Journal ArticleDOI
WinGX suite for small-molecule single-crystal crystallography
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The category Computer Program Abstracts provides a rapid means of communicating up-to-date information concerning both new programs or systems and signi®cant updates to existing ones.Abstract:
The category Computer Program Abstracts provides a rapid means of communicating up-to-date information concerning both new programs or systems and signi®cant updates to existing ones. Following normal submission, a Computer Program Abstract will be reviewed by one or two members of the IUCr Commission on Crystallographic Computing. It should not exceed 500 words in length and should follow the standard format given on page 189 of the June 1985 issue of the Journal [J. Appl. Cryst. (1985). 18, 189± 190] and on the World Wide Web at http://www.iucr. org/journals/jac/software/. Lists of software presented and/or reviewed in the Journal of Applied Crystallography are available on the World Wide Web at the above address, together with information about the availability of the software where this is known.read more
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WinGX and ORTEP for Windows: an update
TL;DR: The WinGX suite provides a complete set of programs for the treatment of small-molecule single-crystal diffraction data, from data reduction and processing, structure solution, model refinement and visualization, and metric analysis of molecular geometry and crystal packing, to final report preparation in the form of a CIF.
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Semiconducting tin and lead iodide perovskites with organic cations: phase transitions, high mobilities, and near-infrared photoluminescent properties.
TL;DR: It is found that the chemical and physical properties of these materials strongly depend on the preparation method, and the properties of the title hybrid materials with those of the "all-inorganic" CsSnI3 and CsPbI3 prepared using identical synthetic methods.
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VESTA: a three-dimensional visualization system for electronic and structural analysis
Koichi Momma,Fujio Izumi +1 more
TL;DR: VESTA as mentioned in this paper is a cross-platform program for visualizing both structural and volumetric data in multiple windows with tabs, including isosurfaces, bird's-eye views and two-dimensional maps.
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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.
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CRYSTALS version 12: software for guided crystal structure analysis
TL;DR: CRYSTALS as mentioned in this paper contains a modern crystallographic human-interface design, and novel strategies incorporating chemical knowledge and sensible crystallographic guidance into crystal structure analysis software, which can still only be achieved under very favourable conditions.
References
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Journal ArticleDOI
ORTEP-3 for Windows - a version of ORTEP-III with a Graphical User Interface (GUI)
TL;DR: L Lists of software presented and~or reviewed in the Journal of Applied Crystallography are available on the World Wide Web at the above address, together with information about the availability of the software where this is known.
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.
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An empirical correction for absorption anisotropy
TL;DR: A least-squares procedure is described for modeling an empirical transmission surface as sampled by multiple symmetry-equivalent and/or azimuth rotation-equ equivalent intensity measurements.
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Completion and refinement of crystal structures with SIR92
TL;DR: In this paper, an automatic procedure for recovering a complete crystal structure after a direct phasing process is described, which consists mainly of a Fourier recycling method that can be implemented in any direct-methods package.
Journal ArticleDOI
An empirical method for correcting diffractometer data for absorption effects
N. Walker,David I. Stuart +1 more
TL;DR: In this article, a Fourier series in the polar angles of the incident and diffracted beam paths is used to model an absorption surface for the difference between the observed and calculated structure factors.