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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Efficient Capture of Perrhenate and Pertechnetate by a Mesoporous Zr Metal–Organic Framework and Examination of Anion Binding Motifs
Riki J. Drout,Ken-ichi Otake,Ashlee J. Howarth,Ashlee J. Howarth,Timur Islamoglu,Lin Zhu,Chengliang Xiao,Shuao Wang,Omar K. Farha +8 more
TL;DR: In this article, the authors evaluated the ability of the chemically and thermally robust Zr6-based metalorganic framework (MOF), NU-1000, to capture perrhenate (ReO4−), a pertechnetate simulant, and per Technetate.
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Intriguing role of water in protein-ligand binding studied by neutron crystallography on trypsin complexes.
J. Schiebel,Roberto Gaspari,Tobias Wulsdorf,K. Ngo,Christian Sohn,Tobias E. Schrader,Andrea Cavalli,Andreas Ostermann,Andreas Heine,Gerhard Klebe +9 more
TL;DR: High resolution X-ray and neutron diffraction structures of uncomplexed and inhibitor bound trypsin are presented that provide insights into the geometry of H-bonds in the active site of the enzyme and molecular dynamics simulations reveal the kinetics of ligand binding induced desolvation.
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Optically Modulated Ultra-Broad-Band Warm White Emission in Mn2+-Doped (C6H18N2O2)PbBr4 Hybrid Metal Halide Phosphor
Guojun Zhou,Xingxing Jiang,Maxim S. Molokeev,Zheshuai Lin,Jing Zhao,Jing Wang,Zhiguo Xia,Zhiguo Xia +7 more
TL;DR: In this article, a single-component phosphor for white light-emitting diodes (WLEDs) was proposed, where the full-spectrum white light still r...
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Magnetic Order and Symmetry in the 2D Semiconductor CrSBr.
Kihong Lee,Avalon H. Dismukes,Evan J. Telford,Ren A Wiscons,Jue Wang,Xiaodong Xu,Colin Nuckolls,Cory Dean,Xavier Roy,Xiaoyang Zhu +9 more
TL;DR: CrSBr is established as an exciting 2D magnetic semiconductor and the SHG probe of magnetic symmetry to the monolayer limit is extended, opening the door to exploring the applications of magnetic-electronic coupling and the magnetic toroidal moment.
Journal ArticleDOI
Observation and control of maximal Chern numbers in a chiral topological semimetal
Niels B. M. Schröter,Samuel Stolz,Samuel Stolz,Kaustuv Manna,Fernando de Juan,Fernando de Juan,Maia G. Vergniory,Maia G. Vergniory,Jonas A. Krieger,Jonas A. Krieger,Ding Pei,Thorsten Schmitt,Pavel Dudin,Timur K. Kim,Cephise Cacho,Barry Bradlyn,Horst Borrmann,Marcus Schmidt,Roland Widmer,Vladimir N. Strocov,Claudia Felser +20 more
TL;DR: It is shown that the chiral crystal palladium gallium (PdGa) displays multifold band crossings, which are connected by exactly four surface Fermi arcs, thus proving that they carry the maximal Chern number magnitude of 4.
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.