Crystal structure of bis(triphenylphosphonium) hexabromodigallate(II) in the correct space group: Conformational complexity in a heteroethane
Bibliographic record
Abstract
The crystal structure of [Ph3PH]2[Ga2Br6], previously described as having a disordered anion in the space group R3¯, has been re-determined in the correct space group P3¯, where it is fully ordered. Interestingly, two-thirds of the [Ga2Br6]2− dianions have an intermediate conformation with a Br–Ga–Ga–Br torsion angle of 36.91 (1)°, while the remaining is staggered as required from adopting a site with inversion symmetry. In the lattice, [Ph3PH]+ ions lie along the same threefold axes as the dianions and are oriented such that the P–H bond is directed towards a gallium atom. The phosphonium ions lie back-to-back and interact with relatively strong T-interactions between phenyl rings on adjacent cations. DFT calculations at the B3LYP/6–311+G(fd,) level have been used to determine the barriers to rotation in [Ga2X6]2− ions. For X = Cl and X = Br, the barriers are found to be very small, with values of 4.3 and 5.1 kJ mol−1 for the two halogens.
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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 | 0.001 | 0.000 |
| Open science | 0.000 | 0.000 |
| Research integrity | 0.000 | 0.001 |
| 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 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".