In addition to statistical tools a range of advanced features focused specifically towards structural data are provided, these include principal component analysis, cone-angle correction in hydrogen-bond analyses and the ability to deal with topological symmetry within molecular search fragments. bond lengths, angles, torsions etc) have been defined in the query. This integration enables powerful visualisation and analysis of ConQuest substructure searches where geometric parameters (e.g. Sophisticated data analysis tools within Mercury provide statistical, charting and plotting options alongside three-dimensional structural visualization and analysis. Refcode CUIMDZ01, a polymorph of a copper imidazolate framework (often called a 'ZIF' that shows the copper polyhedra and channel structure of the void space Select Polyhedral display option for any metal-organic coordination centres based on the local environment, with settings to tune the behaviour.

View Bravais, Friedel, Donnay and Harker (BFDH) theoretical crystal morphologies.

the strongest user-defined interactions in the crystal structure

Calculate intermolecular potentials and display e.g.

Perform molecule-based gas phase calculations via an interface to MOPAC.

Calculate and display voids (free space in crystal structures) based either on contact surface or solvent accessible surface.

Build and explore networks of intermolecular contacts to gainВ an understanding of the strengths and weaknesses of structures and identify the key interactions that drive crystal packing.

Generate packing diagrams, define and visualise Miller planes, and take slices through a crystal in any direction.

Mercury provides an extensive array of options to aid the investigation and analysis of crystal structures, allowing you to: Mercury offers a comprehensive range of tools for 3D structure visualization, the exploration of crystal packing and the statistical analysis of CSDВ search data.

Mercury - Crystal Structure Visualisation, Exploration and Analysis Made Easy

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