{"id":"W4404540588","doi":"10.3390/molecules29225473","title":"The Relationship Between Spin Crossover (SCO) Behaviors, Cation and Ligand Motions, and Intermolecular Interactions in a Series of Anionic SCO Fe(III) Complexes with Halogen-Substituted Azobisphenolate Ligands","year":2024,"lang":"en","type":"article","venue":"Molecules","topic":"Magnetism in coordination complexes","field":"Materials Science","cited_by":3,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"Brock University","keywords":"Spin crossover; Intermolecular force; Halogen; Ligand (biochemistry); Series (stratigraphy); Chemistry; Intermolecular interaction; Computational chemistry; Halogen bond; Stereochemistry; Crystallography; Molecule; Organic chemistry","routes":{"ca_aff":false,"ca_fund":true,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":true},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001117088,0.0002284474,0.0001651851,0.0001535379,0.0001449933,0.0002232531,0.0002034978,0.0002105441,0.0004313006],"category_scores_gemma":[0.0002161626,0.0001086295,0.00006547544,0.000126988,0.0002179127,0.0001305646,0.0001662194,0.0002266499,0.00005570221],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0002353078,"about_ca_system_score_gemma":0.00009065342,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0005740246,"about_ca_topic_score_gemma":0.001105618,"domain_scores_codex":[0.9999067,0.00001828552,0.00000729002,0.00001898772,0.0000242901,0.00002443164],"domain_scores_gemma":[0.9998964,0.00001976818,0.00003201265,0.000006250478,0.00001913434,0.00002633033],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.0001278185,0.00001886366,0.0006301723,0.00005238053,0.00000901639,0.00005144118,0.00005563752,0.0001706118,0.9974456,0.0001506863,0.00003798801,0.001249791],"study_design_scores_gemma":[0.00001922031,0.0003395579,0.005243743,0.000005358877,0.00001809711,0.0001094863,0.00005686747,0.002215921,0.9908127,0.00004569604,0.001122266,0.00001102795],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9991137,0.0002229318,0.0003024641,0.00001359332,0.000002024709,0.000005821937,0.00001848322,0.00001061842,0.0003102523],"genre_scores_gemma":[0.9992967,0.000114878,0.0003110471,0.00000845554,0.000001147976,0.000006887863,0.00003095824,0.000003588608,0.0002263579],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.0005740246,"threshold_uncertainty_score":0.001707256,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02591529343470464,"score_gpt":0.2932772686141906,"score_spread":0.2673619751794859,"validation_status":"score_only:v0-immature-baseline","note":"Baseline scores from an immature model (maturity gate not passed). Scores rank; they never assert a category."}}