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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Recurrent π–π stacking motifs in three new 4,5-dihydropyrazolyl–thiazole–coumarin hybrids: X-ray characterization, Hirshfeld surface analysis and DFT calculations
Murtaza Madni,Muhammad Naeem Ahmed,Muhammad Hafeez,Muhammad Ashfaq,Muhammad Nawaz Tahir,Diego M. Gil,Bartomeu Galmés,Shahid Hameed,Antonio Frontera +8 more
TL;DR: In this paper, the synthesis and X-ray characterization of three new 4,5-dihydropyrazolylthiazole-coumarin hybrids (1,3) are reported.
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Nickel phosphonate MOF as efficient water splitting photocatalyst
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TL;DR: In this article, a microporous two-dimensional Ni-based phosphonate metal-organic framework (MOF) has been successfully synthesized by a simple and green hydrothermal method and fully characterized using a combination of experimental and computational techniques.
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Bromo- and Polybromoantimonates(V): Structural and Theoretical Studies of Hybrid Halogen-Rich Halometalate Frameworks.
Sergey A. Adonin,Mikhail A. Bondarenko,Pavel A. Abramov,Alexander S. Novikov,Pavel E. Plyusnin,Maxim N. Sokolov,Vladimir P. Fedin +6 more
TL;DR: Cation-dependent reactions result in the formation of bromide/polybromide complexes with zero-, one-, two-, or three-dimensional supramolecular frameworks and different Br/Sb ratios (up to 11).
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Designing Sulfide Borate as a Novel Type of Second-Order Nonlinear-Optical Material.
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Selective arc-discharge synthesis of Dy2S-clusterfullerenes and their isomer-dependent single molecule magnetism
Chia-Hsiang Chen,Denis S. Krylov,Stanislav M. Avdoshenko,Fupin Liu,Lukas Spree,Ravi Yadav,Antonis Alvertis,Liviu Hozoi,Konstantin Nenkov,Aram Kostanyan,Thomas Greber,Anja U. B. Wolter,Alexey A. Popov +12 more
TL;DR: Dy-sulfide clusterfullerene single molecule magnets are synthesized selectively, and their relaxation of magnetization is thoroughly studied by DC and AC-magnetometry.
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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