A solid-state <sup>133</sup>Cs nuclear magnetic resonance and X-ray crystallographic study of cesium complexes with macrocyclic ligands
Bibliographic record
Abstract
We report solid-state NMR determination of the 133 Cs chemical shift anisotropy (CSA) for a series of cesium complexes with macrocyclic ligands. It was found that the isotropic 133 Cs chemical shifts are related to the number of oxygen atoms to which the Cs + ion is coordinated. The 133 Cs chemical shifts were found to correlate with average Cs-O distances. We also attempt to use the established correlation to deduce Cs + coordination environment for compounds with unknown structures. We also report the X-ray determination of the crystal structure for Cs(DB18C6) 2 SCN1/2CH 3 OH1/2H 2 O. The compound crystallizes in monoclinic, a = 14.503(2), b = 15.152(3), c = 39.989(6) Å, β = 90.796(8)°, space group P2 1 /c, Z = 8. There are two independent molecules in the asymmetric unit cell where each of the two Cs + ions is coordinated to two DB18C6 ligand molecules forming a sandwich-type structure.Key words: solid state NMR, alkali metal, 133 Cs chemical shift, macrocyclic ligand, crystal structure.
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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) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.000 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.001 | 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".