Volume 2 Chapter 7 Numeric Sub-menu *CODEN

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*COORDINATES

Function

*COORDINATES is used to test for entries having a specified number or range of numbers of atomic coordinates.

CSD Contents

The atomic coordinates of a structure can be divided into 2 groups :

ATOM:
coordinates of the atoms of the crystallographic asymmetric unit
SATOM:
coordinates of atoms symmetry-related and bonded to ATOM

The number of ATOM records + SATOM records is searched using *COORDINATES.

Graphics QUEST3D Procedure

Select *COORDINATES from the NUMERIC sub-menu and respond to the standard numeric prompts.

Basic QUEST Procedure

Ex.

T1 *COOR 1-10

This test registers hits for all entries having 1-10 ATOM+SATOM records.

Such a test might be used if you wish to survey only very small molecule structures.

Related Bit Screens

Relevant database screens are:

153 ATOM is present
154 ATOM and SATOM are present
 56 ATOM is present and also esd's of atomic coordinates

Ex.

SCRE 153

This query screen registers hits for all entries having ATOM coordinates.

This screen is essential if you wish to calculate geometrical parameters or display the crystal structure.

An equivalent test would be: T1 *COOR .GT. 0

Note that the inclusion of ATOM esd's in the CSD was initiated post-1983.

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Volume 2 Chapter 7 Numeric Sub-menu *DENC *DENM AND *DENX.