{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,1]],"date-time":"2026-09-01T09:18:33Z","timestamp":1788254313150,"version":"build-2803163510"},"reference-count":49,"publisher":"American Chemical Society (ACS)","issue":"33","license":[{"start":{"date-parts":[[2026,8,5]],"date-time":"2026-08-05T00:00:00Z","timestamp":1785888000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2026,8,5]],"date-time":"2026-08-05T00:00:00Z","timestamp":1785888000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2026,8,5]],"date-time":"2026-08-05T00:00:00Z","timestamp":1785888000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"funder":[{"DOI":"10.13039\/100000057","name":"National Institute of General Medical Sciences","doi-asserted-by":"publisher","award":["NA"],"award-info":[{"award-number":["NA"]}],"id":[{"id":"10.13039\/100000057","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/na","name":"Max Planck Society","doi-asserted-by":"publisher","award":["NA"],"award-info":[{"award-number":["NA"]}],"id":[{"id":"10.13039\/na","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/na","name":"U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences","doi-asserted-by":"publisher","award":["NA"],"award-info":[{"award-number":["NA"]}],"id":[{"id":"10.13039\/na","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2026,8,26]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>Anaerobic carbon monoxide dehydrogenase (CODH) enzymes interconvert CO2 and CO under mild conditions and with near perfect selectivity. The CODH active site, termed the C-cluster, is a [NiFe3S4]-Feu cluster that can reside in several different oxidation states. Despite decades of research, the electronic structure of the C-cluster remains unresolved, and the metal oxidation states are ambiguous. In this study, we interrogate a series of synthetic clusters with [NiFe3S4]3+\/2+\/1+ cores in multiple oxidation states as models of the C-cluster cubane core. Each cluster is characterized using crystallography, spectroscopy, magnetism, and computations. The most oxidized cluster, [NiFe3S4]3+, is best described as having Ni2+ and three Fe3+ sites. Remarkably, X-ray absorption spectroscopy (XAS) data show that reduction to the [NiFe3S4]2+ state results in reduction of nickel to Ni1+, even though nearby Fe3+ sites are present. The fully oxidized Fe3+3 subsite can be reduced only after nickel has reached the Ni1+ state. These results demonstrate that Ni1+ is a readily accessible oxidation state in FeS clusters that are topologically relevant to the CODH C-cluster.<\/jats:p>","DOI":"10.1021\/jacs.6c09417","type":"journal-article","created":{"date-parts":[[2026,8,5]],"date-time":"2026-08-05T17:04:15Z","timestamp":1785949455000},"page":"35875-35883","source":"Crossref","is-referenced-by-count":0,"title":["Nickel(I) in an All-Ferric\nNiFeS Cluster"],"prefix":"10.1021","volume":"148","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-1633-1731","authenticated-orcid":true,"given":"Theodore J.","family":"Gerard","sequence":"first","affiliation":[{"name":"Yale University , , , ,","place":["New Haven, Connecticut, United States, 06520"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-4516-3511","authenticated-orcid":true,"given":"Zachary","family":"Mathe","sequence":"additional","affiliation":[{"name":"Max Planck Institute for Chemical Energy Conversion , ,","place":["Mu\u0308lheim an der Ruhr, Germany, 45470"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1742-2854","authenticated-orcid":true,"given":"Majed S.","family":"Fataftah","sequence":"additional","affiliation":[{"name":"Yale