Modulation of Crystal Packing via the Tuning of Peripheral Functionality for a Family of Dinuclear Mesocates
Bibliographic record
Abstract
Abstract A family of four novel pyrazinyl‐hydrazone based ligands have been synthesized with differing functionality at the 5‐position of the central aromatic ring. Previous work has shown such ligands to form dinuclear triple mesocates which pack to form hexagonal channels capable of gas sorption. The effect of the peripheral functionality of the ligand on the crystal packing was investigated by synthesizing complexes 1 to 4 which feature amino, bromo, iodo and methoxy substituents respectively. Complexes 1 to 3 crystallized in the same hexagonal space group P63/m and featured 1D channels. However, on closer inspection while the packing of 1 is mediated by hydrogen bonding interactions, the packing of complexes 2 and 3 are not, due to a subtlety different π–π stacking interaction enforced by the halogen substituent. The more bulky nature of the methoxy substituent of 4 results in the complex crystallizing in the triclinic space group P‐1, featuring an entirely different crystal packing.
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How this classification was reachedexpand
Full frame machine prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. The Gemma side is a direct model label for every work in the frame, read from the title-only record. The Codex side is a classifier learned from the 10,348 direct Codex labels and calibrated to design-weighted sample rates; fields without enough sample support carry no Codex call. Candidate is the union of the two sides; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels.
Distilled classifier scores by category (both heads)
| 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 source (direct Gemma or distilled Codex), 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".