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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Effect of Bridging Ligands on Magnetic Behavior in Dinuclear Dysprosium Cores Supported by Polyoxometalates.
Yu Huo,Yan-Cong Chen,Si-Guo Wu,Jun-Liang Liu,Jian-Hua Jia,Wen-Bin Chen,Bao-Lin Wang,Yi-Quan Zhang,Ming-Liang Tong +8 more
TL;DR: In this article, a family of dinuclear dysprosium cores bridged by different ligands within a polyoxometalates (POMs) framework was successfully synthesized and structurally characterized.
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Diaryliodonium as a double σ-hole donor: the dichotomy of thiocyanate halogen bonding provides divergent solid state arylation by diaryliodonium cations
Natalia S. Soldatova,Pavel S. Postnikov,Pavel S. Postnikov,Vitalii V. Suslonov,Troyana Yu. Kissler,Daniil M. Ivanov,Mekhman S. Yusubov,Bartomeu Galmés,Antonio Frontera,Vadim Yu. Kukushkin,Vadim Yu. Kukushkin +10 more
TL;DR: In this article, the XB preorganization affects the chemoselectivity of the thiocyanate arylation in the solid-state: the heating of [Ar1Ar2I](SCN) exhibiting either N-, or N,S preorganized XBs leads to extremely rare N-arylation or the conventional S-ARYlation, respectively.
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A Novel Ag-N-Heterocyclic Carbene Complex Bearing the Hydroxyethyl Ligand: Synthesis, Characterization, Crystal and Spectral Structures and Bioactivity Properties
TL;DR: In this article, a novel silver N-heterocyclic carbene (Ag-NHC) complex bearing hydroxyethyl substituent has been synthesized from the benzimidazolium salt and silver oxide by using in-situ deprotonation method.
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Cobalt(II) complexes of sparfloxacin: Characterization, structure, antimicrobial activity and interaction with DNA and albumins.
TL;DR: The cobalt(II) complexes with the quinolone sparfloxacin (Hsf) in the absence or presence of the nitrogen-donor heterocyclic ligands 2,2'-bipyridine (bipy), 1,10-phenanthroline (phen) or 2,-2'- bipyridylamine ( bipyam) were prepared and characterized physicochemically and spectroscopically.
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Deciphering the Structural Relationships of Five Cd-Based Metal-Organic Frameworks.
Feng Ling Yuan,Yan Qiu Yuan,Meng Yao Chao,David J. Young,Wen-Hua Zhang,Jian-Ping Lang,Jian-Ping Lang +6 more
TL;DR: The search for the preceding compound that could convert to A resulted in the isolation of a 2D MOF [Cd(L)(DMF)] (E) that readily converted to A in water, but with the loss of single crystallinity.
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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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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