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
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Synergistic effect of sandwich polyoxometalates and copper–imidazole complexes for enhancing the peroxidase-like activity
Dong-Feng Chai,Zhuo Ma,Hong Yan,Yunfeng Qiu,Hong Liu,Huadong Guo,Guanggang Gao,Guanggang Gao +7 more
TL;DR: Two inorganic-organic hybrids based on copper(II)-imidazole complex modified sandwich-type tungstobismuthate or Tungstoantimonite have been synthesized and structurally characterized by single crystal X-ray diffraction and FTIR.
Journal ArticleDOI
Engaging the Terminal: Promoting Halogen Bonding Interactions with Uranyl Oxo Atoms
Korey P. Carter,Mark Kalaj,Robert G. Surbella,Lucas C. Ducati,Jochen Autschbach,Christopher L. Cahill +5 more
TL;DR: These results are compared with recently published analogues featuring 2,5-diiodobenzoic acid which indicate that although inclusion of a capping ligand in the uranyl first coordination sphere is important, it is the polarizability of the selected halogen atom that ultimately drives halogen bonding interactions with the Uranyl oxo atoms.
Journal ArticleDOI
Observation and control of maximal Chern numbers in a chiral topological semimetal
Niels B. M. Schröter,Samuel Stolz,Kaustuv Manna,Fernando de Juan,Maia G. Vergniory,Jonas A. Krieger,Ding Pei,Pavel Dudin,Timur K. Kim,Cephise Cacho,Barry Bradlyn,Horst Borrmann,Marcus Schmidt,Roland Widmer,Vladimir Strokov,Claudia Felser +15 more
TL;DR: In this paper, it was shown that the chiral crystal 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.
Journal ArticleDOI
Proton-Coupled-Electron Transfer Enhances the Electrocatalytic Reduction of Nitrite to NO in a Bioinspired Copper Complex
Giacomo Cioncoloni,Isolda Roger,Paul S. Wheatley,Claire Wilson,Russell E. Morris,Stephen Sproules,Mark D. Symes +6 more
TL;DR: In this paper, the role of proton-relaying units in the secondary coordination sphere of the metal can be probed for the reduction of nitrite to nitric oxide.
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Silver(I) Coordination Polymers Immobilized into Biopolymer Films for Antimicrobial Applications.
Tiago A. Fernandes,Tiago A. Fernandes,Inês F. M. Costa,Paula Jorge,Ana Catarina Sousa,Ana Catarina Sousa,Vânia André,Nuno Cerca,Alexander M. Kirillov,Alexander M. Kirillov +9 more
TL;DR: A template-mediated self-assembly synthesis, full characterization, and structural features of two new silver-based bioactive coordination polymers (CPs) and their immobilization into acrylated epoxidized soybean oil (ESOA) biopolymer films for antimicrobial applications were described in this paper.
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.
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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
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