Crystal structure refinement with SHELXL
Reads0
Chats0
TLDR
New features added to the refinement program SHELXL since 2008 are described and explained.Abstract:
The improvements in the crystal structure refinement program SHELXL have been closely coupled with the development and increasing importance of the CIF (Crystallographic Information Framework) format for validating and archiving crystal structures. An important simplification is that now only one file in CIF format (for convenience, referred to simply as `a CIF') containing embedded reflection data and SHELXL instructions is needed for a complete structure archive; the program SHREDCIF can be used to extract the .hkl and .ins files required for further refinement with SHELXL. Recent developments in SHELXL facilitate refinement against neutron diffraction data, the treatment of H atoms, the determination of absolute structure, the input of partial structure factors and the refinement of twinned and disordered structures. SHELXL is available free to academics for the Windows, Linux and Mac OS X operating systems, and is particularly suitable for multiple-core processors.read more
Citations
More filters
Journal ArticleDOI
Switchable gate-opening effect in metal–organic polyhedra assemblies through solution processing
Gavin A. Craig,Patrick Larpent,Shinpei Kusaka,Ryotaro Matsuda,Susumu Kitagawa,Shuhei Furukawa +5 more
TL;DR: Assemblies of lantern-type metal–organic polyhedra are found to show gate-opening gas adsorption depending on how they are treated with solvents.
Journal ArticleDOI
Frustrated flexibility in metal-organic frameworks.
Roman Pallach,Julian Keupp,Kai Terlinden,Louis Frentzel-Beyme,Marvin Kloß,Andrea Machalica,Julia Kotschy,Suresh K. Vasa,Philip A. Chater,Christian Sternemann,Michael T. Wharmby,Rasmus Linser,Rochus Schmid,Sebastian Henke +13 more
TL;DR: Control by appropriate linker functionalization with dispersion energy donating alkoxy groups results in a series of MOFs exhibiting a new type of guest- and temperature-responsive structural flexibility characterized by reversible loss and recovery of crystalline order under full retention of framework connectivity and topology.
Journal ArticleDOI
A novel platinum complex containing a piplartine derivative exhibits enhanced cytotoxicity, causes oxidative stress and triggers apoptotic cell death by ERK/p38 pathway in human acute promyelocytic leukemia HL-60 cells.
Maiara de Souza Oliveira,Marília I.F. Barbosa,Thiago Belarmino de Souza,Diogo Rodrigo Magalhães Moreira,Felipe T. Martins,Wilmer Villarreal,Rafael P. Machado,Antonio C. Doriguetto,Milena Botelho Pereira Soares,Daniel P. Bezerra +9 more
TL;DR: The present study synthesized a novel platinum complex containing a piplartine derivative cis-[PtCl(PIP-OH)(PPh3)2]PF6 with enhanced cytotoxicity in different cancer cells, and investigated its apoptotic action in human promyelocytic leukemia HL-60 cells.
Journal ArticleDOI
Reduced polyoxometalates and bipyridine ruthenium complex forming a tunable photocatalytic system for high efficient CO2 reduction
Jing Du,Yuan-Yuan Ma,Xing Xin,Hu Na,Yingnan Zhao,Huaqiao Tan,Zhangang Han,Yangguang Li,Zhenhui Kang,Zhenhui Kang +9 more
TL;DR: In this paper, the authors presented three new reduced polyoxometalate-based hybrid compounds, Na6[Co(H2O)2 (H2tib)]2{Co[Mo6O15(HPO4)4]2, Na3[Co2O]3][Co2(bib)] (H 2bib)2.
Journal ArticleDOI
Efficient separation of xylene isomers by a guest-responsive metal-organic framework with rotational anionic sites.
Xili Cui,Zheng Niu,Chuan Shan,Lifeng Yang,Jianbo Hu,Qingju Wang,Pui Ching Lan,Yijian Li,Lukasz Wojtas,Shengqian Ma,Shengqian Ma,Huabin Xing +11 more
TL;DR: Single crystal X-ray diffraction studies indicate that ZU-61 with guest-responsive nanospace/sites can adapt the shape of specific isomers through geometric deformation and/or the rotation of fluorine atoms in anionic sites, thereby enabling Z U-61 to effectively differentiate xylene isomer through multiple C–H···F interactions.
References
More filters
Journal ArticleDOI
A short history of SHELX
TL;DR: This paper could serve as a general literature citation when one or more of the open-source SH ELX programs (and the Bruker AXS version SHELXTL) are employed in the course of a crystal-structure determination.
Journal ArticleDOI
Structure validation in chemical crystallography
TL;DR: This paper reports on the current status of structure validation in chemical crystallography and describes the current state of research in this area.
Journal ArticleDOI
On enantiomorph‐polarity estimation
TL;DR: In this article, the behaviour of the Rogers's η parameter for enantiomorph-polarity estimation is examined theoretically and experimentally on simulated intensity data for seven well-assorted compounds.
Journal ArticleDOI
The Cambridge Structural Database: a quarter of a million crystal structures and rising
TL;DR: The Cambridge Structural Database now contains data for more than a quarter of a million small-molecule crystal structures, and projections concerning future accession rates indicate that the CSD will contain at least 500,000 crystal structures by the year 2010.