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
Substantial π-aromaticity in the anionic heavy-metal cluster [Th@Bi12]4.
Armin Rainer Eulenstein,Yannick J. Franzke,Yannick J. Franzke,Niels Lichtenberger,Robert J. Wilson,H. Lars Deubner,Florian Kraus,Rodolphe Clérac,Florian Weigend,Stefanie Dehnen +9 more
TL;DR: The straightforward synthesis of a metal 12-ring that exhibits 2π-aromaticity and has a ring current much stronger than that of benzene and equivalent to that of porphine is presented, despite these organic molecules having (much) larger numbers of π-electrons.
Journal ArticleDOI
Multifunctional Metal–Organic Frameworks Based on Redox-Active Rhenium Octahedral Clusters
Yulia M. Litvinova,Yakov M. Gayfulin,Konstantin A. Kovalenko,Konstantin A. Kovalenko,Denis G. Samsonenko,Denis G. Samsonenko,Jan van Leusen,Ilya V. Korolkov,Ilya V. Korolkov,Vladimir P. Fedin,Vladimir P. Fedin,Yuri V. Mironov,Yuri V. Mironov +12 more
TL;DR: The redox-active rhenium octahedral cluster unit [Re6Se8(CN)6]4- was combined with Gd3+ ions and dicarboxylate linkers in novel types of metal-organic frameworks (MOFs) that display a set of functional properties and demonstrate an ability for reversible redox transformations of the cluster fragment.
Journal ArticleDOI
P═O Moiety as an Ambidextrous Hydrogen Bond Acceptor
Elena Yu. Tupikina,Michael Bodensteiner,Peter M. Tolstoy,Gleb S. Denisov,Ilya G. Shenderovich +4 more
TL;DR: In this paper, the authors studied the hydrogen bond patterns of crystals of phosphinic, phosphonic, and phosphoric acids and their cocrystals with phosphine oxides using 31P NMR and single-crystal X-ray diffraction.
Journal ArticleDOI
Modulation of the magnetic anisotropy of octahedral cobalt(II) single-ion magnets by fine-tuning the axial coordination microenvironment
Yuewei Wu,Danian Tian,Jesús Ferrando-Soria,Joan Cano,Lei Yin,Zhongwen Ouyang,Zhenxing Wang,Shuchang Luo,Xiangyu Liu,Xiangyu Liu,Emilio Pardo +10 more
TL;DR: In this paper, two mononuclear cobalt(II) complexes, with the formulas [Co(2,6-dfba)2(bpp)2 (H2O)2]n (1) and [Co[2, 6-DFba] 2(bpe)2.2(H 2O)n (2), have been synthesized by combining CoII ions with benzoate derivatives and two homogeneous N-donor ligands.
Journal ArticleDOI
Structural Consequences of 1,4-Cyclohexanedicarboxylate Cis/Trans Isomerism in Uranyl Ion Complexes: From Molecular Species to 2D and 3D Entangled Nets.
Pierre Thuéry,Jack Harrowfield +1 more
TL;DR: With its two isomeric forms having very different shapes and its great sensitivity to the experimental conditions, 1,4-chdc2- appears to be suitable for the synthesis of uranyl ion complexes displaying a wide range of architectures.
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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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.
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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.