Crystal structure refinement with SHELXL
Reads0
Chats0
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
More filters
Journal ArticleDOI
Catalyst-controlled doubly enantioconvergent coupling of racemic alkyl nucleophiles and electrophiles
TL;DR: A chiral nickel catalyst is reported that couples racemic electrophiles with racemic nucleophiles to form carbon-carbon bonds in doubly stereoconvergent processes, affording a single stereoisomer of the product from two stereochemical mixtures of reactants.
Journal ArticleDOI
Metal Doping of Au25(SR)18- Clusters: Insights and Hindsights.
Wenwen Fei,Sabrina Antonello,Tiziano Dainese,Alessandro Dolmella,Manu Lahtinen,Kari Rissanen,Alfonso Venzo,Flavio Maran +7 more
TL;DR: The extensive use of NMR spectroscopy and isotope effects, with the support of mass spectrometry, electrochemistry, and single crystal X-ray crystallography, led us to confirm that noble metals indeed dope the cluster at its central position, whereas no matter how the doping reaction is conducted and the nature of the ligand, the position of both Cd and Hg is always on the icosahedron shell, rather than at the central or staple position.
Journal ArticleDOI
Co(III)/Alkali-Metal(I) Heterodinuclear Catalysts for the Ring-Opening Copolymerization of CO2 and Propylene Oxide
TL;DR: A series of new catalysts are reported that comprise heterodinuclear Co(III)/M(I) macrocyclic complexes that show highly efficient production of PPC polyols, outstanding yields, quantitative carbon dioxide uptake, and high selectivity for polyol formation.
Journal ArticleDOI
Chiral Self‐Discrimination and Guest Recognition in Helicene‐Based Coordination Cages
TL;DR: A new family of [Pd2L4] coordination cages based on a chiral [6]helicene backbone is introduced that can distinguish non‐chiral guests of different lengths, as they were found to squeeze or elongate the cavity under modulation of the helical pitch of the helicenes.
Journal ArticleDOI
X-ray electron density investigation of chemical bonding in van der Waals materials
Hidetaka Kasai,Hidetaka Kasai,Kasper Tolborg,Mattia Sist,Jiawei Zhang,Venkatesha R. Hathwar,Mette Ø. Filsø,Simone Cenedese,Kunihisa Sugimoto,Jacob Overgaard,Eiji Nishibori,Bo B. Iversen +11 more
TL;DR: Electron density in TiS2 is determined by synchrotron X-ray diffraction, which reveals significant differences between experimental data and theory for interlayer van der Waals interactions.
References
More filters
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.
Journal ArticleDOI
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.
Journal ArticleDOI
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.
Journal ArticleDOI
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.