{"meta":{"query_hash":"16576b9e758f","filters":{"venue":"Acta Crystallographica Section C Structural Chemistry"},"cohort_total":27,"direct_labels_cover":0,"predictions_cover":27,"exported":27,"export_cap":100000,"truncated":false,"label_status":"direct model label, unvalidated","prediction_status":"machine_predicted_unvalidated (Codex and Gemma teacher distillation)","score_status":"score_only:v0-immature-baseline","snapshot":{"source":"OpenAlex, pinned release, all 482 partitions","release":"2026-06-24","frame_built":"2026-07-12"},"permalink":"https://metacan.xera.ac/q/16576b9e758f","api":"https://metacan.xera.ac/api/v1/cohort?venue=Acta+Crystallographica+Section+C+Structural+Chemistry"},"results":[{"id":"W2003290334","doi":"10.1107/s2053229613032828","title":"A trinuclear palladium(II) complex containing<i>N</i>,<i>S</i>-coordinating 2-(benzylsulfanyl)anilinide and 1,3-benzothiazole-2-thiolate ligands with a central square-planar PdN<sub>4</sub>motif","year":2013,"lang":"en","type":"article","venue":"Acta Crystallographica Section C Structural Chemistry","topic":"Metal complexes synthesis and properties","field":"Medicine","cited_by":1,"is_retracted":false,"has_abstract":true,"route_ca_aff":true,"route_ca_fund":false,"route_ca_venue":false,"route_about_ca":false,"ca_institutions":"University of Alberta; Cape Breton University","funders":"","keywords":"Benzothiazole; Palladium; Chemistry; Ligand (biochemistry); Dimethylformamide; Crystallography; Aniline; Stereochemistry; Molecule; Coordination geometry; Medicinal chemistry; Catalysis; Organic chemistry; Receptor","score_opus":0.013612108623301545,"score_gpt":0.21105897261077802,"score_spread":0.1974468639874765,"validation_status":"score_only:v0-immature-baseline","prediction":{"id":"W2003290334","genre_codex":"empirical","genre_gemma":"empirical","domain_codex":null,"domain_gemma":null,"model_version":"codex-gemma-dda1882f352a","genre_candidate":"empirical","genre_consensus":"empirical","domain_candidate":null,"domain_consensus":null,"prediction_status":"machine_predicted_unvalidated","genre_scores_codex":[0.99581647,0.0002328757,0.000014931192,0.0012995813,0.00013625059,0.0007250769,0.000033502314,0.0003404125,0.0014009117],"genre_scores_gemma":[0.9978664,0.00012430864,0.0005920102,0.0005554457,0.00046429923,0.00006311924,0.00013777442,0.00010239654,0.000094226416],"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","domain_scores_codex":[0.9967648,0.000074138145,0.0007739146,0.0008977483,0.0005778842,0.0009115116],"domain_scores_gemma":[0.99802226,0.00013253107,0.00041453567,0.00052932446,0.0003243979,0.0005769673],"candidate_categories":["metaepi_narrow"],"consensus_categories":[],"category_scores_codex":[0.00021932447,0.00069060543,0.0009152176,0.00017050614,0.0007605549,0.0002569318,0.00023231661,0.00038547642,0.00045236954],"category_scores_gemma":[0.00014808644,0.0005283613,0.00027917535,0.000543001,0.00041726185,0.00039820472,0.00012489331,0.0009059063,0.000001233107],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_system_candidate":false,"about_ca_system_consensus":false,"study_design_scores_codex":[0.00064076605,0.000043658893,0.011922548,0.00048179494,0.0003444803,0.0000228245,0.00048755042,0.0000058677583,0.9843492,0.000013137299,0.000373083,0.0013151164],"study_design_scores_gemma":[0.0067397566,0.0025145304,0.407399,0.00082228804,0.00067510613,0.0035781867,0.0028443558,0.0025498755,0.56159455,0.00052798784,0.00882525,0.0019291466],"about_ca_topic_score_codex":0.00027298115,"about_ca_topic_score_gemma":0.000053057338,"teacher_disagreement_score":0.42275465,"about_ca_system_score_codex":0.00010359887,"about_ca_system_score_gemma":0.000098596916,"threshold_uncertainty_score":0.9997168},"labels":[],"label_agreement":null},{"id":"W2007336645","doi":"10.1107/s2053229615007949","title":"A square-planar tellurium(II) complex with<i>Te</i>,<i>Te</i>′-chelating ligands","year":2015,"lang":"en","type":"article","venue":"Acta Crystallographica Section C Structural Chemistry","topic":"Organoselenium and organotellurium chemistry","field":"Pharmacology, Toxicology and Pharmaceutics","cited_by":3,"is_retracted":false,"has_abstract":true,"route_ca_aff":true,"route_ca_fund":false,"route_ca_venue":false,"route_about_ca":false,"ca_institutions":"University of Winnipeg; University of Calgary","funders":"","keywords":"Tellurium; Crystallography; Chemistry; Chelation; Planar; Square (algebra); Stereochemistry; Inorganic chemistry; Mathematics; Geometry","score_opus":0.0524087134755905,"score_gpt":0.32931356734430606,"score_spread":0.27690485386871555,"validation_status":"score_only:v0-immature-baseline","prediction":{"id":"W2007336645","genre_codex":"empirical","genre_gemma":"empirical","domain_codex":null,"domain_gemma":null,"model_version":"codex-gemma-dda1882f352a","genre_candidate":"empirical","genre_consensus":"empirical","domain_candidate":null,"domain_consensus":null,"prediction_status":"machine_predicted_unvalidated","genre_scores_codex":[0.9895038,0.00027891918,0.000029518458,0.0019750446,0.0006596967,0.00033286327,0.00013013027,0.00066300674,0.0064270166],"genre_scores_gemma":[0.9953935,0.00005238755,0.00033116544,0.0012822564,0.0013962697,0.000043308402,0.00039613195,0.000111561545,0.0009934158],"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","domain_scores_codex":[0.99659365,0.00011390388,0.0007169967,0.0009690073,0.0005933174,0.0010131185],"domain_scores_gemma":[0.99735886,0.00026025114,0.00044836864,0.0005870239,0.00039159352,0.0009539177],"candidate_categories":["metaepi_narrow","insufficient_payload"],"consensus_categories":[],"category_scores_codex":[0.00041040566,0.00079367845,0.00062186824,0.00013117271,0.0009017583,0.000104716266,0.00060174195,0.0011682693,0.0034578675],"category_scores_gemma":[0.00017747424,0.0007247826,0.00025713528,0.0010926139,0.00063496403,0.00032459045,0.00018189354,0.002030892,0.000006916886],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_system_candidate":false,"about_ca_system_consensus":false,"study_design_scores_codex":[0.00057282875,0.000110763816,0.022783903,0.00019752803,0.0003085669,0.00007059953,0.00077298604,0.000047752037,0.9657166,0.000020606674,0.009072585,0.000325283],"study_design_scores_gemma":[0.0031674507,0.00029868414,0.0018224102,0.00004908608,0.00032415445,0.0012235751,0.0017340893,0.00038043785,0.7923889,0.00052686816,0.19682421,0.0012601301],"about_ca_topic_score_codex":0.00006955144,"about_ca_topic_score_gemma":0.000034543766,"teacher_disagreement_score":0.18775162,"about_ca_system_score_codex":0.00022275456,"about_ca_system_score_gemma":0.00026430745,"threshold_uncertainty_score":0.9995203},"labels":[],"label_agreement":null},{"id":"W2010908238","doi":"10.1107/s2053229615004295","title":"Inversion twinning in a second polymorph of the hydrochloride salt of the recreational drug ethylone","year":2015,"lang":"en","type":"article","venue":"Acta Crystallographica Section C Structural Chemistry","topic":"Crystallography and molecular interactions","field":"Chemistry","cited_by":4,"is_retracted":false,"has_abstract":true,"route_ca_aff":true,"route_ca_fund":true,"route_ca_venue":false,"route_about_ca":false,"ca_institutions":"Bentley (Canada); Dalhousie University","funders":"Universität Zürich; Dalhousie University","keywords":"Crystallography; Lattice energy; Chemistry; Hydrogen bond; Crystal twinning; Formula unit; Salt (chemistry); Enantiomer; Side chain; Crystal structure; Stereochemistry; Molecule; Organic chemistry","score_opus":0.009987921833491226,"score_gpt":0.22226153228422987,"score_spread":0.21227361045073864,"validation_status":"score_only:v0-immature-baseline","prediction":{"id":"W2010908238","genre_codex":"empirical","genre_gemma":"empirical","domain_codex":null,"domain_gemma":null,"model_version":"codex-gemma-dda1882f352a","genre_candidate":"empirical","genre_consensus":"empirical","domain_candidate":null,"domain_consensus":null,"prediction_status":"machine_predicted_unvalidated","genre_scores_codex":[0.9942824,0.00013128592,0.000005036606,0.00034074514,0.00035749984,0.0001081533,0.00006372353,0.00003376265,0.004677373],"genre_scores_gemma":[0.9992041,0.000010145083,0.00003889,0.00005409708,0.00012593078,0.00001629548,0.000047898626,0.000021873942,0.00048074208],"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","domain_scores_codex":[0.9982914,0.000054794196,0.0005535578,0.0003442567,0.00050518045,0.00025082883],"domain_scores_gemma":[0.99846524,0.00010700878,0.00051901763,0.000610699,0.00019593175,0.00010208409],"candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.00015537726,0.00024539317,0.00026654013,0.00010400963,0.00015720152,0.000021140477,0.00052888365,0.00023968953,0.0005641595],"category_scores_gemma":[0.00021605083,0.00017671323,0.00042536942,0.0010034806,0.0003940833,0.00015569865,0.00021081504,0.0006980514,4.2763425e-8],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_system_candidate":false,"about_ca_system_consensus":false,"study_design_scores_codex":[0.00012323716,0.000033235956,0.026860684,0.0001401449,0.00007991977,0.0000013771818,0.00042384406,0.00016251112,0.9717236,0.000014927613,0.00039878234,0.00003770231],"study_design_scores_gemma":[0.0012521411,0.000014091575,0.021508226,0.00031050603,0.00007897886,0.0001372579,0.0017322184,0.00024002243,0.9660235,0.0014182776,0.0069757043,0.00030909074],"about_ca_topic_score_codex":0.0005257382,"about_ca_topic_score_gemma":0.00037528275,"teacher_disagreement_score":0.0065769223,"about_ca_system_score_codex":0.0001135032,"about_ca_system_score_gemma":0.00016148698,"threshold_uncertainty_score":0.7206156},"labels":[],"label_agreement":null},{"id":"W2070089092","doi":"10.1107/s2053229614027673","title":"Two<i>fac</i>-tricarbonylrhenium(I) azadipyrromethene (ADPM) complexes: ligand-substitution effect on crystal structure","year":2015,"lang":"en","type":"article","venue":"Acta Crystallographica Section C Structural Chemistry","topic":"Supramolecular Chemistry and Complexes","field":"Chemistry","cited_by":5,"is_retracted":false,"has_abstract":true,"route_ca_aff":true,"route_ca_fund":false,"route_ca_venue":false,"route_about_ca":false,"ca_institutions":"Bombardier (Canada); Université de Montréal","funders":"","keywords":"Ligand (biochemistry); Chemistry; Intramolecular force; Steric effects; Coordination sphere; Crystal structure; Hydrogen bond; Stereochemistry; Octahedral molecular geometry; Acetonitrile; Crystallography; Molecule; Intermolecular force; Coordination geometry; Octahedron; Molecular geometry","score_opus":0.012694695333739651,"score_gpt":0.24243745035183265,"score_spread":0.229742755018093,"validation_status":"score_only:v0-immature-baseline","prediction":{"id":"W2070089092","genre_codex":"empirical","genre_gemma":"empirical","domain_codex":null,"domain_gemma":null,"model_version":"codex-gemma-dda1882f352a","genre_candidate":"empirical","genre_consensus":"empirical","domain_candidate":null,"domain_consensus":null,"prediction_status":"machine_predicted_unvalidated","genre_scores_codex":[0.98389894,0.00029149972,0.000046494584,0.00014719268,0.0005641593,0.00022931614,0.00026729243,0.00081175147,0.013743356],"genre_scores_gemma":[0.9964074,0.000014197417,0.00025353234,0.00013766739,0.0015339021,0.0000629649,0.0011117044,0.00011766581,0.0003609707],"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","domain_scores_codex":[0.995411,0.000107660526,0.0008044637,0.0014526579,0.0012044378,0.0010197755],"domain_scores_gemma":[0.99684393,0.00026366508,0.000499129,0.0013174864,0.00028597304,0.00078978826],"candidate_categories":["metaepi_narrow","insufficient_payload"],"consensus_categories":[],"category_scores_codex":[0.00023875896,0.0011082025,0.0008589542,0.00018319742,0.000538032,0.00030060433,0.00093398936,0.00080592843,0.001228869],"category_scores_gemma":[0.0003639747,0.0010305322,0.00058935606,0.0011176984,0.00055938924,0.00034601602,0.00022746797,0.0015450007,0.000002597621],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_system_candidate":false,"about_ca_system_consensus":false,"study_design_scores_codex":[0.00071666803,0.000060007696,0.0025088799,0.0003211557,0.00030200573,0.00005617424,0.00010991544,0.00031017588,0.9948269,0.000051709503,0.00048217087,0.0002542455],"study_design_scores_gemma":[0.004320961,0.00022976284,0.0004102626,0.00013810459,0.00024115325,0.00105139,0.00029386827,0.00036511145,0.9705073,0.0023083636,0.018747808,0.0013858695],"about_ca_topic_score_codex":0.000103821,"about_ca_topic_score_gemma":0.000012313208,"teacher_disagreement_score":0.024319546,"about_ca_system_score_codex":0.00042446185,"about_ca_system_score_gemma":0.00017732625,"threshold_uncertainty_score":0.99968415},"labels":[],"label_agreement":null},{"id":"W224163073","doi":"10.1107/s2053229615008530","title":"Polymorphism of NaVO<sub>2</sub>F<sub>2</sub>: a<i>P</i>2<sub>1</sub>/<i>c</i>superstructure with pseudosymmetry of<i>P</i>2<sub>1</sub>/<i>m</i>in the subcell","year":2015,"lang":"en","type":"article","venue":"Acta Crystallographica Section C Structural Chemistry","topic":"Inorganic Fluorides and Related Compounds","field":"Chemistry","cited_by":2,"is_retracted":false,"has_abstract":true,"route_ca_aff":true,"route_ca_fund":false,"route_ca_venue":false,"route_about_ca":false,"ca_institutions":"University of Saskatchewan","funders":"","keywords":"Acentric factor; Superstructure; Crystallography; Substructure; Space group; Crystal structure; Order (exchange); Chemistry; Space (punctuation); Diffraction; Physics; X-ray crystallography; Thermodynamics; Quantum mechanics","score_opus":0.006525750720329524,"score_gpt":0.1896666700616425,"score_spread":0.183140919341313,"validation_status":"score_only:v0-immature-baseline","prediction":{"id":"W224163073","genre_codex":"empirical","genre_gemma":"empirical","domain_codex":null,"domain_gemma":null,"model_version":"codex-gemma-dda1882f352a","genre_candidate":"empirical","genre_consensus":"empirical","domain_candidate":null,"domain_consensus":null,"prediction_status":"machine_predicted_unvalidated","genre_scores_codex":[0.9930679,0.0015341251,0.000039068906,0.00049551204,0.0012609689,0.0007625377,0.00044196073,0.0005262211,0.0018716925],"genre_scores_gemma":[0.9955313,0.0011396339,0.00013750563,0.00034980307,0.0014885515,0.00011218848,0.0008042298,0.0004130307,0.000023726456],"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","domain_scores_codex":[0.98929435,0.00031545473,0.0027364437,0.0025339553,0.0027590976,0.00236069],"domain_scores_gemma":[0.99246204,0.00054504775,0.002051742,0.002859731,0.001114079,0.0009673455],"candidate_categories":["metaepi_narrow","research_integrity"],"consensus_categories":["metaepi_narrow","research_integrity"],"category_scores_codex":[0.0008744306,0.0023698506,0.0022162448,0.00066012505,0.00077939895,0.00032888804,0.0023994858,0.0028554825,0.00008053619],"category_scores_gemma":[0.00026753847,0.001960853,0.0013995375,0.004069056,0.0016400466,0.00086336664,0.0005878661,0.0046282155,0.000005407133],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_system_candidate":false,"about_ca_system_consensus":false,"study_design_scores_codex":[0.0012423977,0.00028102924,0.0032281124,0.0012357382,0.0010034215,0.00021616688,0.0010636258,0.00025844187,0.98833126,0.000050477385,0.0019106119,0.0011787374],"study_design_scores_gemma":[0.0048529278,0.00038677652,0.0014131346,0.0005558318,0.00081454474,0.0029943378,0.0022977379,0.00024331904,0.98214936,0.0012141229,0.0008318033,0.0022461165],"about_ca_topic_score_codex":0.00018970575,"about_ca_topic_score_gemma":0.00015912107,"teacher_disagreement_score":0.0061818925,"about_ca_system_score_codex":0.00066841766,"about_ca_system_score_gemma":0.0008461735,"threshold_uncertainty_score":0.99890393},"labels":[],"label_agreement":null},{"id":"W2333102699","doi":"10.1107/s2053229616003491","title":"Redetermination of the crystal structure of boron subphthalocyanine chloride (Cl-BsubPc) enabled by slow train sublimation","year":2016,"lang":"en","type":"article","venue":"Acta Crystallographica Section C Structural Chemistry","topic":"Porphyrin and Phthalocyanine Chemistry","field":"Materials Science","cited_by":34,"is_retracted":false,"has_abstract":true,"route_ca_aff":true,"route_ca_fund":false,"route_ca_venue":false,"route_about_ca":false,"ca_institutions":"University of Toronto","funders":"","keywords":"Sublimation (psychology); Boron; Chloride; Crystal structure; Materials science; Chemistry; Crystallography; Metallurgy; Organic chemistry; Psychology","score_opus":0.00606091986126401,"score_gpt":0.21050998462353854,"score_spread":0.20444906476227453,"validation_status":"score_only:v0-immature-baseline","prediction":{"id":"W2333102699","genre_codex":"empirical","genre_gemma":"empirical","domain_codex":null,"domain_gemma":null,"model_version":"codex-gemma-dda1882f352a","genre_candidate":"empirical","genre_consensus":"empirical","domain_candidate":null,"domain_consensus":null,"prediction_status":"machine_predicted_unvalidated","genre_scores_codex":[0.99751186,0.00005264445,0.00005358769,0.00028073057,0.00045945228,0.00022922788,0.00078924233,0.00008742671,0.00053584366],"genre_scores_gemma":[0.99900836,0.000020743835,0.0001149894,0.000015939957,0.00022945645,0.000011109461,0.00013194031,0.000036543268,0.00043091745],"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","domain_scores_codex":[0.9974902,0.00007757633,0.0007836624,0.00055545784,0.0006675526,0.00042551686],"domain_scores_gemma":[0.9977945,0.00012224687,0.0009369714,0.0007034266,0.00031063193,0.00013221425],"candidate_categories":["metaepi_narrow","insufficient_payload"],"consensus_categories":[],"category_scores_codex":[0.00021399285,0.0003897619,0.0004323268,0.000071490846,0.0001923152,0.000044143875,0.0006722906,0.0003982941,0.0015656694],"category_scores_gemma":[0.0002434044,0.00025165972,0.00026913948,0.00058082916,0.00051012693,0.00043370284,0.00013213546,0.00025296907,1.5296737e-7],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_system_candidate":false,"about_ca_system_consensus":false,"study_design_scores_codex":[0.00018511157,0.000025546322,0.0034128386,0.00029818216,0.00003081776,0.0000010720289,0.00009014293,0.000007953579,0.9953577,0.000008219483,0.00047560022,0.00010679551],"study_design_scores_gemma":[0.0009531485,0.000053349933,0.009382336,0.00011479246,0.0000493482,0.00016750184,0.00008679781,0.000036989062,0.98745537,0.00070460205,0.0006854897,0.00031025973],"about_ca_topic_score_codex":0.000075978074,"about_ca_topic_score_gemma":0.000012449394,"teacher_disagreement_score":0.007902335,"about_ca_system_score_codex":0.00012808385,"about_ca_system_score_gemma":0.00009783326,"threshold_uncertainty_score":0.99999356},"labels":[],"label_agreement":null},{"id":"W2587116785","doi":"10.1107/s2053229616019550","title":"Structure determination of a partially ordered layered silicate material with an NMR crystallography approach","year":2017,"lang":"en","type":"article","venue":"Acta Crystallographica Section C Structural Chemistry","topic":"Advanced NMR Techniques and Applications","field":"Chemistry","cited_by":4,"is_retracted":false,"has_abstract":true,"route_ca_aff":true,"route_ca_fund":false,"route_ca_venue":false,"route_about_ca":false,"ca_institutions":"Redeemer University","funders":"","keywords":"Crystallography; Silicate; Materials science; Chemistry; Organic