Crystal structure refinement with SHELXL
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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
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Journal ArticleDOI
DFT Prediction and Experimental Investigation of Valence Tautomerism in Cobalt-Dioxolene Complexes.
Gemma K. Gransbury,Marie-Emmanuelle Boulon,Simon Petrie,Robert W. Gable,Roger J. Mulder,Lorenzo Sorace,Robert Stranger,Colette Boskovic +7 more
TL;DR: Solution variable-temperature UV-vis absorption and Evans method magnetic susceptibility data confirm DFT predictions that 1+ exists in a temperature-dependent valence tautomeric equilibrium between low-spin Co(III)-catecholate and high-spinCo(II)-semiquinonate forms.
Journal ArticleDOI
Two Dy(III) Single-Molecule Magnets with Their Performance Tuned by Schiff Base Ligands.
Shui Yu,Zhaobo Hu,Zilu Chen,Bo Li,Yi-Quan Zhang,Yuning Liang,Dongcheng Liu,Di Yao,Fu-Pei Liang,Fu-Pei Liang +9 more
TL;DR: The different SMM performances of the two titled complexes reveal a tuning effect of Schiff base ligands through tuning the coordination environments and topological arrangements of dysprosium(III) ions, which is supported by the theoretical calculations.
Journal ArticleDOI
Efficient Regulation of Energy Transfer in a Multicomponent Dye-Loaded MOF for White-Light Emission Tuning.
TL;DR: A strategy to achieve tunable and efficient white-light emission by regulating energy transfer in a multicomponent dye-loaded MOF containing the multicomponents dyes NKU-114@DSM/AF/9-AA is reported.
Journal ArticleDOI
Design, synthesis and in vivo evaluation of 3-arylcoumarin derivatives of rhenium(I) tricarbonyl complexes as potent antibacterial agents against methicillin-resistant Staphylococcus aureus (MRSA).
Sara Nasiri Sovari,Sandra Vojnovic,Sanja Skaro Bogojevic,Aurélien Crochet,Aleksandar Pavic,Jasmina Nikodinovic-Runic,Fabio Zobi +6 more
TL;DR: In the zebrafish-MRSA infection model, the complexes with anti-staphylococcal/MRSA activity were non-toxic to the organism even at much higher doses of the corresponding MICs, and markedly reduced bacterial burden.
Journal ArticleDOI
Synthesis, structures and anticancer potentials of platinum(II) saccharinate complexes of tertiary phosphines with phenyl and cyclohexyl groups targeting mitochondria and DNA
Veysel T. Yilmaz,Ceyda Icsel,Omer R. Turgut,Muhittin Aygün,Merve Erkisa,Mehmet H. Turkdemir,Engin Ulukaya +6 more
TL;DR: Mechanistic studies showed that the potent complexes cause excessive generation of reactive oxygen species (ROS) and display a dual action, concurrently targeting both mitochondria and genomic DNA.
References
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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.
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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.