Heterometallic Pyrazolate Bridge Complexes: Crystallographic Data for 5 Compounds

A series of five heterometallic binuclear and trinuclear 1,10-phenanthroline-based complexes synthesized and characterized by Marina A. Uvarova. The dataset includes CIF files containing X-ray diffraction data for complexes with palladium coordinated to copper, cobalt, or zinc, with nonbinding Pd···M distances ranging from 3.213–3.468 Å. The data was last updated on May 1, 2026.

Use Cases

• Modeling metal-metal distances and coordination geometries based on the reported Pd···M distances and square-planar/tetrahedral environments.
• Training models to predict molecular stability or properties from crystallographic data for heterometallic assemblies.
• Benchmarking computational chemistry methods against experimental structural data for pyrazolate-bridged complexes.

Strengths

• Includes data for five distinct heterometallic complexes with varying metal centers (Cu, Co, Zn) and ligands.
• Structures were characterized by multiple techniques, including X-ray diffraction, FT-IR, ESI-Mass Spectrometry, NMR, and elemental analysis.
• Specific structural parameters are provided, such as nonbinding Pd···M distances ranging from 3.213–3.468 Å.

Limitations

• Row count is unknown, which may limit suitability assessment.
• Column-level documentation is absent; field semantics must be inferred after download.
• The dataset is very small at 776.7 KB, indicating limited scope.

Provenance

Source

figshare

Collection Method

Synthetic chemistry and experimental characterization via X-ray diffraction and spectroscopy.

Time Range

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Freshness

Last updated 2026-05-01 12:04:42; freshness should be verified.

Geography

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