Crystallographic Data for Palladium Pincer Complexes in Catalysis

This dataset contains crystallographic information file (CIF) data for two synthesized palladium(II) pincer complexes, C1 and C2, used in catalytic C–H arylation reactions. The molecular structure of complex C2 is confirmed by single-crystal X-ray diffraction, revealing a distorted square planar geometry. The data supports mechanistic studies and DFT calculations related to a Pd(II)-Pd(IV)-Pd(II) catalytic cycle.

Use Cases

• Analyze the distorted square planar geometry of complex C2 using the provided CIF data for structural modeling.
• Validate the molecular structure of the NNN pincer ligands (NNN^mor and NNN^pic) against the crystallographic data.
• Use the CIF data as a reference for DFT calculations investigating the Pd(II)-Pd(IV)-Pd(II) catalytic mechanism.
• Compare the structural data for complexes C1 and C2 to correlate with their differing catalytic activity in aryl bromide reactions.

Strengths

• Includes single-crystal X-ray diffraction data confirming the solid-state molecular structure of complex C2.
• Characterization data from multiple techniques (FTIR, NMR, HRMS) supports the reported synthesis.
• The dataset is focused on two specific, newly synthesized Pd(II) pincer complexes with defined catalytic applications.

Limitations

• The dataset is very small (260 KB), containing data for only two synthesized complexes.
• No tabular data or sample rows are provided; the primary content is a CIF file for structural analysis.
• The catalytic performance data and comparative results are described in the accompanying article but are not provided as structured data.

Provenance

Source

Prakash N. Swami via figshare.

Collection Method

Experimental synthesis and characterization, including single-crystal X-ray diffraction, FTIR, NMR, and HRMS.

Freshness

Last updated in March 2026.