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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Effect of Ancillary Ligand in Cyclometalated Ru(II)-NHC-Catalyzed Transfer Hydrogenation of Unsaturated Compounds.
TL;DR: This is the first systematic study on the effect of stereoelectronic tuning of ancillary orthometalated NHC ligand in Ru(II)-catalyzed transfer hydrogenations of various types of unsaturated compounds with broad substrate scope.
Journal ArticleDOI
Low-dimensional compounds containing bioactive ligands. Part VI: Synthesis, structures, in vitro DNA binding, antimicrobial and anticancer properties of first row transition metal complexes with 5-chloro-quinolin-8-ol.
Ivan Potočňák,Peter Vranec,Veronika Farkasová,Danica Sabolová,Michaela Vataščinová,Júlia Kudláčová,Ivana D. Radojević,Ljiljana R. Čomić,Bojana Simovic Markovic,Vladislav Volarevic,Nebojsa Arsenijevic,Srećko R. Trifunović +11 more
TL;DR: A series of new 3d metal complexes with 5-chloro-quinolin-8-ol (ClQ), which contain three chelate ClQ molecules coordinated to the central atoms in a deformed octahedral geometry, seems to be a good candidate for future pharmacological evaluation.
Journal ArticleDOI
A Deep-Ultraviolet Nonlinear Optical Crystal: Strontium Beryllium Borate Fluoride with Planar Be(O/F)3 Groups
TL;DR: A new strontium beryllium borate fluoride (SBBOF), designed to be used in the deep-UV nonlinear optical (NLO) application, was grown by the spontaneous crystallization of a molten flux of SrO−B2O3−LiF as mentioned in this paper.
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A new family of dinuclear lanthanide complexes constructed from an 8-hydroxyquinoline Schiff base and β-diketone: magnetic properties and near-infrared luminescence.
Dong-Fang Wu,Zhen Liu,Peng Ren,Xiao-He Liu,Ning Wang,Jian-Zhong Cui,Jian-Zhong Cui,Hong-Ling Gao,Hong-Ling Gao +8 more
TL;DR: Six phenoxo-O bridged dinuclear lanthanide(iii) complexes have been assembled utilizing the 2-[(4-nitrophenyl)imino]methyl-8-hydroxyquinoline and dibenzoylmethane ligands and it is demonstrated that the magnetic properties can be modulated by regulating the electron-donating/withdrawing effects of the substituents on the ligands.
Journal ArticleDOI
An Electrophilic Carbene‐Anchored Silylene–Phosphinidene
Subrata Kundu,Bin Li,Bin Li,Johannes Kretsch,Regine Herbst-Irmer,Diego M. Andrada,Gernot Frenking,Dietmar Stalke,Herbert W. Roesky +8 more
TL;DR: This is the first molecular example of a silylene-phosphinidene characterized by single-crystal X-ray structural analysis and the theoretical calculations of compound 2 are in good agreement with the experimental results.
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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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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