Structure determination of modulated structures by powder X-ray diffraction and electron diffraction

2016 ◽  
Vol 3 (11) ◽  
pp. 1351-1362 ◽  
Author(s):  
Zhengyang Zhou ◽  
Lukáš Palatinus ◽  
Junliang Sun
Keyword(s):  
Electron Diffraction ◽  
Structure Determination ◽  
X Ray Diffraction ◽  
X Ray ◽  
Modulated Structures ◽  
Conventional Methods

The combination of PXRD and ED is applied to determine modulated structures which resist solution by more conventional methods.

Interrupted silicogermanate with 10-ring channels: synthesis and structure determination by combining rotation electron diffraction and powder X-ray diffraction

2017 ◽  
Vol 4 (10) ◽  
pp. 1654-1659 ◽  
Author(s):  
Yilin Wang ◽  
Yunchen Wang ◽  
Jie Su ◽  
Xiaowei Song ◽  
Wei Wan ◽  
...  
Keyword(s):  
Electron Diffraction ◽  
Structure Determination ◽  
X Ray Diffraction ◽  
X Ray

Structure determination of silicogermanate with sti layers pillared by D4R/Ge7 units by rotation electron diffraction and powder X-ray diffraction.

scholarly journals The First Covalent Organic Framework solved by Rotation Electron Diffraction

2014 ◽  
Vol 70 (a1) ◽  
pp. C191-C191
Author(s):  
Jie Su ◽  
Yue-Biao Zhang ◽  
Yifeng Yun ◽  
Hiroyasu Furukawa ◽  
Felipe Gándara ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Electron Diffraction ◽  
Single Crystal ◽  
Structure Determination ◽  
Software Package ◽  
Single Crystal Structure ◽  
X Ray Diffraction ◽  
X Ray ◽  
Molecular Arrangement

Covalent organic frameworks (COFs) represent an exciting new type of porous organic materials, which are constructed with organic building units via strong covalent bonds.[1] The structure determination of COFs is challenging, due to the difficulty in growing sufficiently large crystals suitable for single crystal X-ray diffraction, and low resolution and peak broadening for powder X-ray diffraction. Crystal structures of COFs are typically determined by modelling building with the aid of geometry principles in reticular chemistry and powder X-ray diffraction data. Here, we report the single-crystal structure of a new COF (COF-320) determined by 3D rotation electron diffraction (RED),[2] a technique applied in this context for the first time. The RED method can collect an almost complete three-dimensional electron diffraction dataset, and is a useful technique for structure determination of micron- and nanosized single crystals. To minimize electron beam damage, the RED dataset was collected at 89 K. 3D reciprocal lattice of COF-320 was reconstructed from the ED frames using the RED – data processing software[2]. As the resolution of the RED data only reached 1.6 Å, the simulated annealing parallel tempering algorithm in the FOX software package [3] was used to find a starting molecular arrangement from the 3D RED data. Finally, the crystal structure of COF-320 was solved in the space group of I-42d and refined using the SHELXL software package. The single-crystal structure of COF-320 exhibits a 3D extended framework by linking the tetrahedral organic building blocks and biphenyl linkers through imine-bonds forming a highly porous 9-fold interwoven diamond net.

scholarly journals Reticular design and crystal structure determination of covalent organic frameworks

2021 ◽  
Author(s):  
Ha L. Nguyen
Keyword(s):  
Crystal Structure ◽  
Electron Diffraction ◽  
Structure Determination ◽  
Rational Design ◽  
Crystal Structure Determination ◽  
Conceptual Basis ◽  
X Ray Diffraction ◽  
Topological Approach ◽  
X Ray

This article describes the conceptual basis of rational design in COF chemistry and comprehensively discusses the crystal structure determination of COFs using the topological approach, X-ray diffraction, and 3D electron diffraction.

