Crystal structure, shape analysis and bioactivity of new Li<sup>I</sup>, Na<sup>I</sup> and Mg<sup>II</sup> complexes with 1,10-phenanthroline and 2-(3,4-dichlorophenyl)acetic acid
Bibliographic record
Abstract
Reactions of 1,10-phenanthroline (phen) and 2-(3,4-dichlorophenyl)acetic acid (dcaH) with M n (CO 3 ) ( M = Li I , Na I and Mg II ; n = 1 and 2) in MeOH yield the mononuclear lithium complex aqua[2-(3,4-dichlorophenyl)acetato-κ O ](1,10-phenanthroline-κ 2 N , N ′)lithium(I), [Li(C 8 H 5 Cl 2 O 2 )(C 12 H 8 N 2 )(H 2 O)] or [Li(dca)(phen)(H 2 O)] ( 1 ), the dinuclear sodium complex di-μ-aqua-bis{[2-(3,4-dichlorophenyl)acetato-κ O ](1,10-phenanthroline-κ 2 N , N ′)sodium(I)}, [Na 2 (C 8 H 5 Cl 2 O 2 ) 2 (C 12 H 8 N 2 ) 2 (H 2 O) 2 ] or [Na 2 (dca) 2 (phen) 2 (H 2 O) 2 ] ( 2 ), and the one-dimensional chain magnesium complex catena -poly[[[diaqua(1,10-phenanthroline-κ 2 N , N ′)magnesium]-μ-2-(3,4-dichlorophenyl)acetato-κ 2 O : O ′] 2-(3,4-dichlorophenyl)acetate monohydrate], {[Mg(C 8 H 5 Cl 2 O 2 )(C 12 H 8 N 2 )(H 2 O) 2 ](C 8 H 5 Cl 2 O 2 )·H 2 O} n or {[Mg(dca)(phen)(H 2 O) 2 ](dca)·H 2 O} n ( 3 ). In these complexes, phen binds via an N , N ′-chelate pocket, while the deprotonated dca − ligands coordinate either in a monodentate (in 1 and 2 ) or bidentate (in 3 ) fashion. The remaining coordination sites around the metal ions are occupied by water molecules in all three complexes. Complex 1 crystallizes in the triclinic space group P \overline{1} with one molecule in the asymmetric unit. The Li + ion adopts a four-coordinated distorted seesaw geometry comprising an [N 2 O 2 ] donor set. Complex 2 crystallizes in the triclinic space group P \overline{1} with half a molecule in the asymmetric unit, in which the Na + ion adopts a five-coordinated distorted spherical square-pyramidal geometry, with an [N 2 O 3 ] donor set. Complex 3 crystallizes in the orthorhombic space group P 2 1 2 1 2 1 , with one Mg 2+ ion, one phen ligand, two dca − ligands and three water molecules in the asymmetric unit. Both dcaH ligands are deprotonated, however, one dca − anion is not coordinated, whereas the second dca − anion coordinates in a bidentate fashion bridging two Mg 2+ ions, resulting in a one-dimensional chain structure for 3 . The Mg 2+ ion adopts a distorted octahedral geometry, with an [N 2 O 4 ] donor set. Complexes 1 – 3 were evaluated against urease and α-glucosidase enzymes for their inhibition potential and were found to be inactive.
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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) | 0.001 | 0.001 |
| Meta-epidemiology (broad) | 0.002 | 0.000 |
| Bibliometrics | 0.000 | 0.002 |
| Science and technology studies | 0.001 | 0.001 |
| Scholarly communication | 0.000 | 0.001 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.001 | 0.001 |
| Insufficient payload (model declined to judge) | 0.006 | 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".