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 {(AsPh4)2[Ni(NCS)4]} 1, {(Cat)[Ni(NCS)4]} 2, {(AsPh4)4 [Ni2(NCS)8]} 3, {(Cat)2[Ni2(NCS)8]·2CH3NO2} 4, and {(Et4N)4[Ni(NCS)6]} 5 (Cat2+ = (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) Å3, 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) Å3, Z = 2. Compound 4 crystallizes in the monoclinic P21/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) Å3, 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 [Ni2(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 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".