{"id":"W2039750722","doi":"10.1021/ja511648d","title":"Evidence for Halogen Bond Covalency in Acyclic and Interlocked Halogen-Bonding Receptor Anion Recognition","year":2014,"lang":"en","type":"article","venue":"Journal of the American Chemical Society","topic":"Crystallography and molecular interactions","field":"Chemistry","cited_by":214,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of British Columbia","funders":"Biological and Environmental Research; Basic Energy Sciences; St. John's College, University of Oxford; Clarendon Fund; Office of Science; European Research Council; National Institutes of Health; U.S. Department of Energy; National Institute of General Medical Sciences; Diamond Light Source; Wellcome Trust; SLAC National Accelerator Laboratory; Trinity College, University of Oxford; Wellcome; University of Oxford","keywords":"Chemistry; Catenane; Halogen bond; Halide; Crystallography; Covalent bond; Hydrogen bond; Ion; Molecular recognition; Halogen; Stereochemistry; Molecule; Inorganic chemistry; Organic 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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0003083731,0.000114802,0.0002424777,0.00002550231,0.00007635749,0.00003026311,0.0002200509,0.00006620286,0.00002736167],"category_scores_gemma":[0.0006629191,0.00008864549,0.0004604125,0.0001812622,0.0002170433,0.0001134479,0.0000654411,0.0003722878,5.04129e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001200257,"about_ca_system_score_gemma":0.00002444979,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00003304008,"about_ca_topic_score_gemma":0.000004554643,"domain_scores_codex":[0.9991234,0.00003398379,0.0003563336,0.0001578837,0.0001505368,0.0001778484],"domain_scores_gemma":[0.998715,0.0004408221,0.0005373225,0.0001402449,0.00009411529,0.00007243671],"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":[0.0001154635,0.00005354525,0.002747726,0.00004561052,0.00005952123,3.20034e-7,0.0003139193,9.762241e-7,0.981945,0.000007015633,0.002660544,0.01205036],"study_design_scores_gemma":[0.0009540441,0.0001401735,0.001007622,0.0009086692,0.0001404779,0.0001377062,0.001508224,0.0002145889,0.9815936,0.001534547,0.01160913,0.0002512062],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9973378,0.000209633,0.000913633,0.001275179,0.00009457484,0.00005798377,0.0000133372,0.000008640704,0.00008919602],"genre_scores_gemma":[0.9938141,0.0002533903,0.005291517,0.0003687844,0.0002085745,0.000009443452,0.000004849893,0.0000139892,0.00003538235],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01179915,"threshold_uncertainty_score":0.3614858,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.03113452295309982,"score_gpt":0.2935393486991205,"score_spread":0.2624048257460206,"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."}}