{"id":"W4388618766","doi":"10.1039/d3nj04638a","title":"Thermally-induced spin-crossover (SCO) in Fe(4-ethynylpyrdine)<sub>2</sub>[Fe(CN)<sub>5</sub>NO]. Why is the SCO observed in 2D ferrous nitroprussides despite the NO–NC repulsive interaction in the interlayer region?","year":2023,"lang":"en","type":"article","venue":"New Journal of Chemistry","topic":"Magnetism in coordination complexes","field":"Materials Science","cited_by":3,"is_retracted":false,"has_abstract":true,"ca_institutions":"Canadian Light Source (Canada)","funders":"","keywords":"Chemistry; Spin crossover; Raman spectroscopy; Ferrous; Crystallography; Spin transition; Atom (system on chip); Mössbauer spectroscopy; Spin states; Formal charge; Valence (chemistry); Inorganic chemistry","routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":false},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.00004929607,0.0001121136,0.0001029709,0.0000840361,0.0002399541,0.0001891425,0.0001870618,0.0002011351,0.00211114],"category_scores_gemma":[0.0001514618,0.0001181137,0.00007822038,0.00006357473,0.000354876,0.0001845036,0.0001821864,0.0003143774,0.0001212623],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001997082,"about_ca_system_score_gemma":0.00008176752,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0006517376,"about_ca_topic_score_gemma":0.001720965,"domain_scores_codex":[0.9999604,0.000004156876,0.000001517369,0.00001004981,0.00001079409,0.00001301507],"domain_scores_gemma":[0.9999477,0.00001357244,0.00001394237,0.000007334098,0.000006387039,0.00001107673],"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":[0.0002688077,0.00004067176,0.0007121244,0.000220793,0.0000166241,0.0005020657,0.00023399,0.0002411549,0.9913027,0.00142594,0.0008896574,0.004145297],"study_design_scores_gemma":[0.00008849426,0.0004981442,0.02602061,0.00004275587,0.00002436144,0.0007018123,0.0003317568,0.006577819,0.9604369,0.001291396,0.003968582,0.00001733915],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9970859,0.0002182072,0.0003082308,0.00006577588,0.00002048053,0.00000707141,0.00005795159,0.00005906602,0.002177361],"genre_scores_gemma":[0.9994453,0.00004374838,0.000126775,0.00001524436,0.000002937877,0.000004048756,0.00002844064,0.000006353317,0.0003272104],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.00211114,"threshold_uncertainty_score":0.007062435,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.04035673277662525,"score_gpt":0.2855324239488199,"score_spread":0.2451756911721946,"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."}}