Atomic-resolution structures from polycrystalline covalent organic frameworks with enhanced cryo-cRED

Li, JianKTH,Stockholms universitet,Institutionen för material- och miljökemi (MMK),Fiberteknologi,College of Chemistry and Molecular Engineering, Beijing National Laboratory for Molecular Sciences, Peking University, Beijing, 100871, China (författare)

QC 20220901
The pursuit of atomic precision structure of porous covalent organic frameworks (COFs) is the key to understanding the relationship between structures and properties, and further developing new materials with superior performance. Yet, a challenge of how to determine their atomic structures has always existed since the first COFs reported seventeen years ago. Here, we present a universal method for ab initio structure determination of polycrystalline three-dimensional (3D) COFs at atomic level using enhanced cryo-continuous rotation electron diffraction (cryo-cRED), which combines hierarchical cluster analysis with cryo-EM technique. The high-quality datasets possess not only up to 0.79-angstrom resolution but more than 90% completeness, leading to unambiguous solution and precise refinement with anisotropic temperature factors. With such a powerful method, the dynamic structures with flexible linkers, degree of interpenetration, position of functional groups, and arrangement of ordered guest molecules are successfully revealed with atomic precision in five 3D COFs, which are almost impossible to be obtained without atomic resolution structure solution. This study demonstrates a practicable strategy for determining the structures of polycrystalline COFs and other beam-sensitive materials and to help in the future discovery of novel materials on the other.

NATURVETENSKAP Biologi Bioinformatik och systembiologi hsv//swe
NATURAL SCIENCES Biological Sciences Bioinformatics and Systems Biology hsv//eng
NATURVETENSKAP Geovetenskap och miljövetenskap Miljövetenskap hsv//swe
NATURAL SCIENCES Earth and Related Environmental Sciences Environmental Sciences hsv//eng
covalent organic framework
metal organic framework
polycrystalline
polymer
unclassified drug
cluster analysis
electron
ab initio calculation
anisotropy
Article
atom
cryo continuous rotation electron diffraction
cryoelectron microscopy
crystal structure
data completeness
data quality
electron diffraction
hierarchical clustering
monoclinic crystal

Lin, Cong (författare)
Ma, Tianqiong (författare)
Sun, Junliang (författare)
Stockholms universitetInstitutionen för material- och miljökemi (MMK) (creator_code:org_t)

Ingår i:Nature Communications: Springer Science and Business Media LLC13:12041-1723

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