A dataset containing synthesis and characterization data for a complete set of multi-alkali-metallated molecular compounds. The data includes X-ray crystallographic information files, CheckCIF validation reports, and NMR spectroscopy data. It was authored by Hernán-Gómez, Alberto and last updated on October 14, 2025.
Use Cases
- Training machine learning models for predicting crystal structures based on NMR data mentioned in the description.
- Benchmarking computational chemistry methods against experimental X-ray crystallographic data.
- Analyzing trends in molecular geometry across the alkali metal series (Li, Na, K, Rb, Cs).
- Validating synthetic pathways for multi-metallated organic frameworks.
Strengths
- Contains a complete set of compounds across five alkali metals (Li, Na, K, Rb, Cs).
- Includes multiple complementary data types: crystallographic files, validation reports, and NMR data.
- Last updated on October 14, 2025, indicating recent curation.
Limitations
- Column-level documentation is absent; field semantics must be inferred after download.
- Row count and dataset scale are unknown, which may limit suitability assessment.
- Description metadata is limited; actual data quality requires manual inspection after download.
Provenance
- Source
- e-cienciaDatos Harvested Dataverse
- Collection Method
- Synthesis and experimental characterization (X-ray crystallography, NMR spectroscopy).
- Time Range
- null
- Freshness
- Last updated 2025-10-14 21:48:14; freshness should be verified.
- Geography
- null