Structure determination of ultrathin NbSe2 films by Grazing incidence x-ray diffraction

1994 ◽  
Vol 89 (7) ◽  
pp. 583-586 ◽  
Author(s):  
Toshihiro Shimada ◽  
Yukito Furukawa ◽  
Etsuo Arakawa ◽  
Kunikazu Takeshita ◽  
Tadashi Matsushita ◽  
...  
Keyword(s):  
Structure Determination ◽  
Grazing Incidence ◽  
X Ray Diffraction ◽  
X Ray

Structure determination of fatty acid ester biofuels via in situ cryocrystallisation and single crystal X-ray diffraction

CrystEngComm ◽  
2019 ◽  
Vol 21 (1) ◽  
pp. 41-52 ◽  
Author(s):  
Siriyara Jagannatha Prathapa ◽  
Cara Slabbert ◽  
Manuel A. Fernandes ◽  
Andreas Lemmerer
Keyword(s):  
Crystal Structure ◽  
Fatty Acid ◽  
Fatty Acid Ester ◽  
Structure Determination ◽  
Homologous Series ◽  
Methyl Esters ◽  
X Ray Diffraction ◽  
X Ray

In situ cryocrystallisation enabled the crystal structure determination of a homologous series of low-melting n-alkyl methyl esters Cn−1H2n+1CO2CH3.

Structure determination of a partially ordered layered silicate material with an NMR crystallography approach

2017 ◽  
Vol 73 (3) ◽  
pp. 184-190 ◽  
Author(s):  
Darren Henry Brouwer ◽  
Sylvian Cadars ◽  
Kathryn Hotke ◽  
Jared Van Huizen ◽  
Nicholas Van Huizen
Keyword(s):  
Nmr Spectroscopy ◽  
Structure Determination ◽  
Three Dimensional ◽  
Layered Silicate ◽  
Silicate Layer ◽  
Silicate Material ◽  
X Ray Diffraction ◽  
X Ray ◽  
Nmr Crystallography

Structure determination of layered materials can present challenges for conventional diffraction methods due to the fact that such materials often lack full three-dimensional periodicity since adjacent layers may not stack in an orderly and regular fashion. In such cases, NMR crystallography strategies involving a combination of solid-state NMR spectroscopy, powder X-ray diffraction, and computational chemistry methods can often reveal structural details that cannot be acquired from diffraction alone. We present here the structure determination of a surfactant-templated layered silicate material that lacks full three-dimensional crystallinity using such an NMR crystallography approach. Through a combination of powder X-ray diffraction and advanced 29Si solid-state NMR spectroscopy, it is revealed that the structure of the silicate layer of this layered silicate material templated with cetyltrimethylammonium surfactant cations is isostructural with the silicate layer of a previously reported material referred to as ilerite, octosilicate, or RUB-18. High-field 1H NMR spectroscopy reveals differences between the materials in terms of the ordering of silanol groups on the surfaces of the layers, as well as the contents of the inter-layer space.

Ab initio structure determination of anhydrous sodium alendronate from laboratory powder X-ray diffraction data

2009 ◽  
Vol 98 (6) ◽  
pp. 2113-2121 ◽  
Author(s):  
Minakshi Asnani ◽  
K. Vyas ◽  
Apurba Bhattacharya ◽  
Surya Devarakonda ◽  
Santu Chakraborty ◽  
...  
Keyword(s):  
Ab Initio ◽  
Diffraction Data ◽  
Structure Determination ◽  
X Ray Diffraction ◽  
X Ray ◽  
Ab Initio Structure

scholarly journals Structure determination of oxamic acid from laboratory powder X-Ray diffraction data and energy minimization by DFT-D

2019 ◽  
Vol 1177 ◽  
pp. 310-316
Author(s):  
Analio J. Dugarte-Dugarte ◽  
Jacco van de Streek ◽  
Antonio M. dos Santos ◽  
Luke L. Daemen ◽  
Alexander A. Puretzky ◽  
...  
Keyword(s):  
Diffraction Data ◽  
Structure Determination ◽  
Energy Minimization ◽  
X Ray Diffraction ◽  
X Ray
Sign in / Sign up

Export Citation Format

Share Document