Alkaline-Earth Beta-Diketonate Complexes with Coordination Geometry and Thermal Data

Single-crystal X-ray diffraction reveals that Ca–TTA crystallizes as a seven-coordinate unit with capped trigonal prismatic CaO7 geometry, whereas Sr– and Ba–TTA form eight-coordinate complexes. The dataset contains crystallographic information files (CIF) for a series of alkaline-earth β-diketonate complexes synthesized to study metal ion influence. Authored by José Manuel Bravo-Arredondo and last updated in May 2026, it is shared under a CC-BY-NC-4.0 license.

Use Cases

• Analyzing the relationship between ionic radius and coordination number based on the systematic increase in average M–O bond lengths.
• Comparing thermal decomposition behavior based on metal-dependent thermogravimetric analysis results.
• Studying lattice organization and crystallinity based on single-crystal X-ray diffraction data.
• Investigating spectroscopic signatures of coordination modes based on infrared spectroscopy data confirming deprotonation and bidentate coordination.

Strengths

• Includes crystallographic data files (CIF) for multiple alkaline-earth metal complexes (Mg2+, Ca2+, Sr2+, Ba2+).
• Description provides specific structural details, such as Ca–O bond length of 2.38 Å and Ba–O bond length of 2.74 Å.
• Thermal analysis data reveals distinct decomposition behaviors between 180 and 300 °C for different metals.

Limitations

• Row count is unknown, which may limit suitability assessment.
• Column-level documentation is absent; field semantics must be inferred after download.
• Mg–TTA yielded only microcrystalline material unsuitable for full structural resolution.

Provenance

Source

figshare

Collection Method

Synthesized and characterized via single-crystal X-ray diffraction, infrared spectroscopy, and thermogravimetric analysis.

Freshness

Last updated 2026-05-06 04:44:38; freshness should be verified.