chemistry","score_opus":0.011134339809754831,"score_gpt":0.25711424014036677,"score_spread":0.24597990033061193,"validation_status":"score_only:v0-immature-baseline","prediction":{"id":"W2587116785","genre_codex":"empirical","genre_gemma":"empirical","domain_codex":null,"domain_gemma":null,"model_version":"codex-gemma-dda1882f352a","genre_candidate":"empirical","genre_consensus":"empirical","domain_candidate":null,"domain_consensus":null,"prediction_status":"machine_predicted_unvalidated","genre_scores_codex":[0.99391073,0.000011775368,0.0023513031,0.00006990204,0.000025866848,0.00025153125,0.0004570242,0.00036257322,0.0025592926],"genre_scores_gemma":[0.9845221,0.000021605923,0.01405719,0.000013317445,0.00032875407,0.00012353667,0.0007769832,0.000072152034,0.00008436135],"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","domain_scores_codex":[0.9977466,0.00002073071,0.0005371182,0.00083704124,0.00040580943,0.00045271986],"domain_scores_gemma":[0.9968442,0.000025093765,0.000991085,0.0016259691,0.00030213688,0.00021152078],"candidate_categories":["metaepi_narrow"],"consensus_categories":[],"category_scores_codex":[0.0000683699,0.000488186,0.00046104047,0.000092487484,0.0008089879,0.00023693703,0.00093465287,0.00049792964,0.00056189334],"category_scores_gemma":[0.000040169074,0.00042830955,0.00019196991,0.00025133466,0.0006649595,0.00063471275,0.00014315653,0.00044392358,2.9702642e-8],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_system_candidate":false,"about_ca_system_consensus":false,"study_design_scores_codex":[0.00037595263,0.000061803425,0.0021025543,0.0002541032,0.00007054545,0.0000033730846,0.00006045082,0.00011208866,0.99534667,0.000045814966,0.000011237469,0.001555392],"study_design_scores_gemma":[0.0023283628,0.00024330633,0.010610157,0.00012318336,0.0002440135,0.0004123274,0.00045374082,0.0056810686,0.9672967,0.0059162662,0.005153691,0.0015371344],"about_ca_topic_score_codex":0.000103123435,"about_ca_topic_score_gemma":0.00007487006,"teacher_disagreement_score":0.028049935,"about_ca_system_score_codex":0.000048015034,"about_ca_system_score_gemma":0.00005728902,"threshold_uncertainty_score":0.9998169},"labels":[],"label_agreement":null},{"id":"W2587567541","doi":"10.1107/s2053229616015023","title":"<sup>13</sup>C and<sup>19</sup>F solid-state NMR and X-ray crystallographic study of halogen-bonded frameworks featuring nitrogen-containing heterocycles","year":2017,"lang":"en","type":"article","venue":"Acta Crystallographica Section C Structural Chemistry","topic":"Crystallography and molecular interactions","field":"Chemistry","cited_by":39,"is_retracted":false,"has_abstract":true,"route_ca_aff":true,"route_ca_fund":false,"route_ca_venue":false,"route_about_ca":false,"ca_institutions":"University of Ottawa","funders":"","keywords":"Halogen bond; Crystallography; Halogen; Chemistry; Triclinic crystal system; Cocrystal; Solid-state nuclear magnetic resonance; Density functional theory; Crystal structure; Magic angle spinning; Hydrogen bond; Nuclear magnetic resonance spectroscopy; Molecule; Computational chemistry; Stereochemistry; Nuclear magnetic resonance; Organic chemistry; Alkyl","score_opus":0.009944045150122111,"score_gpt":0.2562027502298375,"score_spread":0.2462587050797154,"validation_status":"score_only:v0-immature-baseline","prediction":{"id":"W2587567541","genre_codex":"empirical","genre_gemma":"empirical","domain_codex":null,"domain_gemma":null,"model_version":"codex-gemma-dda1882f352a","genre_candidate":"empirical","genre_consensus":"empirical","domain_candidate":null,"domain_consensus":null,"prediction_status":"machine_predicted_unvalidated","genre_scores_codex":[0.99736917,0.0005540795,0.000070288734,0.00016368486,0.000112735994,0.00046141713,0.00017804973,0.0003476789,0.00074287923],"genre_scores_gemma":[0.99848557,0.0002997828,0.00030018023,0.000065998895,0.00033258353,0.00013389789,0.00016296907,0.00013662555,0.00008240599],"study_design_codex":"bench_or_experimental","study_design_gemma":"observational","domain_scores_codex":[0.995326,0.000110628964,0.0011660148,0.0016434736,0.00071051676,0.0010433727],"domain_scores_gemma":[0.99586195,0.0002743609,0.0010826159,0.001762564,0.00038774192,0.0006307491],"candidate_categories":["metaepi_narrow","sts","research_integrity"],"consensus_categories":[],"category_scores_codex":[0.0002781772,0.0010733394,0.0010900213,0.0004580994,0.0022381395,0.00077985664,0.00094009953,0.0011515963,0.0002592099],"category_scores_gemma":[0.0004077624,0.0011089672,0.00058240583,0.0004931689,0.0011516662,0.0007748203,0.0006790268,0.002420781,1.1232547e-7],"study_design_candidate":"bench_or_experimental","study_design_consensus":null,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_system_candidate":false,"about_ca_system_consensus":false,"study_design_scores_codex":[0.00063875684,0.00025154618,0.14446053,0.0006565939,0.001424368,0.00012989301,0.0025979327,0.0017971339,0.8473245,0.000007487509,0.000048862985,0.0006624086],"study_design_scores_gemma":[0.053348638,0.004455367,0.5031592,0.0041403873,0.007849331,0.01189008,0.16283704,0.04195178,0.1451435,0.025475523,0.019911483,0.01983767],"about_ca_topic_score_codex":0.00090921886,"about_ca_topic_score_gemma":0.0003066696,"teacher_disagreement_score":0.702181,"about_ca_system_score_codex":0.0000862619,"about_ca_system_score_gemma":0.00007410503,"threshold_uncertainty_score":0.9998807},"labels":[],"label_agreement":null},{"id":"W2761964780","doi":"10.1107/s205322961701381x","title":"Copper(II)- and gold(III)-mediated cyclization of a thiourea to a substituted 2-aminobenzothiazole","year":2017,"lang":"en","type":"article","venue":"Acta Crystallographica Section C Structural Chemistry","topic":"Metal complexes synthesis and properties","field":"Medicine","cited_by":3,"is_retracted":false,"has_abstract":true,"route_ca_aff":true,"route_ca_fund":false,"route_ca_venue":false,"route_about_ca":false,"ca_institutions":"Wilfrid Laurier University","funders":"","keywords":"Benzothiazole; Chemistry; Thiourea; Copper; Intramolecular force; Medicinal chemistry; Protonation; Metal; Ligand (biochemistry); Trigonal bipyramidal molecular geometry; Molecule; Crystal structure; Stereochemistry; Combinatorial chemistry; Crystallography; Organic chemistry","score_opus":0.02072060679220031,"score_gpt":0.2581015221617415,"score_spread":0.23738091536954117,"validation_status":"score_only:v0-immature-baseline","prediction":{"id":"W2761964780","genre_codex":"empirical","genre_gemma":"empirical","domain_codex":null,"domain_gemma":null,"model_version":"codex-gemma-dda1882f352a","genre_candidate":"empirical","genre_consensus":"empirical","domain_candidate":null,"domain_consensus":null,"prediction_status":"machine_predicted_unvalidated","genre_scores_codex":[0.995626,0.00017183574,0.000014891374,0.0010173665,0.00016154861,0.00028762652,0.000031018837,0.00007908878,0.0026106776],"genre_scores_gemma":[0.9988326,0.00010752984,0.0003095662,0.00012659021,0.0001744573,0.000017944232,0.000080207144,0.000023205235,0.00032793905],"study_design_codex":"bench_or_experimental","study_design_gemma":"observational","domain_scores_codex":[0.99871564,0.000020696874,0.0003670818,0.0003662546,0.00029226264,0.00023806962],"domain_scores_gemma":[0.99867094,0.00004265521,0.000287228,0.0005672437,0.00021536814,0.00021659002],"candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.000101804166,0.0002391576,0.00044038566,0.000103149396,0.00044114876,0.000077389384,0.00019443898,0.00021490084,0.0001570786],"category_scores_gemma":[0.0004160442,0.00019362933,0.00012219095,0.00018625287,0.00026890286,0.00019010268,0.00014518884,0.00022626315,2.1556163e-7],"study_design_candidate":"bench_or_experimental","study_design_consensus":null,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_system_candidate":false,"about_ca_system_consensus":false,"study_design_scores_codex":[0.00036799558,0.000020654294,0.011005265,0.00023465916,0.000105893945,0.000003257852,0.00020282817,0.0000021110145,0.9874218,0.000017856288,0.0002478787,0.00036976513],"study_design_scores_gemma":[0.0031267444,0.0004032282,0.57934546,0.00046422952,0.00037336804,0.00048323118,0.00046588204,0.000733795,0.39804947,0.00036627438,0.015437415,0.0007508894],"about_ca_topic_score_codex":0.00025327216,"about_ca_topic_score_gemma":0.000048505695,"teacher_disagreement_score":0.5893724,"about_ca_system_score_codex":0.000027364142,"about_ca_system_score_gemma":0.000045309458,"threshold_uncertainty_score":0.78959745},"labels":[],"label_agreement":null},{"id":"W2771328279","doi":"10.1107/s2053229617017168","title":"A chiral diamine: practical implications of a three-stereoisomer cocrystallization","year":2017,"lang":"en","type":"article","venue":"Acta Crystallographica Section C Structural Chemistry","topic":"Crystallography and molecular interactions","field":"Chemistry","cited_by":3,"is_retracted":false,"has_abstract":true,"route_ca_aff":true,"route_ca_fund":false,"route_ca_venue":false,"route_about_ca":false,"ca_institutions":"University of British Columbia","funders":"","keywords":"Diamine; Stereochemistry; Chemistry; Organic chemistry","score_opus":0.01901790750872081,"score_gpt":0.2888395367606966,"score_spread":0.26982162925197584,"validation_status":"score_only:v0-immature-baseline","prediction":{"id":"W2771328279","genre_codex":"empirical","genre_gemma":"empirical","domain_codex":null,"domain_gemma":null,"model_version":"codex-gemma-dda1882f352a","genre_candidate":"empirical","genre_consensus":"empirical","domain_candidate":null,"domain_consensus":null,"prediction_status":"machine_predicted_unvalidated","genre_scores_codex":[0.97564673,0.00005167635,0.0008540276,0.0010281685,0.00026832006,0.00016392887,0.00024764423,0.00019785299,0.021541629],"genre_scores_gemma":[0.9980961,0.000057581547,0.0005358124,0.000037706333,0.00037893988,0.0000838051,0.00039572467,0.00005590713,0.00035839717],"study_design_codex":"bench_or_experimental","study_design_gemma":"observational","domain_scores_codex":[0.99781203,0.000019685956,0.0006554251,0.0006693854,0.00038337006,0.0004601218],"domain_scores_gemma":[0.9968054,0.000109597044,0.00095131557,0.0015476978,0.00035445867,0.0002314819],"candidate_categories":["metaepi_narrow","insufficient_payload"],"consensus_categories":[],"category_scores_codex":[0.00009275405,0.00041771997,0.00040581304,0.00013289087,0.0009862687,0.00025124094,0.0006346622,0.00044158963,0.0019541485],"category_scores_gemma":[0.00038470965,0.0004224809,0.00051770895,0.00027540646,0.000641448,0.00063246285,0.00022342496,0.00063766155,3.3872328e-7],"study_design_candidate":"bench_or_experimental","study_design_consensus":null,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_system_candidate":false,"about_ca_system_consensus":false,"study_design_scores_codex":[0.000115360504,0.00009139256,0.022410745,0.00022639375,0.00027321174,0.000007628075,0.000062091385,0.000018147377,0.9758875,0.0002854826,0.000250405,0.00037168874],"study_design_scores_gemma":[0.0075240824,0.00031546346,0.4288608,0.0006729823,0.0014770709,0.0025620149,0.0012590099,0.0025591666,0.31644982,0.026509449,0.20733887,0.00447123],"about_ca_topic_score_codex":0.00018277684,"about_ca_topic_score_gemma":0.00025233426,"teacher_disagreement_score":0.6594376,"about_ca_system_score_codex":0.00007283109,"about_ca_system_score_gemma":0.000100393685,"threshold_uncertainty_score":0.9998227},"labels":[],"label_agreement":null},{"id":"W2904686474","doi":"10.1107/s2053229618017734","title":"A