_2018_09_28_10_01_05.qps |
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LT Multi-Point BET-IUPAC.txt |
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LT Multi-Point BET.txt |
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LT PSD-QSDFT-eq.txt |
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LT PSD-QSDT-ad.txt |
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LT PSD.txt |
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LT TPV.txt |
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LT_2018_09_26_13_57_49.qps |
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