Crystal structures, magnetic properties, and absorption spectra of nickel(II) thiocyanato complexes: a comparison of different coordination geometries
Bibliographic record
Abstract
Thiocyanatonickel(II) compounds with composition {(AsPh 4 ) 2 [Ni(NCS) 4 ]} 1, {(Cat)[Ni(NCS) 4 ]} 2, {(AsPh 4 ) 4 [Ni 2 (NCS) 8 ]} 3, {(Cat) 2 [Ni 2 (NCS) 8 ]·2CH 3 NO 2 } 4, and {(Et 4 N) 4 [Ni(NCS) 6 ]} 5 (Cat 2+ = (p-xylylenebis(triphenyphosphonium)) 2+ ) were prepared. The crystal structures of compounds 1, 3, and 4 were determined. Compound 1 crystallizes in the monoclinic C2/c space group with a = 22.761(2) Å, b = 15.055(1) Å, c = 15.054(1) Å, β = 108.915(1)°, V = 4879.9(6) Å 3 , and Z = 4. Compound 3 crystallizes in the triclinic P1 space group with a = 11.2183(6) Å, b = 14.2551(8) Å, c = 16.629(1) Å, α = 79.326(1)°, β = 73.605(1)°, γ = 75.496(1)°, V = 2451.0(2) Å 3 , Z = 2. Compound 4 crystallizes in the monoclinic P2 1 /n space group with a = 13.1148(9) Å, b = 27.128(2) Å, c = 14.882(1) Å, β = 114.056(2)°, V = 4834.8(6) Å 3 , Z = 4. The magnetic properties of compounds 1-4 were studied over the 2300 K temperature range. Compounds 1 and 2 with monometallic [Ni(NCS) 4 ] 2 complex units have similar magnetic properties, in agreement with nickel(II) ions in pseudo-tetrahedral environments. Compounds 3 and 4 with bimetallic [Ni 2 (NCS) 8 ] 4 complex units exhibit magnetic properties, which are indicative of Ni(II)Ni(II) ferromagnetic interactions with zero-field splitting effects caused by the pseudo-square-pyramidal or pseudo-trigonal-bipyramidal coordination environments of the nickel(II) ion in compounds 3 and 4, respectively. The structures and magnetic results for all compounds are correlated with NIRUVvis absorption spectra.Key words: nickel(II) thiocyanato complexes, crystal structures, paramagnetism, molecular magnetism, exchange coupling, absorption spectroscopy.
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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) | 0.002 | 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".