quarter of a century after its synthesis and with &gt;200 papers based on its use, `Co(CO<sub>3</sub>)<sub>0.5</sub>(OH)·0.11H<sub>2</sub>O′ proves to be Co<sub>6</sub>(CO<sub>3</sub>)<sub>2</sub>(OH)<sub>8</sub>·H<sub>2</sub>O from synchrotron powder diffraction data","year":2018,"lang":"en","type":"article","venue":"Acta Crystallographica Section C Structural Chemistry","topic":"X-ray Diffraction in Crystallography","field":"Materials Science","cited_by":29,"is_retracted":false,"has_abstract":true,"route_ca_aff":false,"route_ca_fund":false,"route_ca_venue":false,"route_about_ca":true,"ca_institutions":"","funders":"Council for Scientific and Industrial Research, South Africa","keywords":"Quarter (Canadian coin); History; Archaeology","score_opus":0.013958704463609821,"score_gpt":0.23587662404609072,"score_spread":0.2219179195824809,"validation_status":"score_only:v0-immature-baseline","prediction":{"id":"W2904686474","genre_codex":"empirical","genre_gemma":"empirical","domain_codex":null,"domain_gemma":null,"model_version":"codex-gemma-dda1882f352a","genre_candidate":"empirical","genre_consensus":"empirical","domain_candidate":null,"domain_consensus":null,"prediction_status":"machine_predicted_unvalidated","genre_scores_codex":[0.97614884,0.00056852365,0.00034447672,0.0011367238,0.0035868862,0.006394491,0.009060696,0.002436537,0.00032280333],"genre_scores_gemma":[0.9826728,0.002829149,0.0003421898,0.0017540676,0.0035565696,0.002537085,0.0047777873,0.001521707,0.000008616072],"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","domain_scores_codex":[0.9670536,0.0023661999,0.0062670317,0.010701442,0.0069697862,0.006641956],"domain_scores_gemma":[0.9761769,0.0032422873,0.005951951,0.0077701784,0.002987808,0.003870863],"candidate_categories":["metaepi_narrow","sts","scholarly_communication","research_integrity"],"consensus_categories":["metaepi_narrow","sts","research_integrity"],"category_scores_codex":[0.0028183868,0.006942764,0.005492509,0.0038261968,0.0035455301,0.0032455977,0.0043628737,0.0050594397,0.000314486],"category_scores_gemma":[0.0022715433,0.007077462,0.0026007548,0.0065870653,0.004391285,0.007950785,0.0015882467,0.0055199685,0.00015851496],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_system_candidate":false,"about_ca_system_consensus":false,"study_design_scores_codex":[0.00907728,0.001588193,0.003896182,0.0022663814,0.002189974,0.00035118716,0.0011202585,0.00033500075,0.9699576,0.000012285502,0.0050112456,0.004194416],"study_design_scores_gemma":[0.0063449363,0.0018371978,0.0587121,0.0021964475,0.002238471,0.0008761116,0.0015558816,0.00085518905,0.9159418,0.00019619905,0.0021356344,0.0071100723],"about_ca_topic_score_codex":0.00021016564,"about_ca_topic_score_gemma":0.0015891859,"teacher_disagreement_score":0.054815914,"about_ca_system_score_codex":0.0022357323,"about_ca_system_score_gemma":0.0015315677,"threshold_uncertainty_score":0.9983182},"labels":[],"label_agreement":null},{"id":"W2914035834","doi":"10.1107/s2053229619001396","title":"Crystal structure, shape analysis and bioactivity of new Li<sup>I</sup>, Na<sup>I</sup> and Mg<sup>II</sup> complexes with 1,10-phenanthroline and 2-(3,4-dichlorophenyl)acetic acid","year":2019,"lang":"en","type":"article","venue":"Acta Crystallographica Section C Structural Chemistry","topic":"Metal-Organic Frameworks: Synthesis and Applications","field":"Chemistry","cited_by":9,"is_retracted":false,"has_abstract":true,"route_ca_aff":true,"route_ca_fund":false,"route_ca_venue":false,"route_about_ca":false,"ca_institutions":"University of Windsor","funders":"","keywords":"Chemistry; Denticity; Deprotonation; Phenanthroline; Medicinal chemistry; Crystal structure; Magnesium; Acetic acid; Sodium; Stereochemistry; Chelation; Crystallography; Ion; Inorganic chemistry","score_opus":0.007791686227733479,"score_gpt":0.2181070338759783,"score_spread":0.2103153476482448,"validation_status":"score_only:v0-immature-baseline","prediction":{"id":"W2914035834","genre_codex":"empirical","genre_gemma":"empirical","domain_codex":null,"domain_gemma":null,"model_version":"codex-gemma-dda1882f352a","genre_candidate":"empirical","genre_consensus":"empirical","domain_candidate":null,"domain_consensus":null,"prediction_status":"machine_predicted_unvalidated","genre_scores_codex":[0.99686205,0.00091659673,0.00022677294,0.00033512892,0.000025403791,0.0003942764,0.0006504941,0.00021363053,0.00037566028],"genre_scores_gemma":[0.9965235,0.00036867877,0.0015584737,0.000058703376,0.00036986283,0.00003211209,0.00045754615,0.00012146346,0.00050966284],"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","domain_scores_codex":[0.9954199,0.00007887554,0.0010475842,0.0018008241,0.00079497433,0.0008577982],"domain_scores_gemma":[0.9965535,0.00038687378,0.0007660967,0.0013184607,0.0003003965,0.0006747004],"candidate_categories":["metaepi_narrow","insufficient_payload"],"consensus_categories":[],"category_scores_codex":[0.00020727159,0.0010971561,0.0015610202,0.00034792518,0.00070191524,0.00030757216,0.00053980993,0.00096207345,0.005695213],"category_scores_gemma":[0.0001801717,0.0009430995,0.000377669,0.0017242003,0.001180505,0.00056758145,0.00045426737,0.0011291631,5.414799e-7],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_system_candidate":false,"about_ca_system_consensus":false,"study_design_scores_codex":[0.000411937,0.00009386196,0.02032958,0.00086791033,0.0020115597,0.0000056337162,0.00081141305,0.00080088555,0.97304225,0.000035989066,0.00011669739,0.0014722678],"study_design_scores_gemma":[0.014050191,0.001077944,0.07415582,0.0011967293,0.012106979,0.0030290599,0.016958214,0.23613025,0.613702,0.0058900304,0.013362998,0.008339787],"about_ca_topic_score_codex":0.0004136711,"about_ca_topic_score_gemma":0.000052063046,"teacher_disagreement_score":0.35934028,"about_ca_system_score_codex":0.00008987914,"about_ca_system_score_gemma":0.00013624511,"threshold_uncertainty_score":0.99930197},"labels":[],"label_agreement":null},{"id":"W2951113309","doi":"10.1107/s2053229614013801","title":"The effect of coordinated water on the connectivity of uranium(IV) sulfate<i>x</i>-hydrate: [U(SO<sub>4</sub>)<sub>2</sub>(H<sub>2</sub>O)<sub>5</sub>]·H<sub>2</sub>O and [U(SO<sub>4</sub>)<sub>2</sub>(H<sub>2</sub>O)<sub>6</sub>]·2H<sub>2</sub>O, and a comparison with other known structures","year":2014,"lang":"en","type":"article","venue":"Acta Crystallographica Section C Structural Chemistry","topic":"Radioactive element chemistry and processing","field":"Chemistry","cited_by":5,"is_retracted":false,"has_abstract":true,"route_ca_aff":true,"route_ca_fund":false,"route_ca_venue":false,"route_about_ca":false,"ca_institutions":"University of British Columbia","funders":"","keywords":"Sulfate; Hydrate; Uranium; Chemistry; Anhydrous; Molecule; Crystallography; Raman spectroscopy; Crystal structure; Hydrogen bond; Solvent; Inorganic chemistry; Materials science; Organic chemistry","score_opus":0.0055613497945548795,"score_gpt":0.2095060980552505,"score_spread":0.2039447482606956,"validation_status":"score_only:v0-immature-baseline","prediction":{"id":"W2951113309","genre_codex":"empirical","genre_gemma":"empirical","domain_codex":null,"domain_gemma":null,"model_version":"codex-gemma-dda1882f352a","genre_candidate":"empirical","genre_consensus":"empirical","domain_candidate":null,"domain_consensus":null,"prediction_status":"machine_predicted_unvalidated","genre_scores_codex":[0.9808255,0.0028130477,0.00048703427,0.0012161139,0.0025994903,0.0057689724,0.0028676288,0.0026134348,0.00080877036],"genre_scores_gemma":[0.98238987,0.004549853,0.00009359038,0.00085871574,0.004142614,0.001787618,0.0038492568,0.0023072234,0.000021237165],"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","domain_scores_codex":[0.95947117,0.0038264052,0.008892392,0.01110768,0.007187865,0.009514467],"domain_scores_gemma":[0.9687649,0.006387525,0.009295499,0.0077018696,0.0037715796,0.00407864],"candidate_categories":["metaepi_narrow","sts","scholarly_communication","open_science","research_integrity"],"consensus_categories":["metaepi_narrow","sts","research_integrity"],"category_scores_codex":[0.0058889287,0.011100759,0.009745481,0.002221333,0.008184692,0.0039258753,0.0057280506,0.00782818,0.00012782414],"category_scores_gemma":[0.0024300416,0.009428029,0.004400037,0.0072814533,0.009891706,0.0043266825,0.002758759,0.01295616,0.00006313798],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_system_candidate":false,"about_ca_system_consensus":false,"study_design_scores_codex":[0.0116725005,0.0013687207,0.0073698554,0.0075496505,0.006620185,0.00035169558,0.0020256783,0.0012299382,0.9317939,0.00006621794,0.0031295693,0.02682203],"study_design_scores_gemma":[0.016277302,0.002245343,0.007075549,0.0032082598,0.0043730615,0.002488282,0.0021290022,0.002254577,0.9467269,0.0016206501,0.0014036512,0.010197406],"about_ca_topic_score_codex":0.00023455282,"about_ca_topic_score_gemma":0.0013564038,"teacher_disagreement_score":0.016624626,"about_ca_system_score_codex":0.002738139,"about_ca_system_score_gemma":0.0017760756,"threshold_uncertainty_score":0.99965143},"labels":[],"label_agreement":null},{"id":"W2978190069","doi":"10.1107/s2053229619013019","title":"A new polymorph of phenylselenium trichloride","year":2019,"lang":"en","type":"article","venue":"Acta Crystallographica Section C Structural Chemistry","topic":"Crystallography and molecular interactions","field":"Chemistry","cited_by":3,"is_retracted":false,"has_abstract":true,"route_ca_aff":true,"route_ca_fund":false,"route_ca_venue":false,"route_about_ca":false,"ca_institutions":"University of