Journal ArticleDOI
OLEX2: a complete structure solution, refinement and analysis program
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TLDR
OLEX2 seamlessly links all aspects of the structure solution, refinement and publication process and presents them in a single workflow-driven package, with the ultimate goal of producing an application which will be useful to both chemists and crystallographers.Abstract:
New software, OLEX2, has been developed for the determination, visualization and analysis of molecular crystal structures. The software has a portable mouse-driven workflow-oriented and fully comprehensive graphical user interface for structure solution, refinement and report generation, as well as novel tools for structure analysis. OLEX2 seamlessly links all aspects of the structure solution, refinement and publication process and presents them in a single workflow-driven package, with the ultimate goal of producing an application which will be useful to both chemists and crystallographers.read more
Citations
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The Cambridge Structural Database
TL;DR: The creation, maintenance, information content and availability of the Cambridge Structural Database (CSD), the world’s repository of small molecule crystal structures, are described.
Journal ArticleDOI
PLATON SQUEEZE: a tool for the calculation of the disordered solvent contribution to the calculated structure factors
TL;DR: The SQUEEZE method is documents as an alternative means of addressing the solvent disorder issue and conveniently interfaces with the 2014 version of the least-squares refinement program SHELXL, and many twinned structures containing disordered solvents are now also treatable by SQUEEze.
Journal ArticleDOI
ShelXle: a Qt graphical user interface for SHELXL
TL;DR: ShelXle is a user-friendly graphical user interface forSHELXL that combines an editor with syntax highlighting for SHELXL-associated files with an interactive graphical display for visualization of a three-dimensional structure.
Journal ArticleDOI
Magnetic hysteresis up to 80 kelvin in a dysprosium metallocene single-molecule magnet
Fu-Sheng Guo,Benjamin M. Day,Benjamin M. Day,Yan-Cong Chen,Ming-Liang Tong,Akseli Mansikkamäki,Richard A. Layfield +6 more
TL;DR: A dysprosium compound is reported that manifests magnetic hysteresis at temperatures up to 80 kelvin, which overcomes an essential barrier toward the development of nanomagnet devices that function at practical temperatures.
Journal ArticleDOI
DIALS: implementation and evaluation of a new integration package
Graeme Winter,David G. Waterman,James M. Parkhurst,Aaron S. Brewster,Richard J. Gildea,Markus Gerstel,Luis Fuentes-Montero,Melanie Vollmar,Tara Michels-Clark,Iris D. Young,Nicholas K. Sauter,Gwyndaf Evans +11 more
TL;DR: A new X-ray diffraction data-analysis package is presented with a description of the algorithms and examples of its application to biological and chemical crystallography.
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.
Journal ArticleDOI
SIR97: a new tool for crystal structure determination and refinement
Angela Altomare,Maria Cristina Burla,Mercedes Camalli,Giovanni Luca Cascarano,Carmelo Giacovazzo,Antonietta Guagliardi,Anna Moliterni,Giampiero Polidori,Riccardo Spagna +8 more
TL;DR: SIR97 is the integration of two programs, SIR92 and CAOS, the first devoted to the solution of crystal structures by direct methods, the second to refinement via least-squares–Fourier procedures.
Journal ArticleDOI
The crystallographic information file (CIF) : a new standard archive file for crystallography
TL;DR: The specification of a new standard Crystallographic Information File (CIF) is described, based on the Self-Defining Text Archive and Retrieval (STAR) procedure, and the CIF Core Dictionary is presented in full.
Journal ArticleDOI
On the orthogonal transformation used for structural comparisons
TL;DR: In this article, a constrained least-squares procedure is used to find a rotation matrix that minimizes or maximizes the sum of the squared distances between corresponding atoms for two structures.
Journal ArticleDOI
The charge flipping algorithm
G. Oszlányi,András Sütő +1 more
TL;DR: The paper describes and compares new variants of the iteration scheme, helps to identify and improve solutions, discusses the required data and the use of known information, and tries to foretell the future of such an alternative among well established direct methods.