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
Blue-to-Green Emitting Neutral Ir(III) Complexes Bearing Pentafluorosulfanyl Groups: A Combined Experimental and Theoretical Study
Amlan K. Pal,Adam Francis Henwood,David B. Cordes,Alexandra M. Z. Slawin,Ifor D. W. Samuel,Eli Zysman-Colman +5 more
TL;DR: Theoretical and experimental observations point toward excited states that are principally ligand centered (3LC) in nature, but with a minor metal-to-ligand charge-transfer (3MLCT) transition component, as a function of the regiochemistry of the pentafluorosulfanyl group.
Journal ArticleDOI
Inclusion crystals as vapochromic chemosensors: fabrication of a mini-sensor array for discrimination of small aromatic molecules based on side-chain engineering of naphthalenediimide derivatives
Toshikazu Ono,Yoshifumi Tsukiyama,Sou Hatanaka,Yuma Sakatsume,Tomoki Ogoshi,Tomoki Ogoshi,Yoshio Hisaeda +6 more
TL;DR: In this article, a set of naphthalene diimide (NDI) derivatives with various bulky groups was investigated for chromogenic and fluorogenic detection of small aromatic molecules in the vapor phase.
Journal ArticleDOI
Si10Cu6N4 Cage Hexacoppersilsesquioxanes Containing N Ligands: Synthesis, Structure, and High Catalytic Activity in Peroxide Oxidations.
Alena N. Kulakova,Alexey N. Bilyachenko,Mikhail M. Levitsky,Victor N. Khrustalev,Alexander A. Korlyukov,Yan V. Zubavichus,Pavel V. Dorovatovskii,Frédéric Lamaty,Xavier Bantreil,Benoît Villemejeanne,Jean Martinez,Lidia S. Shul’pina,Elena S. Shubina,Evgeniy I. Gutsul,Igor A. Mikhailov,Nikolay S. Ikonnikov,Ul’yana S. Tsareva,Georgiy B. Shul'pin +17 more
TL;DR: The synthesis, composition, and catalytic properties of a new family of hexanuclear Cu(II)-based phenylsilsesquioxanes are described and it is shown that compounds 1, 10, and 15 are very efficient homogeneous catalysts in the oxidation of alkanes and alcohols with peroxides.
Journal ArticleDOI
Uranyl Ion Complexes with 1,1'-Biphenyl-2,2',6,6'-tetracarboxylic Acid: Structural and Spectroscopic Studies of One- to Three-Dimensional Assemblies.
Pierre Thuéry,Jack Harrowfield +1 more
TL;DR: Six complexes were reacted with uranyl nitrate, either alone or in the presence of additional metal cations under (solvo)-hydrothermal conditions, giving six complexes which were characterized by their crystal structure and, in all but one case, their emission spectrum in the solid state.
Journal ArticleDOI
Materializing rival ground states in the barlowite family of kagome magnets: quantum spin liquid, spin ordered, and valence bond crystal states
Rebecca W. Smaha,Rebecca W. Smaha,He Wei,He Wei,Jack Mingde Jiang,Jack Mingde Jiang,Jiajia Wen,Yi-Fan Jiang,John P. Sheckelton,Charles J. Titus,SuYin Grass Wang,Yu-Sheng Chen,Simon J. Teat,Adam A. Aczel,Adam A. Aczel,Yang Zhao,Yang Zhao,Guangyong Xu,Jeffrey W. Lynn,Hong-Chen Jiang,Young S. Lee,Young S. Lee +21 more
TL;DR: In this article, the spin-bodied kagome antiferromagnet is considered an ideal host for a quantum spin liquid (QSL) ground state, and when the bonds of the KGome lattice are modulated with a periodic pattern, new quantum ground states emerge.
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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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.