Winnipeg","funders":"","keywords":"Trihalide; Dimer; Non-covalent interactions; Chemistry; Crystallography; Density functional theory; Stereochemistry; Hydrogen bond; Computational chemistry; Molecule; Organic chemistry; Halide","score_opus":0.004950005062466734,"score_gpt":0.2145673745754614,"score_spread":0.20961736951299467,"validation_status":"score_only:v0-immature-baseline","prediction":{"id":"W2978190069","genre_codex":"empirical","genre_gemma":"empirical","domain_codex":null,"domain_gemma":null,"model_version":"codex-gemma-dda1882f352a","genre_candidate":"empirical","genre_consensus":"empirical","domain_candidate":null,"domain_consensus":null,"prediction_status":"machine_predicted_unvalidated","genre_scores_codex":[0.96598905,0.00019865173,0.0001483749,0.00011511813,0.00053165446,0.00011746839,0.00007423198,0.0002331262,0.032592304],"genre_scores_gemma":[0.994478,0.000043139025,0.00042782494,0.000038014885,0.00044024264,0.000013913169,0.00013983769,0.000051806655,0.0043672305],"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","domain_scores_codex":[0.9978851,0.000014953932,0.00058418803,0.0006188242,0.00044260614,0.0004543295],"domain_scores_gemma":[0.99835354,0.00009740918,0.00039793496,0.00073527376,0.00015761005,0.0002582318],"candidate_categories":["metaepi_narrow","insufficient_payload"],"consensus_categories":[],"category_scores_codex":[0.00005857031,0.00040264137,0.00042792523,0.00017843647,0.00012048313,0.000056201865,0.00043353444,0.00040022045,0.017069092],"category_scores_gemma":[0.00005190486,0.00040751408,0.0006284956,0.0008267411,0.00011121843,0.00025678478,0.000099695884,0.000615519,0.0000016279006],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_system_candidate":false,"about_ca_system_consensus":false,"study_design_scores_codex":[0.00022481337,0.000028615923,0.0038149399,0.00024382655,0.00026771097,0.000005051186,0.00007131388,0.00002667539,0.9938498,0.0000333099,0.0009163209,0.00051759195],"study_design_scores_gemma":[0.0025657495,0.0000859039,0.0034917153,0.00014650491,0.00023373484,0.000543988,0.0008047676,0.00013016563,0.84849536,0.0008100304,0.141666,0.0010260926],"about_ca_topic_score_codex":0.00034144826,"about_ca_topic_score_gemma":0.000021051732,"teacher_disagreement_score":0.14535448,"about_ca_system_score_codex":0.000063952626,"about_ca_system_score_gemma":0.00012452618,"threshold_uncertainty_score":0.9998377},"labels":[],"label_agreement":null},{"id":"W3081284813","doi":"10.1107/s2053229620010931","title":"Crystallographic evidence for unintended benzisothiazolinone 1-oxide formation from benzothiazinones through oxidation","year":2020,"lang":"en","type":"article","venue":"Acta Crystallographica Section C Structural Chemistry","topic":"Phenothiazines and Benzothiazines Synthesis and Activities","field":"Biochemistry, Genetics and Molecular Biology","cited_by":10,"is_retracted":false,"has_abstract":true,"route_ca_aff":true,"route_ca_fund":false,"route_ca_venue":false,"route_about_ca":false,"ca_institutions":"University of British Columbia","funders":"","keywords":"Sulfone; Chemistry; Sulfoxide; Trifluoromethyl; Medicinal chemistry; Stereochemistry; Piperidine; Oxide; Ring (chemistry); Organic chemistry","score_opus":0.040574721980053234,"score_gpt":0.27095214330402084,"score_spread":0.2303774213239676,"validation_status":"score_only:v0-immature-baseline","prediction":{"id":"W3081284813","genre_codex":"empirical","genre_gemma":"empirical","domain_codex":null,"domain_gemma":null,"model_version":"codex-gemma-dda1882f352a","genre_candidate":"empirical","genre_consensus":"empirical","domain_candidate":null,"domain_consensus":null,"prediction_status":"machine_predicted_unvalidated","genre_scores_codex":[0.9873855,0.00093593274,0.007824196,0.002432022,0.0002715412,0.00048500104,0.00027357138,0.00015055026,0.00024167463],"genre_scores_gemma":[0.99286854,0.000585867,0.002061835,0.0009673777,0.0018036657,0.00011498927,0.0014765429,0.00006658825,0.000054586904],"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","domain_scores_codex":[0.9976362,0.000062846564,0.000603519,0.0008857645,0.00032873615,0.00048292015],"domain_scores_gemma":[0.9984934,0.000117121315,0.00042504608,0.00044913244,0.00031266944,0.0002026508],"candidate_categories":["metaepi_narrow"],"consensus_categories":[],"category_scores_codex":[0.0001190387,0.0005057343,0.0004154921,0.00005478025,0.0004103511,0.000158855,0.00043600993,0.00048267926,0.00011515709],"category_scores_gemma":[0.00041375856,0.00047852402,0.0004655898,0.00040071536,0.00026563305,0.00015438617,0.00013610863,0.00027878402,4.171819e-7],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_system_candidate":false,"about_ca_system_consensus":false,"study_design_scores_codex":[0.00063854764,0.000025774065,0.00097085885,0.0002073609,0.00016247442,0.0000012520017,0.00019079361,0.000060657512,0.995746,0.000035511886,0.0017200129,0.00024071835],"study_design_scores_gemma":[0.001959563,0.00045077497,0.008017107,0.00017378721,0.00027205312,0.00005626842,0.0013610438,0.0012693978,0.8963576,0.0030172996,0.08569866,0.001366443],"about_ca_topic_score_codex":0.00014238918,"about_ca_topic_score_gemma":0.000058894046,"teacher_disagreement_score":0.099388435,"about_ca_system_score_codex":0.000031816,"about_ca_system_score_gemma":0.000074250485,"threshold_uncertainty_score":0.99976665},"labels":[],"label_agreement":null},{"id":"W3092206027","doi":"10.1107/s205322962001308x","title":"Platinum(II) complex with 4-nitro-<i>N</i>-(pyridin-2-ylmethylidene)aniline: synthesis, characterization, crystal structure and antioxidant activity","year":2020,"lang":"en","type":"article","venue":"Acta Crystallographica Section C Structural Chemistry","topic":"Metal complexes synthesis and properties","field":"Medicine","cited_by":0,"is_retracted":false,"has_abstract":true,"route_ca_aff":true,"route_ca_fund":false,"route_ca_venue":false,"route_about_ca":false,"ca_institutions":"University of Toronto","funders":"","keywords":"Schiff base; Denticity; Chemistry; Aniline; Crystal structure; Acetonitrile; Ligand (biochemistry); Molecule; Platinum; Nitro; Medicinal chemistry; Hydrogen bond; Crystallography; Stereochemistry; Organic chemistry; Catalysis; Alkyl","score_opus":0.020593543621004483,"score_gpt":0.22612017616949084,"score_spread":0.20552663254848635,"validation_status":"score_only:v0-immature-baseline","prediction":{"id":"W3092206027","genre_codex":"empirical","genre_gemma":"empirical","domain_codex":null,"domain_gemma":null,"model_version":"codex-gemma-dda1882f352a","genre_candidate":"empirical","genre_consensus":"empirical","domain_candidate":null,"domain_consensus":null,"prediction_status":"machine_predicted_unvalidated","genre_scores_codex":[0.99489135,0.00009929431,0.00014342068,0.0035381333,0.00007936719,0.0004370775,0.0002694095,0.00027051926,0.0002714516],"genre_scores_gemma":[0.997308,0.000078416764,0.0009826908,0.0006216861,0.00064313295,0.000024589035,0.00019771587,0.000075111784,0.00006861204],"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","domain_scores_codex":[0.99759513,0.00009252207,0.000469456,0.0008437847,0.00055142416,0.0004476768],"domain_scores_gemma":[0.99838865,0.00011283989,0.00035264005,0.00040047703,0.00031358274,0.00043178652],"candidate_categories":["metaepi_narrow","insufficient_payload"],"consensus_categories":[],"category_scores_codex":[0.000097552875,0.00057782495,0.00079728675,0.000093038936,0.0005919255,0.0001435704,0.00019401022,0.0002951259,0.0010109963],"category_scores_gemma":[0.00029504884,0.0004346949,0.00018320749,0.0006136923,0.00038502214,0.00036198978,0.00015784813,0.00063933356,1.978567e-7],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_system_candidate":false,"about_ca_system_consensus":false,"study_design_scores_codex":[0.0012673278,0.000026753529,0.008849172,0.0005944522,0.00027442476,0.0000144397045,0.00017581494,0.0000044153885,0.98797685,0.0000035525688,0.000116971205,0.0006958183],"study_design_scores_gemma":[0.0016260159,0.0006036464,0.36723107,0.00018738177,0.0005078647,0.001375963,0.00025522578,0.0016395515,0.6101214,0.000068355264,0.015407219,0.0009762913],"about_ca_topic_score_codex":0.00003941518,"about_ca_topic_score_gemma":0.0000093898125,"teacher_disagreement_score":0.37785545,"about_ca_system_score_codex":0.000048741684,"about_ca_system_score_gemma":0.00009231424,"threshold_uncertainty_score":0.9999022},"labels":[],"label_agreement":null},{"id":"W3110352971","doi":"10.1107/s2053229620014916","title":"Dibenzoate esters of <i>cis</i>-tetralin-2,3-diol as analogs of (–)-epigallocatechin gallate: synthesis and crystal structure of anticancer drug candidates","year":2020,"lang":"en","type":"article","venue":"Acta Crystallographica Section C Structural Chemistry","topic":"Tea Polyphenols and Effects","field":"Medicine","cited_by":1,"is_retracted":false,"has_abstract":true,"route_ca_aff":true,"route_ca_fund":false,"route_ca_venue":false,"route_about_ca":false,"ca_institutions":"McGill University","funders":"","keywords":"Chemistry; Stereochemistry; Stacking; Organic