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Ionic Crystal Structures

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Estimation of Urinary Nanocrystals in Humans using Calcium Fluorophore Labeling and Nanoparticle Tracking Analysis

Estimation of Urinary Nanocrystals in Humans using Calcium Fluorophore Labeling and Nanoparticle Tracking Analysis

Published on: February 9, 2021

Pathological crystal structures.

Kenneth N Raymond¹, Gregory S Girolami²

¹Department of Chemistry, University of California, Berkeley, California 94720, USA.

Acta Crystallographica. Section C, Structural Chemistry

|August 23, 2023

Summary

This summary is machine-generated.

Interpreting crystal structure analysis requires both crystallography and chemistry knowledge, as software alone cannot detect all errors. Recognizing common mistakes in published structures is crucial for accurate scientific data.

Keywords:

atom misassignments checkCIF crystallographic errors disordered guest molecules incorrect cell size incorrect modeling incorrect space group

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Area of Science:

Crystallography
Chemical Analysis
Structural Chemistry

Background:

Crystal structure analysis technology has advanced significantly.
Human interpretation remains critical in analyzing crystallographic data.
Current software tools can identify some errors, but not all.

Purpose of the Study:

To highlight common errors in published crystal structure analyses.
To emphasize the necessity of combining crystallographic and chemical knowledge for error detection.
To educate researchers on identifying potentially flawed structural data.

Main Methods:

Review and categorization of errors from published crystallographic literature.
Analysis of specific examples illustrating common pitfalls.
Discussion of lessons learned from erroneous crystal structure determinations.

Main Results:

Identified categories of errors include incorrect chemistry, atom misassignment, and improper space group or unit-cell selection.
Demonstrated that errors persist despite technological advancements in crystallography.
Highlighted specific case studies of 'pathological structures'.

Conclusions:

Crystal structures should not be assumed infallible; critical evaluation is necessary.
A combined understanding of crystallography and chemistry is essential for robust data interpretation.
Awareness of common error types aids in detecting and preventing flawed structural analyses.