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
Selective Detection of Aromatic Nitrophenols by a Metal–Organic Framework-Based Fluorescent Sensor
TL;DR: In this article, the detection of hazardous and explosive nitro-aromatic compounds using metal-organic frameworks (MOFs) has been a promising research field in the curre...
Journal ArticleDOI
Size-Selective Urea-Containing Metal-Organic Frameworks as Receptors for Anions.
Leili Esrafili,Ali Morsali,Mao-Lin Hu,Alireza Azhdari Tehrani,Lucia Carlucci,Pierluigi Mercandelli,Davide M. Proserpio,Davide M. Proserpio +7 more
TL;DR: Good performance in anion sensing and selectivity of the two MOFs can be ascribed to the network interpenetration that, shaping the void, creates monodimensional channels, decorated by exposed oxygen atom sites selective for arsenate sensing in TMU-67 and isolated cavities, covered by phenyl groups selective for fluoride recognition inTMU-68.
Journal ArticleDOI
Sequential Electron Transport and Vibrational Excitations in an Organic Molecule Coupled to Few-Layer Graphene Electrodes
Enrique Burzurí,Joshua O. Island,Raúl Díaz-Torres,Alexandra Fursina,Arántzazu González-Campo,Olivier Roubeau,Simon J. Teat,Núria Aliaga-Alcalde,Núria Aliaga-Alcalde,Eliseo Ruiz,Herre S. J. van der Zant +10 more
TL;DR: It is argued that an intermediate electron-phonon coupling is the origin of these vibrational-assisted excitations in few-layer graphene transistors containing individual curcuminoid-based molecules anchored to the electrodes via π-π orbital bonding.
Journal ArticleDOI
Two new coordination polymers containing long flexible bis(benzimidazole) ligand as luminescent chemosensors for acetylacetone and Hg(II) ions detection
TL;DR: In this article, two new coordination polymers (CPs), [Cd(L)(NTA)]n (1) and [Ni(L),NPTA)·H2O]n (2) were prepared under solvothermal conditions.
Journal ArticleDOI
Photoredox-Catalyzed Enantioselective α-Deuteration of Azaarenes with D2O.
Tianju Shao,Yajuan Li,Nana Ma,Chunyang Li,Guobi Chai,Xiaowei Zhao,Baokun Qiao,Zhiyong Jiang,Zhiyong Jiang +8 more
TL;DR: An asymmetric α-deuteration strategy for azaarenes with inexpensive D2O as the deuterium source and a cooperative visible light-driven photoredox and chiral Brønsted acid–catalyzed system using a Hantzsch ester as the terminal reductant is developed.
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.