chemistry","score_opus":0.005829714263714281,"score_gpt":0.22504964746901404,"score_spread":0.21921993320529976,"validation_status":"score_only:v0-immature-baseline","prediction":{"id":"W3110352971","genre_codex":"empirical","genre_gemma":"empirical","domain_codex":null,"domain_gemma":null,"model_version":"codex-gemma-dda1882f352a","genre_candidate":"empirical","genre_consensus":"empirical","domain_candidate":null,"domain_consensus":null,"prediction_status":"machine_predicted_unvalidated","genre_scores_codex":[0.998239,0.0003549994,0.000009982977,0.00054443267,0.00009298929,0.00029885783,0.00025110785,0.0000655651,0.00014307877],"genre_scores_gemma":[0.9992693,0.00017632758,0.00020773,0.00008946567,0.00013386882,0.000005155755,0.000060878778,0.000042055493,0.0000151824715],"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","domain_scores_codex":[0.99797297,0.000049206257,0.0006940455,0.00049945037,0.0004523909,0.00033196076],"domain_scores_gemma":[0.99846697,0.00016830268,0.000529411,0.0003458934,0.00018647804,0.00030293336],"candidate_categories":["metaepi_narrow"],"consensus_categories":[],"category_scores_codex":[0.000083520186,0.0003814441,0.0009100461,0.00011855433,0.00006843889,0.000016955491,0.00019387255,0.00028034413,0.0002853439],"category_scores_gemma":[0.00022838282,0.00032079697,0.00026393041,0.00066476467,0.00054858136,0.00013426866,0.00009227121,0.00040686192,3.7924842e-8],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_system_candidate":false,"about_ca_system_consensus":false,"study_design_scores_codex":[0.0008429419,0.000021988722,0.045827664,0.002347879,0.0004004494,0.000008973954,0.00046365324,0.000028499642,0.94974524,0.0000057030024,0.00009872309,0.00020831008],"study_design_scores_gemma":[0.0012236264,0.00029848042,0.07580927,0.00031557048,0.00044296833,0.00017513226,0.00047938817,0.00027998205,0.9203366,0.0001789434,0.00013583181,0.00032417278],"about_ca_topic_score_codex":0.0005417475,"about_ca_topic_score_gemma":0.00003175707,"teacher_disagreement_score":0.029981608,"about_ca_system_score_codex":0.000029469404,"about_ca_system_score_gemma":0.000099963225,"threshold_uncertainty_score":0.9999244},"labels":[],"label_agreement":null},{"id":"W3176778003","doi":"10.1107/s2053229621006094","title":"Crystal structure and computational study of an oxo-bridged bis-titanium(III) complex","year":2021,"lang":"en","type":"article","venue":"Acta Crystallographica Section C Structural Chemistry","topic":"Organometallic Complex Synthesis and Catalysis","field":"Chemistry","cited_by":0,"is_retracted":false,"has_abstract":true,"route_ca_aff":true,"route_ca_fund":true,"route_ca_venue":false,"route_about_ca":false,"ca_institutions":"University of Winnipeg","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Monoclinic crystal system; Tetrahydrofuran; Crystallography; Degenerate energy levels; Crystal structure; Singlet state; Atom (system on chip); Titanium; Crystal (programming language); Chemistry; Materials science; Physics; Atomic physics; Quantum mechanics; Organic chemistry","score_opus":0.012332632716086077,"score_gpt":0.23461312873429502,"score_spread":0.22228049601820893,"validation_status":"score_only:v0-immature-baseline","prediction":{"id":"W3176778003","genre_codex":"empirical","genre_gemma":"empirical","domain_codex":null,"domain_gemma":null,"model_version":"codex-gemma-dda1882f352a","genre_candidate":"empirical","genre_consensus":"empirical","domain_candidate":null,"domain_consensus":null,"prediction_status":"machine_predicted_unvalidated","genre_scores_codex":[0.99805844,0.00010931954,0.000031120595,0.00006746661,0.0000730109,0.00010267546,0.0003046124,0.0001375435,0.0011158205],"genre_scores_gemma":[0.9978962,0.000010922648,0.00052059535,0.000024401234,0.00030469152,0.000010478124,0.0009885504,0.000050173876,0.00019397019],"study_design_codex":"bench_or_experimental","study_design_gemma":"observational","domain_scores_codex":[0.99736387,0.0000613158,0.00069675915,0.0008957,0.00062333397,0.00035899624],"domain_scores_gemma":[0.9982142,0.00012598402,0.00037695357,0.000679878,0.0003525242,0.00025047635],"candidate_categories":["metaepi_narrow","insufficient_payload"],"consensus_categories":[],"category_scores_codex":[0.00008216574,0.00045217524,0.0006403483,0.00010819112,0.0003652393,0.00015452584,0.0003321049,0.00026614266,0.016421795],"category_scores_gemma":[0.00006375225,0.00045759563,0.00021300578,0.0007247178,0.0002544958,0.00027404868,0.00020963192,0.0004304378,6.2800325e-8],"study_design_candidate":"bench_or_experimental","study_design_consensus":null,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_system_candidate":false,"about_ca_system_consensus":false,"study_design_scores_codex":[0.00008758207,0.0002002477,0.0046203085,0.00021582897,0.0004649797,0.000022772323,0.0002849632,0.00025015726,0.99309653,0.000010765367,0.000029381927,0.00071646064],"study_design_scores_gemma":[0.013490938,0.0005437283,0.5198755,0.00016231193,0.0018808628,0.0041743508,0.03605668,0.008588894,0.39062172,0.003251189,0.017002162,0.0043516527],"about_ca_topic_score_codex":0.00012966273,"about_ca_topic_score_gemma":0.00014658227,"teacher_disagreement_score":0.60247487,"about_ca_system_score_codex":0.000066529676,"about_ca_system_score_gemma":0.00009966345,"threshold_uncertainty_score":0.99978757},"labels":[],"label_agreement":null},{"id":"W3203537228","doi":"10.1107/s2053229621009177","title":"Crystal and molecular structures of some phosphane-substituted cymantrenes [(C<sub>5</sub>H<sub>4</sub> <i>X</i>)Mn(CO)<i>LL</i>′] (<i>X</i> = H or Cl, <i>L</i> = CO, <i>L</i>′ = PPh<sub>3</sub> or PCy<sub>3</sub>, and <i>LL</i>' = Ph<sub>2</sub>PCH<sub>2</sub>CH<sub>2</sub>PPh<sub>2</sub>)","year":2021,"lang":"en","type":"article","venue":"Acta Crystallographica Section C Structural Chemistry","topic":"Organometallic Complex Synthesis and Catalysis","field":"Chemistry","cited_by":1,"is_retracted":false,"has_abstract":true,"route_ca_aff":true,"route_ca_fund":false,"route_ca_venue":false,"route_about_ca":false,"ca_institutions":"Wilfrid Laurier University","funders":"","keywords":"Manganese; Cyclopentadienyl complex; Tetrahydrofuran; Crystal structure; Chemistry; Chlorine; Medicinal chemistry; Bond length; Chlorine atom; Molecule; Crystallography; Catalysis; Organic chemistry","score_opus":0.009054016672504476,"score_gpt":0.21695620556777687,"score_spread":0.2079021888952724,"validation_status":"score_only:v0-immature-baseline","prediction":{"id":"W3203537228","genre_codex":"empirical","genre_gemma":"empirical","domain_codex":null,"domain_gemma":null,"model_version":"codex-gemma-dda1882f352a","genre_candidate":"empirical","genre_consensus":"empirical","domain_candidate":null,"domain_consensus":null,"prediction_status":"machine_predicted_unvalidated","genre_scores_codex":[0.97279716,0.009362109,0.00028674016,0.00091650366,0.0025388286,0.0030942045,0.0076640975,0.0027210242,0.00061934796],"genre_scores_gemma":[0.9571532,0.024907226,0.0002546116,0.0018588775,0.0039267475,0.0010915042,0.008736305,0.002022001,0.00004949932],"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","domain_scores_codex":[0.9634029,0.0014137204,0.008825081,0.011278522,0.0069689755,0.008110783],"domain_scores_gemma":[0.9748514,0.0025731733,0.00670359,0.007701763,0.0031178235,0.005052197],"candidate_categories":["metaepi_narrow","sts","scholarly_communication","research_integrity"],"consensus_categories":["metaepi_narrow","sts","research_integrity"],"category_scores_codex":[0.0020886643,0.009402485,0.009154005,0.002410662,0.0045003565,0.002985356,0.00485263,0.006492427,0.00063469383],"category_scores_gemma":[0.0019940552,0.009698216,0.005349291,0.009275431,0.006019796,0.004395646,0.0035074323,0.007525594,0.000057836678],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_system_candidate":false,"about_ca_system_consensus":false,"study_design_scores_codex":[0.004580376,0.0014755165,0.0011264695,0.0059665665,0.006388687,0.0023143417,0.0007861668,0.00036633512,0.9505557,0.00007033527,0.004759675,0.021609852],"study_design_scores_gemma":[0.01120703,0.0006789342,0.0016902344,0.0016675065,0.0055940757,0.006641574,0.0017744164,0.00038772912,0.9533942,0.0014715258,0.0052701733,0.0102226],"about_ca_topic_score_codex":0.00014788234,"about_ca_topic_score_gemma":0.0012291309,"teacher_disagreement_score":0.015643915,"about_ca_system_score_codex":0.001733467,"about_ca_system_score_gemma":0.0028110913,"threshold_uncertainty_score":0.9980496},"labels":[],"label_agreement":null},{"id":"W338776190","doi":"10.1107/s205322961500813x","title":"Partial conversion of thioamide into nitrile in a copper(II) complex of 2,6-diacetylpyridine bis(thiosemicarbazone), a drug prototype for Alzheimer's disease","year":2015,"lang":"en","type":"article","venue":"Acta Crystallographica Section C Structural Chemistry","topic":"Metal complexes synthesis and properties","field":"Medicine","cited_by":4,"is_retracted":false,"has_abstract":true,"route_ca_aff":true,"route_ca_fund":false,"route_ca_venue":false,"route_about_ca":false,"ca_institutions":"Simon Fraser University","funders":"","keywords":"Chemistry; Thioamide; Semicarbazone; Nitrile; Imine; Ligand (biochemistry); Crystal structure; Pyridine; Ring (chemistry); Stereochemistry; Copper; Chelation; Schiff base; Hydrogen bond; Crystallography; Medicinal chemistry; Molecule; Inorganic chemistry; Organic chemistry; Catalysis","score_opus":0.044343150995850525,"score_gpt":0.28050210230209743,"score_spread":0.23615895130624692,"validation_status":"score_only:v0-immature-baseline","prediction":{"id":"W338776190","genre_codex":"empirical","genre_gemma":"empirical","domain_codex":null,"domain_gemma":null,"model_version":"codex-gemma-dda1882f352a","genre_candidate":"empirical","genre_consensus":"empirical","domain_candidate":null,"domain_consensus":null,"prediction_status":"machine_predicted_unvalidated","genre_scores_codex":[0.9968513,0.0007909187,0.000008506104,0.00056736043,0.00013572969,0.0011461017,0.000068948204,0.00005241303,0.0003787262],"genre_scores_gemma":[0.9985921,0.000042283147,0.00072452554,0.000055471115,0.00017334173,0.00012425701,0.00020853021,0.000030810967,0.000048707647],"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","domain_scores_codex":[0.9982071,0.000067447756,0.0006518272,0.00039051642,0.00040566188,0.0002774788],"domain_scores_gemma":[0.99849415,0.00010030418,0.00033836116,0.0003898481,0.00039140004,0.00028596263],"candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.00029216887,0.00027507465,0.00064945524,0.0001529741,0.00009225469,0.00001163534,0.00017980223,0.00015303543,0.00013119994],"category_scores_gemma":[0.00033847988,0.00022595932,0.00029410952,0.00045149415,0.00032196328,0.00012498733,0.000107544445,0.00023559136,8.386037e-8],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_system_candidate":false,"about_ca_system_consensus":false,"study_design_scores_codex":[0.005607681,0.00009741589,0.014842218,0.0009754309,0.0001645633,0.0000029278197,0.0003365996,0.000011766997,0.9768774,0.000012214951,0.0009887303,0.00008308153],"study_design_scores_gemma":[0.006979258,0.0011552657,0.019639933,0.0005607907,0.0007843683,0.0000725909,0.00105507,0.0030571423,0.9428091,0.0010326819,0.022156881,0.00069691177],"about_ca_topic_score_codex":0.00027846382,"about_ca_topic_score_gemma":0.000010816148,"teacher_disagreement_score":0.034068264,"about_ca_system_score_codex":0.000054731812,"about_ca_system_score_gemma":0.00022792783,"threshold_uncertainty_score":0.92143536},"labels":[],"label_agreement":null},{"id":"W4256111394","doi":"10.1107/s2053229617001589","title":"NMR