{"id":"W2027640048","doi":"10.3390/molecules19021956","title":"A Variable Temperature X-ray Diffraction Investigation of [PPN+][S4N5−]: Supramolecular Interactions Governing an Order/Disorder Transformation and the First High Resolution X-ray Structure of the Anion","year":2014,"lang":"en","type":"article","venue":"Molecules","topic":"Crystallography and molecular interactions","field":"Chemistry","cited_by":5,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Lethbridge","funders":"Natural Sciences and Engineering Research Council of Canada; University of Lethbridge","keywords":"Crystallography; Chemistry; Ion; Supramolecular chemistry; Crystal structure; X-ray; Diad; X-ray crystallography; Hydrogen bond; Molecule; Stereochemistry; Diffraction; Physics","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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001786672,0.0002035727,0.0002149747,0.0000845484,0.0004154625,0.00006970891,0.000197646,0.0001744083,0.00007398833],"category_scores_gemma":[0.0002076572,0.0001407833,0.0001208873,0.0003942804,0.0002611601,0.0003661697,0.00004169581,0.0004221682,3.902572e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00004260506,"about_ca_system_score_gemma":0.00004288352,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0008309138,"about_ca_topic_score_gemma":0.0006731537,"domain_scores_codex":[0.9986691,0.0002024486,0.0004088266,0.0002562801,0.0003003076,0.0001630575],"domain_scores_gemma":[0.9987854,0.000130232,0.0003704288,0.0004460079,0.0002229595,0.00004499884],"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":[0.0001585199,0.00005639621,0.0004892994,0.000174795,0.00007437045,1.769342e-7,0.001622468,0.01498201,0.9724855,0.009645598,0.00004691226,0.000263941],"study_design_scores_gemma":[0.00805604,0.000359641,0.05014281,0.001207802,0.001202761,0.00011268,0.006994213,0.09932117,0.7752418,0.0132358,0.04297014,0.001155186],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9788179,0.0001218443,0.01910261,0.0008932698,0.0001768263,0.0002397842,0.0001073237,0.00003892466,0.0005014923],"genre_scores_gemma":[0.9979237,0.00002330895,0.001532443,0.0001427468,0.00005177691,0.00002489388,0.0002399482,0.00002434855,0.00003682785],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.1972438,"threshold_uncertainty_score":0.5740975,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.003047481849377349,"score_gpt":0.1886243791747467,"score_spread":0.1855768973253694,"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."}}