CrystalMaker Guide: Building a New Structure

Entering Crystallographic Data

You can build a new structure in one of two ways:-

1. By importing data in a text file. The file can be in one of a number of file formats (e.g., Crystallographic Information File - CIF; Inorganic Structures Database - ICSD; SHELX; STRUPLO; CSSR; etc.) Not available for the demonstration version.
2. By typing data into the Edit Crystal Dialog (select the File > New Crystal command to display the dialog)

CrystalMaker's Crystal Editor

The Edit Crystal dialog lets you define the important crystallographic parameters:-

1. Spacegroup symmetry
2. Lattice parameters
3. Fractional coordinates of atoms in the asymmetric unit

(You can also define atomic colours and radii and request specific bonds, from the editor.)

Spacegroup Symmetry can be typed directly into the spacegroup field. Alternatively, if you click the "Assist" button, you can define a spacegroup using popup menus (crystal system, lattice type, relevant spacegroups). If you want more flexibility, click the "Options"button to display a more advanced dialog: you can enter symmetry operators (general equivalent positions) and request an origin offset.

Building a Molecule

CrystalMaker gives you the option of working with non-periodic objects, i.e., molecules, as an alternative to using crystals. You can build a new molecule in one of two ways:-

1. By importing data in a text file. The file can be in one of a number of file formats (e.g., Cambridge Structures Database - FDAT; Brookhaven Protein Databank - PDB; MacMolecule 1.x; etc.) Not available for the demonstration version.
2. By typing data into the Edit Molecule Dialog (select the File > New Molecule command to display the dialog)

Interactive Molecule Building

You can easily edit a pre-existing structure using the Arrow Tool . You can select individual atoms, or groups of atoms, delete them, duplicate them (option-drag, or Edit > Duplicate Selection) and/or move them. You can also detach a group of bonded atoms from the rest of the structure (Edit > Detach Selection).

You can use the Add/Delete Bonds Tool to generate bonds betwen atoms - or to remove a pre-existing bond. With this tool selected, click on a pair of atoms: if they are currently bonded then the bond will be deleted; otherwise, a new bond will be created between them. (To create similar bonds throughout the structure, hold down the shift key as you click on the second atom.)

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