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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Journal ArticleDOI
Synthesis, crystal structure, spectroscopic characterization and nonlinear optical properties of (Z)-N'-(2,4-dinitrobenzylidene)-2-(quinolin-8-yloxy) acetohydrazide
Nourdine Boukabcha,Ahmed Djafri,Youcef Megrouss,Ömer Tamer,Davut Avcı,Murat Tuna,Necmi Dege,Abdelkader Chouaih,Yusuf Atalay,Fodil Hamzaoui +9 more
TL;DR: In this article, a new organic compound of (Z) -N'- (2, 4-dinitrobenzylidene) -2- (quinolin-8-yloxy) acetohydrazide (DBQA) was synthesized for the first time and its structural characterization was performed by single crystal X-ray diffraction method.
Journal ArticleDOI
The coordination- and photochemistry of copper(i) complexes: variation of N^N ligands from imidazole to tetrazole.
TL;DR: Besides the mononuclear copper(i) complexes, cluster-type complexes were obtained, which show moderate luminescence in the blue to green region of the visible spectrum (469-505 nm) and was characterized as (ML + IL)CT transition.
Journal ArticleDOI
Single‐Chain Magnet Based on Cobalt(II) Thiocyanate as XXZ Spin Chain
Michał Rams,Aleksej Jochim,Michael Böhme,Thomas Lohmiller,Magdalena Ceglarska,Marek M. Rams,Alexander Schnegg,Winfried Plass,Christian Näther +8 more
TL;DR: The XXZ anisotropic Heisenberg model was used to reconcile the specific heat, susceptibility, and EPR data and revealed easy‐axis anisotropy for both CoII centers, and also an exchange an isotropy Jxx/Jzz of 0.21.
Journal ArticleDOI
Ligand Exchange Reactions in Thiolate-Protected Au25 Nanoclusters with Selenolates or Tellurolates: Preferential Exchange Sites and Effects on Electronic Structure
Sakiat Hossain,Wataru Kurashige,Shota Wakayama,Bharat Kumar,Lakshmi V. Nair,Yoshiki Niihori,Yuichi Negishi +6 more
TL;DR: In this article, the geometric and electronic structures of the products obtained by reacting [Au25(SC2H4Ph)18]− with PhSeH or (PhTe)2 were investigated by single-crystal X-ray structural analysis, differential pulse voltammetry, and optical absorption spectroscopy.
Journal ArticleDOI
Halobismuthates with halopyridinium cations: appearance or non-appearance of unusual colouring
Sergey A. Adonin,Igor D. Gorokh,Alexander S. Novikov,Denis G. Samsonenko,Irina V. Yushina,Maxim N. Sokolov,Vladimir P. Fedin +6 more
TL;DR: A series of chloro- and bromobismuthate complexes with bromopyridinium cations was prepared and characterized by XRD analysis and diffuse reflectance spectroscopy as mentioned in this paper.
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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The Cambridge Structural Database: a quarter of a million crystal structures and rising
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