{"id":"W2032809030","doi":"10.1016/j.crci.2005.03.006","title":"The importance of ligand–ligand interactions for molecular geometry and the ligand close-packing model","year":2005,"lang":"en","type":"article","venue":"Comptes Rendus Chimie","topic":"Crystallography and molecular interactions","field":"Chemistry","cited_by":8,"is_retracted":false,"has_abstract":true,"ca_institutions":"McMaster University","funders":"","keywords":"Ligand (biochemistry); Molecule; Bond length; Geminal; Steric effects; Electronegativity; Atom (system on chip); Computational chemistry; Chemical physics; Molecular geometry; Chemistry; Crystallography; Stereochemistry; Organic chemistry","routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":false},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0006840521,0.0004466792,0.0008548875,0.000389345,0.0006193642,0.001143298,0.001545087,0.001568284,0.003637967],"category_scores_gemma":[0.001441408,0.000306028,0.0005684521,0.0002294115,0.001810816,0.002413714,0.000959782,0.00130311,0.0009127963],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00062832,"about_ca_system_score_gemma":0.0003256484,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0009786787,"about_ca_topic_score_gemma":0.0003558143,"domain_scores_codex":[0.9994175,0.0001584384,0.00001800562,0.00009878162,0.0002169575,0.00009034961],"domain_scores_gemma":[0.9993898,0.0003091623,0.00007031564,0.0001292947,0.00004096643,0.00006046754],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"theoretical_or_conceptual","study_design_gemma":"theoretical_or_conceptual","study_design_scores_codex":[0.0001279924,0.0001122838,0.0004852099,0.0001841444,0.00002221631,0.0006463838,0.0001513032,0.195185,0.01711159,0.7613286,0.001790631,0.02285475],"study_design_scores_gemma":[0.00004116987,0.0001875233,0.0004449893,0.00001668464,0.00001096289,0.0003343764,0.00005687487,0.6477469,0.00373044,0.3446108,0.002783464,0.00003589527],"study_design_candidate":"theoretical_or_conceptual","study_design_consensus":"theoretical_or_conceptual","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.4359104,0.005188065,0.452201,0.004278718,0.0005063842,0.0001630177,0.0002105602,0.0005685933,0.1009733],"genre_scores_gemma":[0.9725972,0.001421484,0.01761607,0.0004538475,0.000163688,0.0001395106,0.0001433217,0.00007423172,0.007390672],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.003637967,"threshold_uncertainty_score":0.0121702,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01452075219067107,"score_gpt":0.2709235189214216,"score_spread":0.2564027667307506,"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."}}