University , , , ,","place":["New Haven, Connecticut, United States, 06520"]},{"name":"University of Illinois , , , ,","place":["Urbana, Illinois, United States, 61801"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-5196-3400","authenticated-orcid":true,"given":"Serena","family":"DeBeer","sequence":"additional","affiliation":[{"name":"Max Planck Institute for Chemical Energy Conversion , ,","place":["Mu\u0308lheim an der Ruhr, Germany, 45470"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2883-2031","authenticated-orcid":true,"given":"Patrick L.","family":"Holland","sequence":"additional","affiliation":[{"name":"Yale University , , , ,","place":["New Haven, Connecticut, United States, 06520"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,8,5]]},"reference":[{"key":"2026090104500025600_cit1","doi-asserted-by":"publisher","first-page":"4149","DOI":"10.1021\/cr400461p","article-title":"Structure, Function, and Mechanism\nof the Nickel Metalloenzymes, CO Dehydrogenase, and Acetyl-CoA Synthase","volume":"114","author":"Can","year":"2014","journal-title":"Chem. Rev."},{"key":"2026090104500025600_cit2","doi-asserted-by":"publisher","first-page":"1655","DOI":"10.1016\/j.chempr.2024.04.012","article-title":"Opportunities for insight into the\nmechanism of efficient CO2\/CO interconversion at a nickel-iron\ncluster in CO dehydrogenase","volume":"10","author":"Newman-Stonebraker","year":"2024","journal-title":"Chem"},{"key":"2026090104500025600_cit3","doi-asserted-by":"publisher","first-page":"10328","DOI":"10.1021\/ja073643o","article-title":"Rapid and\nEfficient Electrocatalytic CO2\/CO Interconversions by Carboxydothermus hydrogenoformans CO Dehydrogenase\nI on an Electrode","volume":"129","author":"Parkin","year":"2007","journal-title":"J. Am. Chem. Soc."},{"key":"2026090104500025600_cit4","doi-asserted-by":"publisher","first-page":"13690","DOI":"10.1021\/acs.jpcb.5b03098","article-title":"Investigations\nby Protein Film Electrochemistry of Alternative Reactions of Nickel-Containing\nCarbon Monoxide Dehydrogenase","volume":"119","author":"Wang","year":"2015","journal-title":"J. Phys. Chem.\nB"},{"key":"2026090104500025600_cit5","doi-asserted-by":"publisher","first-page":"1461","DOI":"10.1126\/science.1148481","article-title":"Carbon Dioxide Activation at the Ni,Fe-Cluster of Anaerobic\nCarbon Monoxide Dehydrogenase","volume":"318","author":"Jeoung","year":"2007","journal-title":"Science"},{"key":"2026090104500025600_cit6","doi-asserted-by":"publisher","first-page":"11973","DOI":"10.1073\/pnas.211429998","article-title":"Life on carbon monoxide:\nX-ray structure of Rhodospirillum rubrum Ni-Fe-S carbon monoxide dehydrogenase","volume":"98","author":"Drennan","year":"2001","journal-title":"Proc.\nNatl. Acad. Sci. U.S.A."},{"key":"2026090104500025600_cit7","doi-asserted-by":"publisher","first-page":"794","DOI":"10.1038\/s41929-025-01388-5","article-title":"Metalloradical-driven\nenzymatic CO2 reduction by a dynamic Ni-Fe cluster","volume":"8","author":"Basak","year":"2025","journal-title":"Nat. Catal."},{"key":"2026090104500025600_cit8","doi-asserted-by":"publisher","first-page":"8371","DOI":"10.1021\/bi952902w","article-title":"Spectroscopic States of the CO Oxidation\/CO2 Reduction Active Site of Carbon Monoxide Dehydrogenase and\nMechanistic\nImplications","volume":"35","author":"Anderson","year":"1996","journal-title":"Biochemistry"},{"key":"2026090104500025600_cit9","doi-asserted-by":"publisher","first-page":"3873","DOI":"10.1016\/S0021-9258(19)39675-9","article-title":"CO dehydrogenase from Clostridium thermoaceticum. EPR and electrochemical\nstudies in CO2 and argon atmospheres","volume":"265","author":"Lindahl","year":"1990","journal-title":"J. Biol. Chem."