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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Utilization of a Nonemissive Triphosphine Ligand to Construct a Luminescent Gold(I)-Box That Undergoes Mechanochromic Collapse into a Helical Complex
Daniel T. Walters,Reza Babadi Aghakhanpour,Xian B. Powers,Kamran B. Ghiassi,Marilyn M. Olmstead,Alan L. Balch +5 more
TL;DR: A mechanism of the mechanochromic transformation is proposed and the structures of the blue-emitting helicate, [Au3(Triphos)2](CF3SO3)3·4(CH3C6H5)·H2O, and the green-emitted bridged-helicate,[μ-Cl{Au 3(TriPhos) 2}2](PF6)5·3CH3OH have been determined by single
Journal ArticleDOI
Coordinative Alignment in the Pores of MOFs for the Structural Determination of N-, S-, and P-Containing Organic Compounds Including Complex Chiral Molecules.
Xiaokun Pei,Hans-Beat Bürgi,Hans-Beat Bürgi,Eugene A. Kapustin,Yuzhong Liu,Omar M. Yaghi,Omar M. Yaghi +6 more
TL;DR: Crystallographic studies assisted by density functional theory (DFT) calculations indicate that the stereoselectivity of MOF-520 not exclusively comes from the steric confinement of the chiral pore environment but also from asymmetric chemical bonding of the target molecules with the framework that is able to provide sufficient energy difference between possible coordination configurations.
Journal ArticleDOI
Efficient tetracycline adsorption and photocatalytic degradation of rhodamine B by uranyl coordination polymer
TL;DR: Two mixed uranyl-cadmium malonate coordination polymers (UO2)2Cd(H-bipy)2(mal)4(H2O)2]·4 H2O 1 and [(UO 2)Cd[bipY]-mal]2 ]·H 2O 2 (H2mal = malonic acid, bipy = 4,4′-bendyridine) have been synthesized in room temperature as discussed by the authors.
Journal ArticleDOI
Preparation of cyclohexene isotopologues and stereoisotopomers from benzene
Jacob A. Smith,Katy B. Wilson,Reilly E. Sonstrom,Patrick J. Kelleher,Kevin D. Welch,Emmit K. Pert,Karl S. Westendorff,Diane A. Dickie,Xiaoping Wang,Brooks H. Pate,W. Dean Harman +10 more
TL;DR: The preparation of stereoselectively deuterated building blocks for pharmaceutical research, including a four-step conversion of benzene to cyclohexene with varying degrees of deuterium incorporation, via binding to a tungsten complex.
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Hexagonal In 2 Se 3 : A Defect Wurtzite-Type Infrared Nonlinear Optical Material with Moderate Birefringence Contributed by Unique InSe 5 Unit.
TL;DR: The balance between second harmonic generation (SHG) intensity and laser-induced damage threshold (LIDT), together with phase-matchable behavior, is the key point for exploration of novel nonlinear optical (NLO) materials.
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.