{"id":"https://openalex.org/W1997747911","doi":"https://doi.org/10.1021/ci0500785","title":"Factors Affecting <i>d</i>-Block Metal\u2212Ligand Bond Lengths:\u2009 Toward an Automated Library of Molecular Geometry for Metal Complexes","display_name":"Factors Affecting <i>d</i>-Block Metal\u2212Ligand Bond Lengths:\u2009 Toward an Automated Library of Molecular Geometry for Metal Complexes","publication_year":2005,"publication_date":"2005-09-21","ids":{"openalex":"https://openalex.org/W1997747911","doi":"https://doi.org/10.1021/ci0500785","mag":"1997747911","pmid":"https://pubmed.ncbi.nlm.nih.gov/16309280"},"language":"en","primary_location":{"id":"doi:10.1021/ci0500785","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci0500785","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","pubmed"],"open_access":{"is_oa":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5075960342","display_name":"Stephanie E. Harris","orcid":null},"institutions":[{"id":"https://openalex.org/I4210098980","display_name":"Cambridge Crystallographic Data Centre","ror":"https://ror.org/00zbfm828","country_code":"GB","type":"company","lineage":["https://openalex.org/I4210098980"]}],"countries":["GB"],"is_corresponding":true,"raw_author_name":"Stephanie E. Harris","raw_affiliation_strings":["School of Chemistry, University of Bristol, Bristol BS8 1TS, U.K., and Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, U.K"],"affiliations":[{"raw_affiliation_string":"School of Chemistry, University of Bristol, Bristol BS8 1TS, U.K., and Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, U.K","institution_ids":["https://openalex.org/I4210098980"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5109974063","display_name":"A.G. Orpen","orcid":null},"institutions":[{"id":"https://openalex.org/I4210098980","display_name":"Cambridge Crystallographic Data Centre","ror":"https://ror.org/00zbfm828","country_code":"GB","type":"company","lineage":["https://openalex.org/I4210098980"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"A. Guy Orpen","raw_affiliation_strings":["School of Chemistry, University of Bristol, Bristol BS8 1TS, U.K., and Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, U.K"],"affiliations":[{"raw_affiliation_string":"School of Chemistry, University of Bristol, Bristol BS8 1TS, U.K., and Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, U.K","institution_ids":["https://openalex.org/I4210098980"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5017379831","display_name":"Ian Bruno","orcid":"https://orcid.org/0000-0003-4901-9936"},"institutions":[{"id":"https://openalex.org/I4210098980","display_name":"Cambridge Crystallographic Data Centre","ror":"https://ror.org/00zbfm828","country_code":"GB","type":"company","lineage":["https://openalex.org/I4210098980"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Ian J. Bruno","raw_affiliation_strings":["School of Chemistry, University of Bristol, Bristol BS8 1TS, U.K., and Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, U.K"],"affiliations":[{"raw_affiliation_string":"School of Chemistry, University of Bristol, Bristol BS8 1TS, U.K., and Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, U.K","institution_ids":["https://openalex.org/I4210098980"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5102905535","display_name":"Robin Taylor","orcid":"https://orcid.org/0000-0002-0391-2609"},"institutions":[{"id":"https://openalex.org/I4210098980","display_name":"Cambridge Crystallographic Data Centre","ror":"https://ror.org/00zbfm828","country_code":"GB","type":"company","lineage":["https://openalex.org/I4210098980"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Robin Taylor","raw_affiliation_strings":["School of Chemistry, University of Bristol, Bristol BS8 1TS, U.K., and Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, U.K"],"affiliations":[{"raw_affiliation_string":"School of Chemistry, University of Bristol, Bristol BS8 1TS, U.K., and Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, U.K","institution_ids":["https://openalex.org/I4210098980"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5075960342"],"corresponding_institution_ids":["https://openalex.org/I4210098980"],"apc_list":null,"apc_paid":null,"fwci":2.1081,"has_fulltext":false,"cited_by_count":31,"citation_normalized_percentile":{"value":0.85924328,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":98},"biblio":{"volume":"45","issue":"6","first_page":"1727","last_page":"1748"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9975000023841858,"subfield":{"id":"https://openalex.org/subfields/1703","display_name":"Computational Theory and