},{"key":"2026090104500025600_cit10","doi-asserted-by":"publisher","first-page":"4427","DOI":"10.1073\/pnas.89.10.4427","article-title":"On the structure of the nickel\/iron\/sulfur\ncenter of\nthe carbon monoxide dehydrogenase from Rhodospirillum rubrum: an X-ray absorption spectroscopy study","volume":"89","author":"Tan","year":"1992","journal-title":"Proc. Natl. Acad. Sci. U.S.A."},{"key":"2026090104500025600_cit11","doi-asserted-by":"publisher","first-page":"9029","DOI":"10.1021\/bi036104e","article-title":"CO-Induced Structural\nRearrangement of the C Cluster in Carboxydothermus hydrogenoformans CO Dehydrogenase: Evidence from Ni\nK-Edge X-ray Absorption Spectroscopy","volume":"43","author":"Gu","year":"2004","journal-title":"Biochemistry"},{"key":"2026090104500025600_cit12","doi-asserted-by":"publisher","first-page":"9066","DOI":"10.1021\/jacs.2c01872","article-title":"Evidence\nfor Low-Valent Electronic\nConfigurations in Iron-Sulfur Clusters","volume":"144","author":"Brown","year":"2022","journal-title":"J. Am.\nChem. Soc."},{"key":"2026090104500025600_cit13","doi-asserted-by":"publisher","first-page":"5916","DOI":"10.1039\/D4SC00023D","article-title":"Electronic\nisomerism in a heterometallic nickel-iron-sulfur cluster models substrate\nbinding and cyanide inhibition of carbon monoxide dehydrogenase","volume":"15","author":"Lewis","year":"2024","journal-title":"Chem. Sci."},{"key":"2026090104500025600_cit14","doi-asserted-by":"publisher","first-page":"4013","DOI":"10.1021\/jacs.3c12157","article-title":"Three-Coordinate Nickel and Metal-Metal Interactions\nin a Heterometallic Iron-Sulfur Cluster","volume":"146","author":"Wilson","year":"2024","journal-title":"J.\nAm. Chem. Soc."},{"key":"2026090104500025600_cit15","doi-asserted-by":"publisher","first-page":"1910","DOI":"10.1021\/acscentsci.4c00985","article-title":"Inserting Three-Coordinate Nickel\ninto [4Fe-4S] Clusters","volume":"10","author":"Fataftah","year":"2024","journal-title":"ACS Cent. Sci."},{"key":"2026090104500025600_cit16","doi-asserted-by":"publisher","first-page":"10843","DOI":"10.1021\/ja00053a021","article-title":"Synthesis and comparative\nreactivity and electronic\nstructural features of [MFe3S4]z+ cubane-type clusters (M = iron, cobalt, nickel)","volume":"114","author":"Zhou","year":"1992","journal-title":"J. Am. Chem. Soc."},{"key":"2026090104500025600_cit17","doi-asserted-by":"publisher","first-page":"5415","DOI":"10.1021\/ja00039a063","article-title":"Synthetic\nnickel-containing heterometal cubane-type clusters with NiFe3Q4 cores (Q = sulfur, selenium)","volume":"114","author":"Ciurli","year":"1992","journal-title":"J. Am. Chem. 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Acta"},{"key":"2026090104500025600_cit26","doi-asserted-by":"crossref","DOI":"10.1007\/978-3-540-88428-6","volume-title":"Mo\u0308ssbauer\nSpectroscopy\nand Transition Metal Chemistry: Fundamentals and Applications.","author":"Gu\u0308tlich","year":"2011"},{"key":"2026090104500025600_cit27","doi-asserted-by":"publisher","first-page":"6242","DOI":"10.1021\/ja9704186","article-title":"Metal Ion Incorporation\nReactions of the Cluster [Fe3S4(LS3)]3-, Containing the Cuboidal [Fe3S4]0 Core","volume":"119","author":"Zhou","year":"1997","journal-title":"J. Am. Chem. Soc."