|
|
|
|
![]() ![]() ![]()
|
13.1.3 Spreadsheet Display of Atoms and Their Properties
- Either click on the More Info button (bottom centre of the main Mercury window) and then select Atom List... from the resulting menu; or hit Display in the top-level menu, followed by More Information and then Atom List...
- The resulting spreadsheet will list all atoms for the currently selected structure (i.e. the one selected from the Current structure drop-down list), including those that are hidden (e.g. hydrogens, even if the Show hydrogens box is turned off).
- The data items displayed can be altered by using the Customise button (see Section 13.2). Available data items include:
- The atom number (basically arbitrary, depending on the order in which atoms were loaded into the display area).
- The atom label. Symmetry-equivalent atoms will usually have the same label.
- The atom's elemental symbol and atomic number.
- The formal charge associated with the atom (this can sometimes be rather arbitrary, e.g. in delocalised systems).
- The Sybyl atom type of the atom (see Sybyl Atom Type).
- The fractional (see Fractional Coordinates) and orthogonal coordinates (see Orthogonal Coordinates) of the atom.
- The symmetry operation used to generate the atom; and the "base atom" from which it was generated (i.e. its symmetry-equivalent atom in the asymmetric unit of the crystal structure (see Asymmetric Unit).
- The current display status of the atom, i.e. whether or not it is hidden and, if not, its display style.
- Various ADP properties (see Atomic Displacement Parameters (ADPs)), such as ADP type i.e. isotropic or anisotropic, Uij values and Uequiv values.
- Rows in the spreadsheet can be selected (this selects the corresponding atoms in the 3D window) and reordered (see Section 13.3) and may be written out to a file (see Section 13.4).
![]() ![]() ![]()
|
Cambridge Crystallographic Data Centre Web: http://www.ccdc.cam.ac.uk Support Email: support@ccdc.cam.ac.uk Support Phone: +44 1223 336022 |