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Diamond Version 5 User Manual: Display of structure picture

Color differentiation

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Normally the created atoms use the colors of their associated atom types or the colors that you have changed later. Instead, you can use other colors to differentiate for several properties, such as formal oxidation numbers, symmetry operations, etc.

 


What to Differentiate For

Normally the created atoms use the colors of their associated atom types or the colors that you have changed later. Instead, you can use other colors to differentiate for several properties.

To change the color differentiation, choose the Color differentiation command from the Display menu, and select one of the following criteria (or choose the normal differentiation "Standard"):

Charges/Oxidation numbers

The colors are differentiated for (formal) oxidation states or charges. There are 13 states for the oxidation numbers -4 through +8. The charge or (formal) oxidation number is rounded to an integer.

Site occupation factors

The colors are differentiated for site occupation factors. There are 10 ranges (0.0 .. 0.1; 0.1 .. 0.2; .....; 0.9 .. 1.0) plus the differentiation for 1.0.

Symmetry operations

The number of the symmetry operation (1 through a maximum of 48, depending on the current space group) is used to differentiate.

Bravais translations

The number of the Bravais translation (1 through a maximum of 4, depending on the centering of the current space group) is used to differentiate.

Cell translations

The atoms of a cell or a cell range can be emphasized.

Wyckoff positions The colors are differentiated for the Wyckoff positions (Wyckoff letter a through z or alpha).

Color Differentiation example

Example: Packing diagram of Bis(triphenylphosphineiminium) 15-carbonylpentaosmium carbide iodide with color differentiation for symmetry operations.

References:

Name
Bis(triphenylphosphineiminium) 15-carbonylpentaosmium carbide iodide
Formula
(((C6 H5)3 P)2 N) (OS5 C (C O)15 I)
Author(s)
Jackson P F, Johnson B F G, Lewis J, Nicholls J N, McPartlin M, Nelson W J H
Title
Synthesis of the Carbido Anion (Os5 C (C O)15 I)and the X-Ray Crystal Structures of Os5 C (C O)15 and Ph3 P)2 N) (Os5 C (C O)15 I)
Journal
JCCCA 1980 (1980), pp. 564 - 566
Space group                                         P 1 21/n 1 (no. 14)
Z                                                             4

To change the colors for the formal oxidation numbers, symmetry operations, etc., push the corresponding button in the Edit colors group, which opens the Color Settings dialog. Select the formal oxidation number, symmetry matrix, etc. and assign it a color from the color select box.

It is recommended to display a legend of oxidation numbers, symmetry matrices, etc.

 


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Next article: Anti-aliasing