{"id":"W4414889661","doi":"10.1002/anie.202517004","title":"Mechanochemical <i>Cis/Trans</i> Isomerization of a Metal Centre Involving a Metal‐Organic Halogen‐Bonded (MOXB) Cocrystal","year":2025,"lang":"en","type":"article","venue":"Angewandte Chemie International Edition","topic":"Crystallography and molecular interactions","field":"Chemistry","cited_by":0,"is_retracted":false,"has_abstract":true,"ca_institutions":"McGill University","funders":"European Regional Development Fund; University of Birmingham; Deutsches Elektronen-Synchrotron; European Commission; Leverhulme Trust; Hrvatska Zaklada za Znanost; Infrastruktura PL-Grid; McGill University","keywords":"Isomerization; Cocrystal; Mechanochemistry; Halogen bond; Halogen; Metal; Diffraction","routes":{"ca_aff":true,"ca_fund":true,"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":[0.00007548048,0.000174357,0.0001995582,0.00007073883,0.0001154103,0.0002863196,0.0003366543,0.0001262918,0.00119738],"category_scores_gemma":[0.0001365498,0.0001425539,0.0001110381,0.0001094952,0.0001981925,0.0001303959,0.0002746358,0.0003141569,0.0002499803],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.000327225,"about_ca_system_score_gemma":0.0001720406,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001005176,"about_ca_topic_score_gemma":0.001699077,"domain_scores_codex":[0.9999211,0.000007402951,0.000005013895,0.00002473203,0.00002261247,0.00001916294],"domain_scores_gemma":[0.9999493,0.000008564678,0.00001711945,0.000008727482,0.000006929964,0.000009348757],"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":[0.00005810054,0.00001387507,0.0001735344,0.00004477693,0.000006896291,0.00005328489,0.00002978606,0.0001182535,0.9972349,0.0004624435,0.000149427,0.001654761],"study_design_scores_gemma":[0.000008721355,0.0000890991,0.0006196328,0.000001759166,0.00000429803,0.00008923039,0.00002290153,0.001081687,0.9965276,0.00002214669,0.001529031,0.000003888806],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9923031,0.0002869522,0.004015536,0.00006200158,0.00002233149,0.00002009875,0.00010431,0.0001166981,0.003068951],"genre_scores_gemma":[0.9954779,0.0001901085,0.00319556,0.00002277592,0.000004168878,0.00001989615,0.00008499163,0.00003963571,0.0009649931],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.00119738,"threshold_uncertainty_score":0.004005611,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.007267098338114936,"score_gpt":0.2345932525703049,"score_spread":0.2273261542321899,"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."}}