The space groups of point group C3: some corrections, some comments

Area of Science:

• Crystallography
• Materials Science
• Structural Chemistry

Background:

• The Cambridge Structural Database is a comprehensive repository of small-molecule crystal structures.
• Accurate space-group assignment is fundamental for understanding molecular and crystal structures.
• Space groups P3, P3(1), P3(2), and R3 are common trigonal and rhombohedral space groups.

Purpose of the Study:

• To survey entries in specific space groups within the Cambridge Structural Database.
• To identify potentially misassigned space groups.
• To discuss other relevant features of these space groups.

Main Methods:

• Systematic survey of the October 2001 release of the Cambridge Structural Database.
• Analysis of entries assigned to space groups P3, P3(1), P3(2), and R3.
• Evaluation of the correctness of space-group assignments.

Main Results:

• Approximately 675 entries were identified in space groups P3, P3(1), P3(2), and R3.
• Approximately 100 of these entries showed apparent errors in space-group assignment.
• Other crystallographic features of these space groups were also examined.

Conclusions:

• A significant number of entries in the surveyed space groups may have incorrect assignments.
• This highlights the need for careful verification of crystallographic data.
• Further investigation into these specific space groups is warranted.