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
Citations
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Efficient luminescent properties and cation recognition ability of heavy group 13 element complexes of N2O2- and N2O4-type dipyrrins
TL;DR: The first mononuclear 1 : 1 complexes of heavy group 13 elements (Ga and In) and N2O2/N2O4-type dipyrrins were synthesized and characterized and showed efficient luminescent properties even in polar solvents.
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K2ZnGe3S8: A Congruent-Melting Infrared Nonlinear-Optical Material with a Large Band Gap.
Luo Xiaoyu,Fei Liang,Molin Zhou,Yangwu Guo,Zhuang Li,Zheshuai Lin,Jiyong Yao,Yicheng Wu,Yicheng Wu +8 more
TL;DR: The first-principles calculations indicate that the optical properties of K2ZnGe3S8 are dominantly determined by the [GeS4] tetrahedra as well as a small contribution from the [ZnS4], and it is possible to obtain bulk single crystals via the Bridgman-Stockbarger method.
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Synthesis, structure, solution behavior, reactivity and biological evaluation of oxidovanadium(iv/v) thiosemicarbazone complexes
Saswati,Pedro Adão,Sudarshana Majumder,Sudarshana Majumder,Sukalyan Dash,Sukalyan Dash,Satabdi Roy,Satabdi Roy,Maxim L. Kuznetsov,João Costa Pessoa,Clara S. B. Gomes,Manasi R. Hardikar,Edward R. T. Tiekink,Rupam Dinda +13 more
TL;DR: The methylation of various other ligands and complexes prepared from different vanadium precursors under similar reaction conditions was attempted and it was confirmed that the imine methylation observed is both ligand and metal precursor specific.
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Metal-organic frameworks constructed from tib and carboxylate acid ligands: selective sensing of nitro explosives and magnetic properties.
TL;DR: The typical toxic explosives, TNP, namely 2,4,6-trinitrophenol and NB, namely nitrobenzene, are selected as examples to investigate the properties of sensing and the magnetic properties of compounds 3 and 4 are investigated.
Journal ArticleDOI
Polyphenylcyclopentadienyl Ligands as an Effective Light-Harvesting π-Bonded Antenna for Lanthanide +3 Ions.
Dmitrii M. Roitershtein,Lada N. Puntus,Alexander A. Vinogradov,Konstantin A. Lyssenko,Mikhail E. Minyaev,Mikhail D. Dobrokhodov,I. V. Taidakov,I. V. Taidakov,Evgenia A. Varaksina,Andrei V. Churakov,Ilya E. Nifant'ev,Ilya E. Nifant'ev +11 more
TL;DR: A new approach to design "antenna-ligands" to enhance the photoluminescence of lanthanide coordination compounds has been developed based on a π-type ligand-the polyphenyl-substituted cyclopentadienyl.
References
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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.
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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.
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The Cambridge Structural Database: a quarter of a million crystal structures and rising
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