Crystallography","year":2017,"lang":"en","type":"editorial","venue":"Acta Crystallographica Section C Structural Chemistry","topic":"Molecular spectroscopy and chirality","field":"Chemistry","cited_by":23,"is_retracted":false,"has_abstract":true,"route_ca_aff":true,"route_ca_fund":false,"route_ca_venue":false,"route_about_ca":false,"ca_institutions":"University of Ottawa","funders":"","keywords":"Crystallography; Scope (computer science); Chemistry; Materials science; Computer science; Programming language","score_opus":0.006067144343741466,"score_gpt":0.2512043896279875,"score_spread":0.24513724528424605,"validation_status":"score_only:v0-immature-baseline","prediction":{"id":"W4256111394","genre_codex":"editorial","genre_gemma":"empirical","domain_codex":null,"domain_gemma":null,"model_version":"codex-gemma-dda1882f352a","genre_candidate":"editorial","genre_consensus":null,"domain_candidate":null,"domain_consensus":null,"prediction_status":"machine_predicted_unvalidated","genre_scores_codex":[0.12759599,0.0013690286,0.00003290133,0.00023342892,0.73543495,0.00036161634,0.0026448688,0.0016857828,0.13064143],"genre_scores_gemma":[0.52726257,0.00045638398,0.000093310606,0.000019193632,0.46391863,0.00008180311,0.0038934362,0.00018550312,0.004089174],"study_design_codex":"bench_or_experimental","study_design_gemma":"not_applicable","domain_scores_codex":[0.993664,0.000055685254,0.0010409256,0.002120112,0.0018444984,0.0012747734],"domain_scores_gemma":[0.99398977,0.00025295586,0.0015822193,0.003138862,0.00050891447,0.0005272712],"candidate_categories":["metaepi_narrow","sts","research_integrity","insufficient_payload"],"consensus_categories":["metaepi_narrow","research_integrity"],"category_scores_codex":[0.00025125578,0.001549187,0.0013053,0.00020113,0.0013739547,0.00084434566,0.002375596,0.0048063095,0.0053644767],"category_scores_gemma":[0.0007585845,0.0015838571,0.0015730031,0.00034933587,0.0009016916,0.00038482944,0.00049469166,0.004753329,0.0000014470457],"study_design_candidate":"not_applicable","study_design_consensus":null,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_system_candidate":false,"about_ca_system_consensus":false,"study_design_scores_codex":[0.00015434438,0.000035611,0.00018276491,0.0012726847,0.0005464821,0.0000728833,0.000029099761,0.0000021197613,0.5565862,0.0000027614335,0.44098926,0.00012577472],"study_design_scores_gemma":[0.001004899,0.00003720159,0.00009786555,0.00028568125,0.00038241874,0.000065285334,0.000036481582,0.000016286542,0.010775341,0.0009400054,0.9847019,0.0016566603],"about_ca_topic_score_codex":0.00027386198,"about_ca_topic_score_gemma":0.00009914556,"teacher_disagreement_score":0.5458109,"about_ca_system_score_codex":0.000292821,"about_ca_system_score_gemma":0.00047030183,"threshold_uncertainty_score":0.99992615},"labels":[],"label_agreement":null},{"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,"route_ca_aff":true,"route_ca_fund":false,"route_ca_venue":false,"route_about_ca":false,"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","score_opus":0.011789893578740985,"score_gpt":0.2659561596808154,"score_spread":0.2541662661020744,"validation_status":"score_only:v0-immature-baseline","prediction":{"id":"W4295884937","genre_codex":"empirical","genre_gemma":"empirical","domain_codex":null,"domain_gemma":null,"model_version":"codex-gemma-dda1882f352a","genre_candidate":"empirical","genre_consensus":"empirical","domain_candidate":null,"domain_consensus":null,"prediction_status":"machine_predicted_unvalidated","genre_scores_codex":[0.9972085,0.00038687332,0.00004469923,0.00017454852,0.000029618646,0.0006883578,0.0006080944,0.00047715005,0.00038217558],"genre_scores_gemma":[0.99787825,0.0002428761,0.0002713114,0.000066016095,0.00023957042,0.0004120427,0.00042273483,0.00012218872,0.0003450099],"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","domain_scores_codex":[0.99593204,0.00009068805,0.001066147,0.0013621,0.00079128105,0.0007577616],"domain_scores_gemma":[0.9974567,0.00017770783,0.0007985084,0.00096370786,0.00022911868,0.0003742433],"candidate_categories":["metaepi_narrow","sts","insufficient_payload"],"consensus_categories":[],"category_scores_codex":[0.0001999802,0.0007904613,0.0008181973,0.00023401176,0.0014142202,0.00013344163,0.0005133213,0.0003302591,0.0010889568],"category_scores_gemma":[0.00006378701,0.00083158055,0.00025128867,0.00084443367,0.00046346732,0.0004357959,0.0006350944,0.0012460357,1.5151714e-7],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_system_candidate":false,"about_ca_system_consensus":false,"study_design_scores_codex":[0.00032211558,0.0001680309,0.0068592974,0.00039279874,0.00034077026,0.000025463116,0.0020483346,0.006681289,0.9810504,0.000020514453,0.00010759895,0.0019834011],"study_design_scores_gemma":[0.03758111,0.0038962686,0.078603745,0.0005858335,0.003751053,0.010528148,0.20398569,0.19922702,0.29297978,0.039594695,0.113703586,0.015563069],"about_ca_topic_score_codex":0.00031472335,"about_ca_topic_score_gemma":0.000029499164,"teacher_disagreement_score":0.6880706,"about_ca_system_score_codex":0.00021072681,"about_ca_system_score_gemma":0.000066403285,"threshold_uncertainty_score":0.9998858},"labels":[],"label_agreement":null},{"id":"W4296014258","doi":"10.1107/s2053229622009020","title":"The centre cannot hold","year":2022,"lang":"en","type":"article","venue":"Acta Crystallographica Section C Structural Chemistry","topic":"Electronic and Structural Properties of Oxides","field":"Materials Science","cited_by":0,"is_retracted":false,"has_abstract":true,"route_ca_aff":true,"route_ca_fund":false,"route_ca_venue":false,"route_about_ca":false,"ca_institutions":"University of Alberta","funders":"","keywords":"Computer science","score_opus":0.006217093293018172,"score_gpt":0.1988950263182618,"score_spread":0.19267793302524364,"validation_status":"score_only:v0-immature-baseline","prediction":{"id":"W4296014258","genre_codex":"empirical","genre_gemma":"empirical","domain_codex":null,"domain_gemma":null,"model_version":"codex-gemma-dda1882f352a","genre_candidate":"empirical","genre_consensus":"empirical","domain_candidate":null,"domain_consensus":null,"prediction_status":"machine_predicted_unvalidated","genre_scores_codex":[0.99456865,0.0005493216,0.0000019709535,0.0023025514,0.0008204076,0.00013986045,0.000029628076,0.00019677216,0.0013908326],"genre_scores_gemma":[0.99770063,0.000032407075,0.000031420066,0.00014192442,0.0002760865,0.000035426077,0.00003367439,0.000022529308,0.0017259293],"study_design_codex":"bench_or_experimental","study_design_gemma":"not_applicable","domain_scores_codex":[0.99809915,0.00009154213,0.00029730186,0.00042504186,0.0005017413,0.0005852353],"domain_scores_gemma":[0.9991422,0.00007951633,0.00017529834,0.00041907514,0.00007584811,0.00010803382],"candidate_categories":["sts","insufficient_payload"],"consensus_categories":[],"category_scores_codex":[0.00021516831,0.00023216884,0.00016491889,0.000027009799,0.0026805948,0.0001811423,0.0006921509,0.00007464293,0.0027805646],"category_scores_gemma":[0.00005145825,0.0001600262,0.00015183724,0.00033428826,0.00029363597,0.00016788297,0.00028817853,0.00057079975,5.8874656e-7],"study_design_candidate":"bench_or_experimental","study_design_consensus":null,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_system_candidate":false,"about_ca_system_consensus":false,"study_design_scores_codex":[0.00009454144,0.000003889461,0.0002561414,0.0000141519595,0.00002042052,0.0000043337686,0.00009098014,0.0001449172,0.9967888,0.00005118307,0.0021236055,0.00040701707],"study_design_scores_gemma":[0.0012852637,0.00023143445,0.007983311,0.000012676647,0.00008589282,0.0009836897,0.005328027,0.0011227197,0.23479412,0.0064379107,0.74035764,0.0013773051],"about_ca_topic_score_codex":0.00015418789,"about_ca_topic_score_gemma":0.00005888325,"teacher_disagreement_score":0.7619947,"about_ca_system_score_codex":0.00019575212,"about_ca_system_score_gemma":0.000074436066,"threshold_uncertainty_score":0.99861777},"labels":[],"label_agreement":null},{"id":"W4324311424","doi":"10.1107/s2053229623002152","title":"Synthesis and crystal structures of halogenated oxathiazolones and an unexpected propanamide","year":2023,"lang":"en","type":"article","venue":"Acta Crystallographica Section C Structural Chemistry","topic":"Structural and Chemical Analysis of Organic and Inorganic Compounds","field":"Chemistry","cited_by":1,"is_retracted":false,"has_abstract":true,"route_ca_aff":true,"route_ca_fund":true,"route_ca_venue":false,"route_about_ca":false,"ca_institutions":"Crandall University; Saint Mary's University","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Crystal structure; Chemistry; Group (periodic table); Enantiomer; Stereochemistry; Crystallography; Organic