{"id":"W4295884937","doi":"10.1107/s2053229622008518","title":"<sup>77</sup>Se and <sup>125</sup>Te solid-state NMR and X-ray diffraction structural study of chalcogen-bonded 3,4-dicyano-1,2,5-chalcogenodiazole cocrystals","year":2022,"lang":"en","type":"article","venue":"Acta Crystallographica Section C Structural Chemistry","topic":"Advanced NMR Techniques and Applications","field":"Chemistry","cited_by":23,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Ottawa","funders":"","keywords":"Chalcogen; Crystallography; Magic angle spinning; Solid-state nuclear magnetic resonance; Chemistry; Nuclear magnetic resonance spectroscopy; NMR spectra database; Crystal structure; Bond length; Molecular geometry; Materials science; Molecule; Stereochemistry; Spectral line; Organic chemistry; Nuclear magnetic resonance","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":["metaepi_narrow","sts","insufficient_payload"],"consensus_categories":[],"category_scores_codex":[0.0001999802,0.0007904613,0.0008181973,0.0002340118,0.00141422,0.0001334416,0.0005133213,0.0003302591,0.001088957],"category_scores_gemma":[0.00006378701,0.0008315805,0.0002512887,0.0008444337,0.0004634673,0.0004357959,0.0006350944,0.001246036,1.515171e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0002107268,"about_ca_system_score_gemma":0.00006640329,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0003147234,"about_ca_topic_score_gemma":0.00002949916,"domain_scores_codex":[0.995932,0.00009068805,0.001066147,0.0013621,0.0007912811,0.0007577616],"domain_scores_gemma":[0.9974567,0.0001777078,0.0007985084,0.0009637079,0.0002291187,0.0003742433],"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":[0.0003221156,0.0001680309,0.006859297,0.0003927987,0.0003407703,0.00002546312,0.002048335,0.006681289,0.9810504,0.00002051445,0.0001075989,0.001983401],"study_design_scores_gemma":[0.03758111,0.003896269,0.07860374,0.0005858335,0.003751053,0.01052815,0.2039857,0.199227,0.2929798,0.03959469,0.1137036,0.01556307],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9972085,0.0003868733,0.00004469923,0.0001745485,0.00002961865,0.0006883578,0.0006080944,0.0004771501,0.0003821756],"genre_scores_gemma":[0.9978783,0.0002428761,0.0002713114,0.00006601609,0.0002395704,0.0004120427,0.0004227348,0.0001221887,0.0003450099],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.6880706,"threshold_uncertainty_score":0.9998858,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01178989357874098,"score_gpt":0.2659561596808154,"score_spread":0.2541662661020744,"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."}}