Mathematics"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9975000023841858,"subfield":{"id":"https://openalex.org/subfields/1703","display_name":"Computational Theory and Mathematics"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T12613","display_name":"X-ray Diffraction in Crystallography","score":0.9966999888420105,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10798","display_name":"Crystallography and molecular interactions","score":0.9901000261306763,"subfield":{"id":"https://openalex.org/subfields/1606","display_name":"Physical and Theoretical Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/bond-length","display_name":"Bond length","score":0.8322436809539795},{"id":"https://openalex.org/keywords/ligand","display_name":"Ligand (biochemistry)","score":0.7227649688720703},{"id":"https://openalex.org/keywords/molecular-geometry","display_name":"Molecular geometry","score":0.6450528502464294},{"id":"https://openalex.org/keywords/metal","display_name":"Metal","score":0.5820168852806091},{"id":"https://openalex.org/keywords/geometry","display_name":"Geometry","score":0.5478227138519287},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.5346184372901917},{"id":"https://openalex.org/keywords/crystallography","display_name":"Crystallography","score":0.534491240978241},{"id":"https://openalex.org/keywords/block","display_name":"Block (permutation group theory)","score":0.4509517550468445},{"id":"https://openalex.org/keywords/bond-order","display_name":"Bond order","score":0.4446123540401459},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.4170386791229248},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.37040573358535767},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.2782334089279175},{"id":"https://openalex.org/keywords/crystal-structure","display_name":"Crystal structure","score":0.1769629716873169},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.10368546843528748}],"concepts":[{"id":"https://openalex.org/C155860418","wikidata":"https://www.wikidata.org/wiki/Q863695","display_name":"Bond length","level":3,"score":0.8322436809539795},{"id":"https://openalex.org/C116569031","wikidata":"https://www.wikidata.org/wiki/Q899107","display_name":"Ligand (biochemistry)","level":3,"score":0.7227649688720703},{"id":"https://openalex.org/C193547582","wikidata":"https://www.wikidata.org/wiki/Q911331","display_name":"Molecular geometry","level":3,"score":0.6450528502464294},{"id":"https://openalex.org/C544153396","wikidata":"https://www.wikidata.org/wiki/Q11426","display_name":"Metal","level":2,"score":0.5820168852806091},{"id":"https://openalex.org/C2524010","wikidata":"https://www.wikidata.org/wiki/Q8087","display_name":"Geometry","level":1,"score":0.5478227138519287},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5346184372901917},{"id":"https://openalex.org/C8010536","wikidata":"https://www.wikidata.org/wiki/Q160398","display_name":"Crystallography","level":1,"score":0.534491240978241},{"id":"https://openalex.org/C2777210771","wikidata":"https://www.wikidata.org/wiki/Q4927124","display_name":"Block (permutation group theory)","level":2,"score":0.4509517550468445},{"id":"https://openalex.org/C124600460","wikidata":"https://www.wikidata.org/wiki/Q842809","display_name":"Bond order","level":4,"score":0.4446123540401459},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.4170386791229248},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.37040573358535767},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.2782334089279175},{"id":"https://openalex.org/C115624301","wikidata":"https://www.wikidata.org/wiki/Q895901","display_name":"Crystal structure","level":2,"score":0.1769629716873169},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.10368546843528748},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.0},{"id":"https://openalex.org/C170493617","wikidata":"https://www.wikidata.org/wiki/Q208467","display_name":"Receptor","level":2,"score":0.0}],"mesh":[],"locations_count":3,"locations":[{"id":"doi:10.1021/ci0500785","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci0500785","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:16309280","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/16309280","pdf_url":null,"source":{"id":"https://openalex.org/S4306525036","display_name":"PubMed","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of chemical information and modeling","raw_type":null},{"id":"pmh:oai:research-information.bris.ac.uk:openaire_cris_publications/5e78783a-6dae-4c69-b4f6-c146fd33ad6e","is_oa":false,"landing_page_url":"https://research-information.bris.ac.uk/en/publications/5e78783a-6dae-4c69-b4f6-c146fd33ad6e","pdf_url":null,"source":{"id":"https://openalex.org/S4306400895","display_name":"Bristol Research (University