Formation and Structure of [Al_(13)(μ_3-OH)_6(μ_2-OH)_6(μ_2-OH)_(12)(H_2O)_(24)]Cl_(15)·13H_2O
Bibliographic record
Abstract
Crystal structure of a novel hydrated tridecameric polyaluminium chloride, [Al13(μ3- OH)6(μ2-OH)6(μ2-OH)12(H2O)24]Cl15·13H2O, has been determined by X-ray structure analysis, obtaining the detailed structural parameters and structure features. Moreover, the formation course was also discussed. The crystal belongs to monoclinic system, space group P21/c, with a = 1.3912(2), b = 2.3529(3), c = 2.2395(2) nm, β = 90.407(2)°, V = 7.3307(14) nm3, Z = 4, Dc = 1.773 g/cm3, F(000) = 4040, GOOF = 1.050, μ(MoKα) = 0.829 mm-1, the final R = 0.0506 and wR = 0.1453 for 10553 observed reflections with I 2σ(I). The structure of polycation of the title compound is different from either Keggin-type Al13 consisting of a central tetrahedral AlO4 core surrounded by twelve octahedral AlO6 units through corner-sharing or the “three hexameric rings juxtaposed” side by side predicted by “Core-Links” model linked by thirteen octahedral AlO6 units through edge-sharing. It has a “tortoise-like” structure with turnup “forefeet” and “tail”, that is, an octahedral AlO6 core is surrounded by a “hexameric ring” through edge-sharing, then six octahedral AlO6 units are suspended onto the periphery of the ring upper and lower alternately by sharing two neighboring corners with an average turn angle of 21o entad. This kind of hydrated tridecameric polyaluminium chloride with such form is very important to further understand the existing forms and transformation rules of aluminium ion in hydrolysis system of its salts, speculate the process and mechanism of various hydrolysis and polymerization forms from Al(H2O)63+ to Al(OH)3, and establish the relationship between structure and properties.
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How this classification was reachedexpand
Full frame distilled prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. Learned from the 10,348 direct Codex labels and 10,348 direct Gemma labels. Candidate is the union of thresholded teacher heads; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels or direct frontier model labels.
Codex and Gemma teacher scores by category
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.000 | 0.000 |
| Meta-epidemiology (narrow) | 0.001 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.000 | 0.001 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.002 | 0.000 |
Machine scores (provisional)
The two teacher heads of the student model, read on this work. A score orders the frame for review; it never asserts a category, and the validation status ships verbatim with every row.
Baseline scores from an immature model (maturity gate not passed, 7 training rounds). Scores rank; they never assert a category.
score_only:v0-immature-baseline · verbatim from the scoring run: score_only means the number may rank works, and no category label ships from itClassification
machine, unvalidatedMachine predicted; a candidate call from one teacher head, not a consensus.
How this classification was reached, model by model and score by score, is at the end of the page under "How this classification was reached".