ZEJQIS: Platinum(II) Pivaloylthiourea Complex Crystal Structures

ZEJQIS contains metadata for an experimental crystal structure determination of three platinum(II) complexes with asymmetrically substituted pivaloylthiourea ligands. The dataset is linked to a 2022 research article in Polyhedron, detailing synthesis, characterization by NMR and X-ray diffraction, and DFT analysis of configurational isomers. It provides structural data for studying coordination modes and isomerism in metal-organic compounds.

Use Cases

• Validating DFT-calculated isomer energies against experimental crystal structures.
• Analyzing bidentate coordination geometry from single-crystal X-ray diffraction data.
• Studying configurational E,Z isomerism using NMR spectroscopic references.
• Comparing the stability of cis-PtL1-3 complexes with different N-substituents.

Strengths

• Data is directly linked to a peer-reviewed publication in Polyhedron (Volume 226, 2022).
• Structures are characterized by multiple methods: single-crystal X-ray diffraction, 1H and 195Pt NMR, and DFT analysis.
• Published under a permissive CC-BY-4.0 license, allowing reuse with attribution.

Limitations

• The dataset's size, row count, and specific column schema are not provided in the available metadata.
• The primary data appears to be hosted externally at the Cambridge Crystallographic Data Centre (CCDC), making direct access dependent on that platform.
• The 'last updated' date of 2026-03-24 is a future date, indicating a potential metadata error or placeholder value.

Provenance

Source

Anton S Lopis; linked to research by Nkabyo et al. published in Polyhedron.

Collection Method

Experimental synthesis, followed by characterization via NMR, single-crystal X-ray diffraction, and computational DFT analysis.

Freshness

2026-03-24 (Note: This is a future date, which may be a metadata error.)