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More space-group changes.

R E Marsh¹, F H Herbstein

¹Arthur Amos Noyes Laboratory of Chemical Physics, California Institute of Technology, Pasadena 91125.

Acta Crystallographica. Section B, Structural Science

|February 1, 1988

Summary

This study revises crystal structures for 19 compounds, improving symmetry and accuracy. Refinements in centrosymmetric space groups yielded more satisfactory results for eight compounds, enhancing crystallographic data.

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Use of software to search for higher symmetry: space group C2.

Acta crystallographica. Section B, Structural science·2001

Area of Science:

Crystallography
Materials Science

Background:

Accurate crystal structure determination is fundamental in chemistry and materials science.
Original crystallographic data may contain errors or be based on lower symmetry assumptions.

Purpose of the Study:

To re-evaluate and revise the crystal structures of 19 previously reported compounds.
To investigate the possibility of higher symmetry space groups for these compounds.
To improve the accuracy and reliability of crystallographic data.

Main Methods:

Analysis of existing crystallographic data.
Identification of potential higher symmetry space groups.
X-ray diffraction data collection and analysis.
Least-squares refinement in centrosymmetric space groups.

Main Results:

Revised space group symmetry for 19 crystalline compounds.
Four compounds exhibited changes in Laue symmetry (1 to 2/m, 2/m to mmm).
Fifteen compounds were reassigned to centrosymmetric space groups.
Least-squares refinements in centrosymmetric space groups provided more satisfactory results for eight compounds.

Conclusions:

The revised crystal structures offer a more accurate representation of the compounds.
Utilizing higher symmetry space groups can lead to improved crystallographic models.
This work highlights the importance of re-evaluating existing crystallographic data for accuracy.

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