{"id":"W2016879086","doi":"10.1016/j.jmr.2008.06.020","title":"A structure refinement strategy for NMR crystallography: An improved crystal structure of silica-ZSM-12 zeolite from 29Si chemical shift tensors","year":2008,"lang":"en","type":"article","venue":"Journal of Magnetic Resonance","topic":"Advanced NMR Techniques and Applications","field":"Chemistry","cited_by":72,"is_retracted":false,"has_abstract":false,"ca_institutions":"Steacie Institute for Molecular Sciences","funders":"","keywords":"Zeolite; Diffraction; Crystal structure; Chemical shift; Powder diffraction; Crystallography; Magic angle spinning; ZSM-5; Materials science; Ab initio; X-ray crystallography; Crystal (programming language); Magic angle; Nuclear magnetic resonance spectroscopy; Chemistry; Physical chemistry; Catalysis; Stereochemistry; Physics; Organic chemistry; Optics","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":[0.0005185157,0.0006176152,0.0006565746,0.0004946584,0.000488973,0.0005335199,0.001178017,0.0003537602,0.001911003],"category_scores_gemma":[0.0007981582,0.000563214,0.0004422978,0.0006343364,0.0002728202,0.0004218752,0.0003951804,0.001455944,0.000752194],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0004696726,"about_ca_system_score_gemma":0.001666201,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.006457316,"about_ca_topic_score_gemma":0.0189836,"domain_scores_codex":[0.9998155,0.00001931801,0.00001855302,0.00003505464,0.00009022257,0.00002135309],"domain_scores_gemma":[0.9997357,0.0000326337,0.00001844622,0.00005656705,0.0001378593,0.00001879293],"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":[0.0001214672,0.00007219311,0.0004944568,0.0001475758,0.00002724444,0.000151871,0.0001064437,0.002946476,0.9652312,0.002320138,0.002338624,0.02604222],"study_design_scores_gemma":[0.0001797054,0.0001308374,0.002295039,0.00001518061,0.00005559979,0.0002742303,0.00009166052,0.03705714,0.9405748,0.001281347,0.01798622,0.00005821188],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.3410679,0.0007333104,0.6431228,0.0008374861,0.0002520923,0.0004923594,0.00444668,0.005223315,0.003824053],"genre_scores_gemma":[0.262978,0.0009630133,0.7243499,0.0001814594,0.00003078248,0.0003014868,0.006635809,0.0008038995,0.003755737],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.006457316,"threshold_uncertainty_score":0.0128395,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01360611436799887,"score_gpt":0.2588032058157334,"score_spread":0.2451970914477345,"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."}}