Diamond Version 5 User Manual: Editing structural data

Bibliographic data

Read in this article:
- About data fields used as bibliographic data,
- How to edit bibliographic data.

Previous article: Entering a new structure
Next article: Symmetry and cell parameters

Data fields used as bibliographic data

Diamond treats bibliographic data as simple text. None of the bibliographic data is mandatory for the structure picture. They are used to store additional data about a crystal structure publication or comments from the author. Bibliographic data appear in the data sheet and can be added as text strings into the structure picture.

Diamond uses the following data fields:

·       Structural formula,

·       analytical formula,

·       trivial (common) nameref_nametrivial,

·       systematic (IUPAC) name,

·       structure type,

·       mineral name,

·       source of compound or origin of the mineral,

·       measured formula weight,

·       measured density,

·       melting point,

·       resdiual factors R_all and R_obs,

·       number of formula units per cell (Z),

·       title of publication or some other assigned title,

·       name(s) of the author(s),

·       ASTM Journal Coden, publication year, volume, first and last page,

·       Chemical Abstracts code,

·       origin (crystallographic database),

·       database-specific reference code,

·       recording date and latest update (database),

·       creation method,

·       database-specific remarks,

·       comments.

Editing bibliographic data

To edit bibliographic data, choose the Bibliographic data command from the Structure menu. This opens the corresponding dialog, which uses multiple pages (tabs) for the different categories of bibliographic data:
- Publication,
- Compound: formula, name, and other data describing the compound,
- Crystal data: data from measurement of the crystal data,
- Origin: the (database) origin,
- Comments.

Superscripts and subscripts in the title or in the name fields are coded by enclosing carets (^ - for superscripts) and tildes (˜ - for subscripts) analogous to the CIF conventions. Therefore the string H˜2˜O appears as H₂O in the data sheet whereas Fe^2+^ appears as Fe²⁺.

Do not use special characters when coding the formulas, because digits are automatically interpreted as indices. Try to reproduce the compound structure in the formula by using suitable parentheses.

Previous article: Entering a new structure
Next article: Symmetry and cell parameters