Ex-MC and I-Ex-MC: Reconfigurable Metal-Organic Nanocage Structures

Crystallographic Information Framework (CIF) files for a reconfigurable Pd2L4 nanocage and its mechanically interlocked Pd4L8 dimer. The dataset, created by Dongwu Wu and last updated in March 2026, documents structures designed for adaptive guest recognition and allosteric regulation. It includes thermodynamic parameters for the reversible monomer-dimer interconversion.

Use Cases

• Analyze structural changes in nanocages based on the described monomer-dimer interconversion.
• Model guest-host interactions based on the described selectivity for sulfonate anions.
• Study allosteric effects based on the described cavity expansion upon ReO4- encapsulation.
• Simulate stimuli-responsive behavior based on the described temperature and acid/base triggered reversibility.

Strengths

• Includes specific thermodynamic parameters (ΔH = 36.6 kJ mol–1, ΔS = 105.5 J mol–1 K–1) for the interconversion process.
• Documents a fully reversible, stimuli-responsive system as described in the source publication.
• Data is provided in the standardized CIF format for structural analysis.

Limitations

• Row count and column-level documentation are absent; field semantics must be inferred after download.
• The dataset is small (1.9 MB), which may limit the scope of computational analysis.
• Data may reflect the specific experimental bias inherent to the single-source figshare upload.

Provenance

Source

figshare

Collection Method

Experimental synthesis and characterization data from a published study.

Freshness

Last updated 2026-03-18 16:06:41