},{"key":"2026090104500025600_cit28","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1016\/S0898-8838(08)60076-8","article-title":"Biological and Synthetic [Fe3S4] Clusters","volume":"47","author":"Johnson","year":"1999","journal-title":"Adv. Inorg.\nChem."},{"key":"2026090104500025600_cit29","doi-asserted-by":"publisher","first-page":"333","DOI":"10.1016\/0003-9861(83)90531-3","article-title":"Three-iron clusters in iron-sulfur proteins","volume":"222","author":"Beinert","year":"1983","journal-title":"Arch. Biochem. Biophys."},{"key":"2026090104500025600_cit30","doi-asserted-by":"publisher","first-page":"5155","DOI":"10.1021\/ja00065a030","article-title":"Double\nexchange\nand vibronic coupling in mixed valence systems. Origin of the broken-symmetry\nground state of [Fe3S4]0 cores in\nproteins and models","volume":"115","author":"Borshch","year":"1993","journal-title":"J. Am. Chem. Soc."},{"key":"2026090104500025600_cit31","doi-asserted-by":"publisher","first-page":"436","DOI":"10.1038\/s41570-025-00718-2","article-title":"Coupling experiment\nand theory to push the state-of-the-art in X-ray spectroscopy","volume":"9","author":"Mathe","year":"2025","journal-title":"Nat. Rev. Chem."},{"key":"2026090104500025600_cit32","doi-asserted-by":"publisher","first-page":"e70019","DOI":"10.1002\/wcms.70019","article-title":"Software Update:\nThe ORCA Program System\u2500Version 6.0","volume":"15","author":"Neese","year":"2025","journal-title":"Wiley Interdiscip. Rev.: Comput. Mol. Sci."},{"key":"2026090104500025600_cit33","doi-asserted-by":"publisher","first-page":"146401","DOI":"10.1103\/PhysRevLett.91.146401","article-title":"Climbing the Density\nFunctional Ladder: Nonempirical Meta-Generalized Gradient Approximation\nDesigned for Molecules and Solids","volume":"91","author":"Tao","year":"2003","journal-title":"Phys. Rev.\nLett."},{"key":"2026090104500025600_cit34","doi-asserted-by":"publisher","first-page":"12129","DOI":"10.1063\/1.1626543","article-title":"Comparative assessment\nof a new nonempirical density functional: Molecules and hydrogen-bonded\ncomplexes","volume":"119","author":"Staroverov","year":"2003","journal-title":"J. Chem. Phys."},{"issue":"2","key":"2026090104500025600_cit35","doi-asserted-by":"publisher","first-page":"204","DOI":"10.1093\/nsr\/nwv081","article-title":"Big picture\nof relativistic molecular quantum mechanics","volume":"3","author":"Liu","year":"2016","journal-title":"Natl. Sci. Rev."},{"key":"2026090104500025600_cit36","doi-asserted-by":"publisher","first-page":"3696","DOI":"10.1021\/acs.jctc.7b00593","article-title":"Segmented Contracted Error-Consistent Basis Sets of\nDouble- and Triple-\u03b6 Valence Quality for One- and Two-Component\nRelativistic All-Electron Calculations","volume":"13","author":"Pollak","year":"2017","journal-title":"J. Chem.\nTheory Comput."},{"key":"2026090104500025600_cit37","doi-asserted-by":"publisher","first-page":"920","DOI":"10.1021\/ic00005a010","article-title":"X-ray spectroscopic\nstudies of nickel complexes, with application to the structure of\nnickel sites in hydrogenases","volume":"30","author":"Colpas","year":"1991","journal-title":"Inorg. Chem."},{"key":"2026090104500025600_cit38","doi-asserted-by":"publisher","first-page":"4485","DOI":"10.1021\/acs.inorgchem.6b00295","article-title":"X-ray Absorption and\nEmission Spectroscopic Studies of [L2Fe2S2]n Model Complexes: Implications\nfor the Experimental Evaluation of Redox States in Iron-Sulfur Clusters","volume":"55","author":"Kowalska","year":"2016","journal-title":"Inorg. Chem."