{"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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0003033618,0.0001774081,0.0001983951,0.000184167,0.0003371708,0.0004714409,0.0001564412,0.00005210119,0.00002270921],"category_scores_gemma":[0.000132214,0.0001391928,0.00002823863,0.0003708347,0.0004712134,0.0004527442,0.0001179784,0.0001703443,0.000005598015],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00004689364,"about_ca_system_score_gemma":0.00007146133,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0003698901,"about_ca_topic_score_gemma":0.001320605,"domain_scores_codex":[0.9987661,0.00008842505,0.000405792,0.0003484207,0.0001948236,0.0001964131],"domain_scores_gemma":[0.9991868,0.0003009181,0.0001162837,0.0002474959,0.00009527535,0.00005321909],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"observational","study_design_scores_codex":[0.0001356895,0.00006215798,0.08921134,0.0002062028,0.00003593603,0.00002683555,0.002056233,0.0002075815,0.86967,0.03718707,0.00016769,0.001033229],"study_design_scores_gemma":[0.0006030294,0.0002179652,0.8081474,0.0006075702,0.00009620636,0.00009899319,0.0003754198,0.0009892652,0.1820788,0.006041591,0.0004371606,0.0003065784],"study_design_candidate":"bench_or_experimental","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.990394,0.00214324,0.006053236,0.000730124,0.0001440451,0.0003227378,0.00006233284,0.0000700436,0.00008022709],"genre_scores_gemma":[0.9985746,0.00006621015,0.001021324,0.00001261371,0.00002577336,0.00005873807,0.00004006601,0.00002097769,0.0001797438],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.7189361,"threshold_uncertainty_score":0.5676117,"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."}}