Nickel Complex Crystal Structure and Reaction Data

Anita Cinco's 2026 communication details the synthesis and characterization of a novel square planar nickel(II) complex. The dataset includes X-ray crystal structure coordinates, full NMR characterization data, and results from DFT calculations and control experiments. The file size is 43.3 KB, containing XYZ format data for the isolated compound.

Use Cases

• Analyze the X-ray crystal structure coordinates to determine bond lengths and angles in the square planar complex.
• Use the full NMR characterization data to verify the chemical structure of the isolated species.
• Employ the DFT calculation results to study the transition states involved in the proposed radical pathway.
• Examine the results from control experiments using 1,1-diphenylethylene as a radical scavenger to validate the reaction mechanism.

Strengths

• Includes the X-ray crystal structure of the unprecedented κ1-o-diphenyl-nickel(II) square planar complex.
• Contains full NMR characterization data for the isolated compound.
• Presents results from DFT calculations supporting the mechanistic observations.
• Reports findings from control experiments with a radical scavenger.

Limitations

• The dataset is very small at 43.3 KB, limiting its scope to a single, specific chemical reaction and compound.
• No row or column count is provided, making the data's tabular structure and volume unclear.
• The data is highly specialized for inorganic chemistry, requiring domain expertise for interpretation.

Provenance

Source

Anita Cinco via figshare

Collection Method

Experimental synthesis and characterization, including X-ray crystallography, NMR spectroscopy, and DFT calculations.

Freshness

Last updated on 2026-03-23.