Atoms Parameters Refinement Dialog

 

 

 

For Free atoms:

 

Label

Identification characters for atom or object.

 

Ntyp

Link to scattering data of the atom. In general, chemical symbol in upper case to access internal table.

 

X, Y, Z

Fractional atomic coordinates.

 

B

Isotropic displacement (temperature) parameter in Å2

 

Occ

Occupation number i.e. chemical occupancy × site multiplicity (can be normalised to the multiplicity of the general position of the group).

 

For Rigid Block:

 

Name

Name of the Rigid Block.

 

N. Atoms

Number of atoms in this rigid block.

 

X, Y, Z, Theta, Phi, Chi

Definition of the absolute position (X,Y,Z) and orientation (angles THETA, PHI and CHI) of the molecular orthonormal system in the crystallographic orthonormal system. These are standard EULER angles definitions. In this way, each group is entirely defined within a crystal.

 

 

For internal coordinates in each rigid block:

 

Type

Label of atom in the respectibe rigid block.

 

R

 

Theta

 

Phi

 

B

Isotropic displacement (temperature) parameter in Å2

 

Occ

Occupation number i.e. chemical occupancy × site multiplicity (can be normalised to the multiplicity of the general position of the group).

 

 

Colour notes