of Bristol)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I36234482","host_organization_name":"University of Bristol","host_organization_lineage":["https://openalex.org/I36234482"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Harris, SE, Orpen, AG, Bruno, IJ & Taylor, R 2005, 'Factors affecting d -block metal-ligand bond lengths: toward an automated library of molecular geometry for metal complexes', Journal of Chemical Information and Modeling, vol. 45 (6), pp. 1727 - 1748. https://doi.org/10.1021/ci0500785","raw_type":"info:eu-repo/semantics/publishedVersion"}],"best_oa_location":null,"sustainable_development_goals":[{"score":0.75,"display_name":"Clean water and sanitation","id":"https://metadata.un.org/sdg/6"}],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":21,"referenced_works":["https://openalex.org/W1951206760","https://openalex.org/W1965198550","https://openalex.org/W1974863617","https://openalex.org/W1980865764","https://openalex.org/W1985172803","https://openalex.org/W1987366509","https://openalex.org/W1990517801","https://openalex.org/W1993167626","https://openalex.org/W2013910882","https://openalex.org/W2017935501","https://openalex.org/W2025039040","https://openalex.org/W2030385807","https://openalex.org/W2050229371","https://openalex.org/W2052317605","https://openalex.org/W2074019256","https://openalex.org/W2080447728","https://openalex.org/W2150207441","https://openalex.org/W2154759985","https://openalex.org/W2156118208","https://openalex.org/W2595776066","https://openalex.org/W2952122527"],"related_works":["https://openalex.org/W1983148835","https://openalex.org/W2011714921","https://openalex.org/W2017637655","https://openalex.org/W2017831542","https://openalex.org/W2039508568","https://openalex.org/W1966333591","https://openalex.org/W2620453713","https://openalex.org/W2320681172","https://openalex.org/W2032066649","https://openalex.org/W2024572231"],"abstract_inverted_index":{"Metal-ligand":[0],"(M-L)":[1],"bond":[2,38,80,96,124,143],"lengths":[3,39,125,144],"for":[4,102,145,169,220],"a":[5,18,164,185,201],"range":[6],"of":[7,20,32,94,123,137,163,166,199,218],"ligands":[8],"(carboxylates,":[9],"chlorides,":[10],"pyridines,":[11],"water,":[12],"tertiary":[13],"phosphines,":[14],"and":[15,17,50,53,56,85,129,213,224],"alkenes)":[16],"variety":[19],"metals":[21],"have":[22],"been":[23],"retrieved":[24],"from":[25,188],"the":[26,33,70,92,95,100,103,138,152,189,193],"Cambridge":[27],"Structural":[28],"Database,":[29],"CSD.":[30],"Analysis":[31],"factors":[34,139],"which":[35,90,140,161],"affect":[36,141],"M-L":[37,60,71,104,142],"(for":[40],"example,":[41,221],"ligand":[42,57],"coordination":[43,48,130],"mode,":[44],"oxidation":[45],"state,":[46],"metal":[47,170],"number":[49],"geometry,":[51],"spin":[52],"Jahn-Teller":[54],"effects,":[55],"trans":[58],"to":[59,68,75,110,121,179,182,206,222],"bond)":[61],"shows":[62],"that":[63,177],"it":[64],"is":[65,118,158],"generally":[66],"possible":[67],"subdivide":[69],"data":[72,105,190,211],"sets":[73,106],"systematically":[74],"obtain":[76],"better":[77],"defined,":[78],"unimodal,":[79],"length":[81],"distributions":[82],"with":[83],"means":[84],"sample":[86],"standard":[87],"deviations":[88],"(SSDs)":[89],"reflect":[91],"nature":[93],"in":[97,126,133,192],"question.":[98],"Typically,":[99],"SSDs":[101],"can":[107],"be":[108,173,180,217],"reduced":[109],"0.04-0.05":[111],"A":[112],"by":[113,160],"these":[114],"methods.":[115],"This":[116,215],"work":[117],"an":[119,156],"extension":[120],"tables":[122],"organometallic":[127],"compounds":[128],"complexes":[131,171],"published":[132],"1989.":[134],"The":[135,175,197],"importance":[136],"particular":[146],"metal-ligand":[147],"groups":[148],"are":[149,195],"discussed.":[150,196],"From":[151],"case":[153],"studies":[154],"reported,":[155],"algorithm":[157],"proposed":[159],"compilation":[162],"library":[165,187,202],"molecular":[167,186,225],"geometry":[168],"may":[172],"automated.":[174],"points":[176],"need":[178],"considered":[181],"produce":[183],"such":[184,200],"stored":[191],"CSD":[194],"development":[198],"would":[203],"allow":[204],"users":[205],"retrieve":[207],"chemically":[208],"well-defined":[209],"geometric":[210],"rapidly":[212],"accurately.":[214],"should":[216],"use,":[219],"crystallographers":[223],"modelers.":[226]},"counts_by_year":[{"year":2025,"cited_by_count":2},{"year":2023,"cited_by_count":5},{"year":2022,"cited_by_count":2},{"year":2021,"cited_by_count":1},{"year":2020,"cited_by_count":3},{"year":2019,"cited_by_count":3},{"year":2018,"cited_by_count":1},{"year":2016,"cited_by_count":3},{"year":2015,"cited_by_count":1}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2016-06-24T00:00:00"}