chemistry","score_opus":0.008421926589998251,"score_gpt":0.2214609786193277,"score_spread":0.21303905202932946,"validation_status":"score_only:v0-immature-baseline","prediction":{"id":"W4324311424","genre_codex":"empirical","genre_gemma":"empirical","domain_codex":null,"domain_gemma":null,"model_version":"codex-gemma-dda1882f352a","genre_candidate":"empirical","genre_consensus":"empirical","domain_candidate":null,"domain_consensus":null,"prediction_status":"machine_predicted_unvalidated","genre_scores_codex":[0.99859875,0.0002207089,0.0000015100351,0.00018971015,0.00006341149,0.00005391556,0.00008137346,0.00036777472,0.00042281635],"genre_scores_gemma":[0.99905527,0.00023545818,0.000072751085,0.000014589592,0.00024785142,0.000012084927,0.00019779202,0.000038175178,0.00012601589],"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","domain_scores_codex":[0.9980394,0.000023681117,0.0005087368,0.00068625575,0.00033811518,0.00040381364],"domain_scores_gemma":[0.9988113,0.0001397799,0.00026646166,0.0003814686,0.00014528785,0.00025568437],"candidate_categories":["metaepi_narrow","insufficient_payload"],"consensus_categories":[],"category_scores_codex":[0.000070799295,0.0004098192,0.0005121488,0.00013019048,0.00030661008,0.00008068789,0.0002620748,0.000386586,0.0012309002],"category_scores_gemma":[0.0001686381,0.00033808837,0.00014501667,0.0007867776,0.00052768574,0.00023059236,0.00019770915,0.00036991664,1.04688844e-7],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_system_candidate":false,"about_ca_system_consensus":false,"study_design_scores_codex":[0.000086658656,0.000010085525,0.008388828,0.00033497208,0.00021148354,0.0000069330245,0.00014660631,0.00000286152,0.99001265,0.000030022686,0.000067770896,0.00070110464],"study_design_scores_gemma":[0.0006076183,0.000041228275,0.04839709,0.000053777207,0.00024793646,0.00036678434,0.0016777194,0.0008999882,0.94216704,0.004222485,0.00064041786,0.00067789346],"about_ca_topic_score_codex":0.00016163755,"about_ca_topic_score_gemma":0.000022835991,"teacher_disagreement_score":0.047845613,"about_ca_system_score_codex":0.000030779363,"about_ca_system_score_gemma":0.000032002168,"threshold_uncertainty_score":0.99990714},"labels":[],"label_agreement":null},{"id":"W4402167387","doi":"10.1107/s2053229624006934","title":"The influence of the axial group on the crystal structures of boron subphthalocyanines","year":2024,"lang":"en","type":"article","venue":"Acta Crystallographica Section C Structural Chemistry","topic":"Porphyrin and Phthalocyanine Chemistry","field":"Materials Science","cited_by":0,"is_retracted":false,"has_abstract":true,"route_ca_aff":true,"route_ca_fund":true,"route_ca_venue":false,"route_about_ca":false,"ca_institutions":"University of Toronto","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Boron; Group (periodic table); Materials science; Crystal (programming language); Crystallography; Crystal structure; Chemistry; Organic chemistry; Computer science","score_opus":0.007227394296542607,"score_gpt":0.22468453638223362,"score_spread":0.21745714208569103,"validation_status":"score_only:v0-immature-baseline","prediction":{"id":"W4402167387","genre_codex":"empirical","genre_gemma":"empirical","domain_codex":null,"domain_gemma":null,"model_version":"codex-gemma-dda1882f352a","genre_candidate":"empirical","genre_consensus":"empirical","domain_candidate":null,"domain_consensus":null,"prediction_status":"machine_predicted_unvalidated","genre_scores_codex":[0.9970092,0.00026953564,0.0000016005916,0.00056028075,0.00079872756,0.00020261665,0.00013274784,0.000092074144,0.0009331829],"genre_scores_gemma":[0.999341,0.00004506441,0.00001910181,0.000037044447,0.00037179573,0.000022962104,0.000013652603,0.00002843611,0.00012092177],"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","domain_scores_codex":[0.9978731,0.00009350407,0.0005470118,0.00045018585,0.0006645521,0.0003716477],"domain_scores_gemma":[0.998085,0.00052647444,0.00033281668,0.0008357107,0.00014602499,0.00007396449],"candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.00033051727,0.00033867962,0.00025369364,0.000032469,0.00051626307,0.00016177291,0.0011215196,0.00016490182,0.0003733916],"category_scores_gemma":[0.00022912874,0.00016231553,0.00032782252,0.0006423425,0.0011466262,0.00015735162,0.00021985812,0.00056146906,2.8944274e-7],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_system_candidate":false,"about_ca_system_consensus":false,"study_design_scores_codex":[0.000094777555,0.0000090171025,0.0007721489,0.00021319703,0.00005861464,0.000004383118,0.000095484116,0.00015518187,0.99757195,0.0005607504,0.00042800128,0.000036474255],"study_design_scores_gemma":[0.00020465569,0.00006279916,0.03858389,0.00016844923,0.000070574766,0.00044438228,0.00027972643,0.00007995884,0.95143676,0.004373888,0.004013399,0.00028150785],"about_ca_topic_score_codex":0.00013665293,"about_ca_topic_score_gemma":0.000021307904,"teacher_disagreement_score":0.046135202,"about_ca_system_score_codex":0.00004970884,"about_ca_system_score_gemma":0.0000960755,"threshold_uncertainty_score":0.6619035},"labels":[],"label_agreement":null},{"id":"W4414872487","doi":"10.1107/s205322962500823x","title":"Structural adaptability and hydrogen bonding in a dissymmetric pyrimidine thioether ligand","year":2025,"lang":"en","type":"article","venue":"Acta Crystallographica Section C Structural Chemistry","topic":"Metal complexes synthesis and properties","field":"Medicine","cited_by":0,"is_retracted":false,"has_abstract":true,"route_ca_aff":true,"route_ca_fund":false,"route_ca_venue":false,"route_about_ca":false,"ca_institutions":"Western University; York University; Wilfrid Laurier University","funders":"","keywords":"Thioether; Protonation; Ligand (biochemistry); Hydrogen bond; Pyrimidine; Metal; X-ray crystallography","score_opus":0.020558387392427165,"score_gpt":0.2619709862948015,"score_spread":0.24141259890237432,"validation_status":"score_only:v0-immature-baseline","prediction":{"id":"W4414872487","genre_codex":"empirical","genre_gemma":"empirical","domain_codex":null,"domain_gemma":null,"model_version":"codex-gemma-dda1882f352a","genre_candidate":"empirical","genre_consensus":"empirical","domain_candidate":null,"domain_consensus":null,"prediction_status":"machine_predicted_unvalidated","genre_scores_codex":[0.9938123,0.0014130588,0.0000023699756,0.0008916841,0.00012011364,0.00029064185,0.00000969683,0.00009241765,0.0033676827],"genre_scores_gemma":[0.9988238,0.00007575495,0.0001444834,0.00008149397,0.00011365198,0.00002073893,0.000024633588,0.000019838246,0.0006955919],"study_design_codex":"bench_or_experimental","study_design_gemma":"observational","domain_scores_codex":[0.9984064,0.000052499567,0.00044094762,0.00053422677,0.00023367761,0.0003322447],"domain_scores_gemma":[0.9992172,0.00012215175,0.00010588906,0.00035143367,0.00007654169,0.00012676897],"candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.00021431988,0.00029937903,0.0004820358,0.00028302305,0.00018890949,0.0000631731,0.00012344187,0.00023794846,0.0001671304],"category_scores_gemma":[0.0002781998,0.00023283485,0.00016049892,0.0011037266,0.00023869984,0.00014865924,0.00010945333,0.0004690886,7.5923616e-8],"study_design_candidate":"bench_or_experimental","study_design_consensus":null,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_system_candidate":false,"about_ca_system_consensus":false,"study_design_scores_codex":[0.000311547,0.000012913102,0.11595443,0.00040101245,0.000097303106,0.0000048940046,0.0000777783,0.0000023223295,0.88185984,0.00007054866,0.000033457036,0.0011739293],"study_design_scores_gemma":[0.002136252,0.00013981991,0.8026852,0.0003251917,0.00026005143,0.00034136325,0.0007173643,0.0016558055,0.1781304,0.0050684875,0.007918047,0.0006220157],"about_ca_topic_score_codex":0.00020070662,"about_ca_topic_score_gemma":0.000043531087,"teacher_disagreement_score":0.70372945,"about_ca_system_score_codex":0.00009210442,"about_ca_system_score_gemma":0.000053231124,"threshold_uncertainty_score":0.94947296},"labels":[],"label_agreement":null},{"id":"W4416738129","doi":"10.1107/s2053229625010101","title":"Structures and electronic properties of cobalt(II) selone coordination complexes","year":2025,"lang":"en","type":"article","venue":"Acta Crystallographica Section C Structural Chemistry","topic":"Organoselenium and organotellurium chemistry","field":"Pharmacology, Toxicology and Pharmaceutics","cited_by":0,"is_retracted":false,"has_abstract":true,"route_ca_aff":true,"route_ca_fund":true,"route_ca_venue":false,"route_about_ca":false,"ca_institutions":"University of Winnipeg","funders":"Natural Sciences and Engineering Research Council of Canada; Canada Foundation for Innovation","keywords":"Cobalt; Density functional theory; Bridging (networking); Coordination complex; Metal; Crystallization","score_opus":0.021725495262445015,"score_gpt":0.31349221982152153,"score_spread":0.29176672455907654,"validation_status":"score_only:v0-immature-baseline","prediction":{"id":"W4416738129","genre_codex":"empirical","genre_gemma":"empirical","domain_codex":null,"domain_gemma":null,"model_version":"codex-gemma-dda1882f352a","genre_candidate":"empirical","genre_consensus":"empirical","domain_candidate":null,"domain_consensus":null,"prediction_status":"machine_predicted_unvalidated","genre_scores_codex":[0.99563855,0.0016043459,0.000014421277,0.0009006452,0.0003661497,0.00022001346,0.000039269642,0.00015409543,0.0010624813],"genre_scores_gemma":[0.9984427,0.00027409775,0.00003917383,0.00019269309,0.0001872469,0.000015704149,0.00006210719,0.000021014928,0.0007652378],"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","domain_scores_codex":[0.9984143,0.00008032953,0.0004433621,0.0004474008,0.00017193053,0.0004427058],"domain_scores_gemma":[0.99915105,0.00007937214,0.00022472082,0.00022911998,0.00019917199,0.00011654553],"candidate_categories":["metaepi_narrow"],"consensus_categories":[],"category_scores_codex":[0.00015807606,0.00033127997,0.00036653416,0.000117201795,0.0005291598,0.000030340989,0.00025538675,0.0005956117,0.0006067963],"category_scores_gemma":[0.000088685076,0.0003078646,0.00011276622,0.00057673693,0.00062048296,0.0001383636,0.00016089472,0.00086509343,9.7910196e-8],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_system_candidate":false,"about_ca_system_consensus":false,"study_design_scores_codex":[0.00028302197,0.000039970655,0.0069523496,0.0006097896,0.00027686823,0.0000011914098,0.00016085981,0.000016197106,0.9902189,0.00021813285,0.00074633455,0.0004764185],"study_design_scores_gemma":[0.0011518628,0.000054193177,0.007182396,0.000033045653,0.00018830644,0.000077389246,0.00021246445,0.00017539968,0.9677575,0.0022845492,0.020584205,0.0002986523],"about_ca_topic_score_codex":0.0000354803,"about_ca_topic_score_gemma":0.000012883297,"teacher_disagreement_score":0.022461329,"about_ca_system_score_codex":0.0000907435,"about_ca_system_score_gemma":0.00013953773,"threshold_uncertainty_score":0.99993736},"labels":[],"label_agreement":null}]}