LAYER - A computer program for the graphic display of intensity data as simulated precession photographs

LAYER is a 32-bit Microsoft Windows-based program that reads intensity data in SHELX type 4 format and displays any level of the reciprocal-lattice net. The program is primarily intended for instructive purposes, but may also prove useful as a visual complement to statistically based numeric analysis of diffraction data for space-group determination. © International Union of Crystallography Printed in Great Britain - all rights reserved.</p

X-Seed 4: Updates to a program for small-molecule supramolecular crystallography

X-Seed is a native Microsoft Windows program with three primary functions: (i) to serve as a graphical user interface to the SHELX suite of programs, (ii) to facilitate exploration of crystal packing and intermolecular interactions, and (iii) to generate high-quality molecular graphics artwork suitable for publication and presentation. Development of X-Seed Version 1.0 began in 1998, when point-and-click crystallographic software was still limited in scope and power. Considerable enhancements have been implemented within X-Seed over the past two decades. Of particular importance are support for the SHELX2019 programs (SHELXS, SHELXD, SHELXT and SHELXL) for structure solution and refinement, and MSRoll for rendering void spaces in crystal structures. The current version (i.e. Version 4) of X-Seed has a new interface designed to be more interactive and user friendly, and the software can be downloaded and used free of charge. © 2020.</p

Crystallographic studies of gas sorption in metal-organic framework's

In situ structural analyses of gas-loaded crystals represent a rapidly growing field of study both in the home laboratory and at large central facilities, offering unique insights into the location of binding sites, the nature of the host guest interactions and the effects of gas loading on the host frameworks. © 2014 International Union of Crystallography.</p

Single crystal to single crystal transformations

[No abstract available]</p

Ewaldsphere: An interactive approach to teaching the ewald sphere construction

EwaldSphere is a Microsoft Windows computer program that superimposes the Ewald sphere construction onto a small-molecule single-crystal X-ray diffractometer. The main objective of the software is to facilitate teaching of the Ewald sphere construction by depicting our classical description of the X-ray diffraction process as a three-dimensional model that can be explored interactively. Several features of the program are also useful for introducing students to the operation of a diffractometer. EwaldSphere creates a virtual reciprocal lattice based on user-defined unit-cell parameters. The Ewald sphere construction is then rendered visible, and the user can explore the effects of changing various diffractometer parameters (e.g. X-ray wavelength and intensity, goniometer angles, and detector distance) on the resulting diffraction pattern as captured by a virtual area detector. Additional digital resources are provided, including a simple but comprehensive program manual, a PowerPoint presentation that introduces the essential concepts, and an Excel file to facilitate calculation of lattice dhk spacings (required for the presentation). The program and accompanying resources are provided free of charge, and there are no restrictions on their use. © 2018 International Union of Crystallography.</p

Organic cage crystals: Supramolecular joinery

[No abstract available]</p

Crystal porosity and the burden of proof

The study of porosity in the context of crystal engineering is rapidly growing in intensity. However, claims of porosity are often highly subjective and use of the term "porous" is susceptible to abuse. This contribution discusses some of the criteria to be considered when stating that a particular crystal structure is porous. © The Royal Society of Chemistry 2006.</p

X-seed - A software tool for supramolecular crystallography

X-Seed is a software tool for X-ray crystallographers and runs under any of the 32-bit Microsoft Windows operating systems including 95, 98, Millennium Edition, 2000 and XP. Many of its features are tailored to meet the needs of scientists interested in solid-state supramolecular chemistry. The two primary functions of the software are (i) to serve as a graphical interface to the SHELX-97 program suite, and (ii) to produce high-quality molecular graphics images. In addition to these features, many other useful functions are also implemented in order to facilitate the process of crystal structure solution, refinement, analysis and presentation. © 2003 Elsevier Science Ltd. All rights reserved.</p

An introduction to the virtual issue on Coordination polymers

[No abstract available]</p

SECTION - A computer program for the graphic display of cross sections through a unit cell

SECTION is a 32-bit Microsoft Windows-based program that displays cross-sectional slices through a packed crystal structure. Unit-cell dimensions as well as the unique atomic positions and symmetry operations are read from SHELX instruction files. © 1999 International Union of Crystallography Printed in Great Britain - all rights reserved.</p