Reconfigurable Mechanically Interlocked Metal-Organic Nanocages: CIF Files

Reconfigurable Pd2L4 nanocage (Ex-MC) and Pd4L8 dimer (I-Ex-MC) data published by Dongpu Wu in March 2026. The dataset includes CIF files detailing structures for adaptive guest recognition and allosteric regulation. It is a 7.9 MB dataset available under a CC-BY-NC-4.0 license.

Use Cases

• Modeling adaptive molecular recognition based on the described induced-fit mechanism for sulfonate anions.
• Simulating allosteric regulation in synthetic nanostructures based on the described cavity expansion/compression behavior.
• Analyzing thermodynamic parameters for reversible monomer-dimer interconversion based on the provided ΔH and ΔS values.
• Designing selective sensing or molecular separation systems based on the described electrostatic interaction and triphenylamine scaffold features.

Strengths

• Includes specific thermodynamic parameters (ΔH = 36.6 kJ mol–1, ΔS = 105.5 J mol–1 K–1) for monomer-dimer interconversion.
• Describes a measurable selectivity factor (up to 380-fold) for sulfonate anions.
• File size is 7.9 MB, indicating a focused and likely manageable dataset.

Limitations

• Row count and column-level documentation are unknown, which may limit suitability assessment.
• Data format is CIF, which requires specialized software for structural analysis.

Provenance

Source

Dongpu Wu via figshare.

Collection Method

Likely contains crystallographic information files (CIF) from synthetic chemistry experiments.

Freshness

Last updated 2026-03-18 16:06:40.