},{"key":"2026090104500025600_cit39","doi-asserted-by":"publisher","first-page":"32415","DOI":"10.1021\/jacs.4c08358","article-title":"Bridging Carbonyl\nand Carbyne Complexes of Weak-Field Iron: Electronic Structure and\nIron-Carbon Bonding","volume":"146","author":"Nagelski","year":"2024","journal-title":"J. Am. Chem. Soc."},{"key":"2026090104500025600_cit40","doi-asserted-by":"publisher","first-page":"89","DOI":"10.1038\/s43586-024-00366-8","article-title":"X-ray absorption\nspectroscopy","volume":"4","author":"Chantler","year":"2024","journal-title":"Nat. Rev. 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Chem.\nSoc."},{"key":"2026090104500025600_cit44","doi-asserted-by":"publisher","first-page":"237","DOI":"10.1016\/bs.mie.2024.10.016","article-title":"Expression,\npurification, and activation of one key\nenzyme in anaerobic CO2 fixation: Carbon monoxide dehydrogenase\nII from Carboxydothermus hydrogenoformans","volume":"708","author":"Aboulhosn","year":"2024","journal-title":"Methods Enzymol."},{"key":"2026090104500025600_cit45","doi-asserted-by":"publisher","first-page":"5347","DOI":"10.1039\/C7CS00216E","article-title":"Complexes of Ni(I):\na \u201crare\u201d oxidation\nstate of growing importance","volume":"46","author":"Lin","year":"2017","journal-title":"Chem. Soc. Rev."},{"key":"2026090104500025600_cit46","doi-asserted-by":"publisher","first-page":"1315","DOI":"10.1021\/jacsau.4c00213","article-title":"Gauging Iron-Sulfur\nCubane Reactivity\nfrom Covalency: Trends with Oxidation State","volume":"4","author":"Grunwald","year":"2024","journal-title":"JACS Au"},{"key":"2026090104500025600_cit47","doi-asserted-by":"publisher","first-page":"34080","DOI":"10.1021\/jacs.4c13490","article-title":"Activation of Strong \u03c0-Acids\nat [Fe4S4]+ Clusters Enabled by a\nNoncanonical Electronic Structure","volume":"146","author":"Brown","year":"2024","journal-title":"J. Am. Chem.\nSoc."},{"key":"2026090104500025600_cit48","doi-asserted-by":"publisher","first-page":"485","DOI":"10.1038\/nature13384","article-title":"An overview of N-heterocyclic\ncarbenes","volume":"510","author":"Hopkinson","year":"2014","journal-title":"Nature"},{"key":"2026090104500025600_cit49","doi-asserted-by":"publisher","first-page":"4096","DOI":"10.1021\/ja00299a066","article-title":"Synthesis and study\nof an analog for the [Fe4S4]3+ center\nof oxidized high potential iron-sulfur\nproteins","volume":"107","author":"O\u2019Sullivan","year":"1985","journal-title":"J. Am. Chem. Soc."}],"container-title":["Journal of the American\nChemical Society"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/jacs.6c09417","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/jacsat\/article-pdf\/148\/33\/35875\/66417977\/jacs.6c09417.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"syndication"},{"URL":"https:\/\/pubs.acs.org\/jacsat\/article-pdf\/148\/33\/35875\/66417977\/jacs.6c09417.pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,9,1]],"date-time":"2026-09-01T08:50:10Z","timestamp":1788252610000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/jacsat\/article\/148\/33\/35875\/5246467\/Nickel-I-in-an-All-Ferric-NiFeS-Cluster"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,8,5]]},"references-count":49,"journal-issue":{"issue":"33","published-online":{"date-parts":[[2026,8,5]]},"published-print":{"date-parts":[[2026,8,26]]}},"URL":"https:\/\/doi.org\/10.1021\/jacs.6c09417","relation":{"has-preprint":[{"id-type":"doi","id":"10.26434\/chemrxiv.15002933\/v1","asserted-by":"object"}]},"ISSN":["0002-7863","1520-5126"],"issn-type":[{"value":"0002-7863","type":"print"},{"value":"1520-5126","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026,8,5]]}}}