Reconfigurable Mechanically Interlocked Metal-Organic Nanocages: CIF Files

Crystallographic Information Framework (CIF) files for a reconfigurable Pd2L4 nanocage and its thermally triggered Pd4L8 dimer. The dataset, authored by Dongwu Wu and last updated in March 2026, includes structural data for a system demonstrating selective anion recognition and reversible allosteric behavior. The dataset is 1.7 MB in size.

Use Cases

• Analyze structural changes in nanocage dimerization based on CIF coordinate data.
• Model guest-host interactions for sulfonate anions based on described electrostatic and induced-fit mechanisms.
• Simulate allosteric cavity expansion upon ReO4- encapsulation as described in the thermodynamic analysis.

Strengths

• Includes thermodynamic parameters for monomer-dimer interconversion (ΔH = 36.6 kJ mol–1, ΔS = 105.5 J mol–1 K–1).
• Reports up to 380-fold selectivity for sulfonate anions through an induced-fit mechanism.
• Dataset is hosted on a recognized repository (figshare) with a specific license (CC-BY-NC-4.0).

Limitations

• Row count and column-level documentation are absent; field semantics must be inferred after download.
• The 1.7 MB size suggests a small dataset, potentially limiting the scope of analysis.
• Data may reflect bias inherent to the specific synthetic chemistry experiment described.

Provenance

Source

figshare

Collection Method

Experimental synthesis and characterization, as described in the associated research.

Freshness

Last updated 2026-03-18 16:06:44; freshness should be verified.