{
  "abstract": "This paper presents a structural analysis of a series of copper(I) complexes with the general composition Cu(κ2-X1X2)(Y3), in which bidentate (X1X2) and monodentate (Y3) donor ligands create a wide variety of inner coordination spheres. This study provides a rigorous structural classification and Continuous Shape Measures (CShM) analysis of twenty-nine three-coordinate copper(I) complexes featuring five-, six-, seven-, eight-, and eleven-membered metallacyclic rings. Within the five-membered metallacyclic series, encompassing varying donor sets (N,N; N,O; N,S; N,C; and P,P), the small ring size imposes severe steric demands. This causes the endocyclic X1–Cu–X2 angles to contract significantly below the ideal 120°, while the exocyclic X–Cu–Y3 angles expand up to 174.8°. CShM evaluation using the SHAPE 2.1 software shows that these derivatives split into two distinct structural regimes: one subgroup retains a highly strained, distorted trigonal planar geometry, whereas the other preferentially transitions into a non-planar pyramidal arrangement, adopting a fac-trivacant octahedral configuration. In contrast to these highly strained five-membered systems, the six-membered metallacycles—incorporating N,N; N,O; N,P; P,P; and O,S donor sets—allow for wider endocyclic angles (93.3° to 107.2°), which significantly mitigates structural strain, meaning this series is overwhelmingly dominated by highly ideal or only minimally distorted trigonal planar geometries. Finally, for the three-coordinate copper(I) complexes featuring expanded seven-, eight-, and eleven-membered metallacyclic rings, the enhanced stereochemical flexibility and low ring strain lead to the strong dominance of the virtually ideal trigonal planar arrangement.",
  "abstract_shown": true,
  "affiliations": [
    "Department of Pharmaceutical Analysis and Nuclear Pharmacy, Faculty of Pharmacy, Comenius University Bratislava, Odbojárov 10, SK-820 18 Bratislava, Slovakia",
    "Department of Inorganic Chemistry, Faculty of Natural Sciences, Comenius University Bratislava, Ilkovičova 6, Mlynská dolina, SK-842 15 Bratislava, Slovakia",
    "Faculty of Chemical and Food Technology, Slovak University of Technology, Radlinského 9, SK-812 37 Bratislava, Slovakia",
    "Toxicological and Antidoping Centre, Faculty of Pharmacy, Comenius University Bratislava, Odbojárov 10, SK-820 18 Bratislava, Slovakia"
  ],
  "article_type": null,
  "arxiv": null,
  "author_total": 4,
  "authors": [
    {
      "affs": [
        0
      ],
      "name": "Milan Melník"
    },
    {
      "affs": [
        1
      ],
      "name": "Natalia Miklášová",
      "orcid": "0000-0002-8682-1760"
    },
    {
      "affs": [
        0,
        2
      ],
      "name": "Peter Segľa"
    },
    {
      "affs": [
        0,
        3
      ],
      "name": "Peter Mikuš",
      "orcid": "0000-0001-5755-9970"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/eprqkhznzg1q5.bib",
  "cited_by": 0,
  "doi": "10.3390/inorganics14110268",
  "fulltext_url": null,
  "id": "eprqkhznzg1q5",
  "issns": [
    "2304-6740"
  ],
  "landing_url": "https://www.mdpi.com/2304-6740/14/11/268",
  "language": null,
  "licence": "CC-BY-4.0",
  "licence_label": "CC BY 4.0",
  "licence_source": "article",
  "licence_url": "https://creativecommons.org/licenses/by/4.0/",
  "metadata_licence": null,
  "native_subjects": [
    [
      "openalex",
      "1604|Crystal structures of chemical compounds"
    ]
  ],
  "openalex": "W7223242347",
  "pdf_url": null,
  "pmcid": null,
  "pmid": null,
  "published": "2026-10-22",
  "publisher": "MDPI AG",
  "ris": "https://research.draconitic.com/paper/eprqkhznzg1q5.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:18:46Z",
      "native_id": "10.3390/inorganics14110268",
      "source": "crossref",
      "url": "https://www.mdpi.com/2304-6740/14/11/268"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "openalex:1604|Crystal structures of chemical compounds",
      "subfield": "inorganic"
    }
  ],
  "title": "Variable Combination of Mono- and Bidentate Ligands in Cu(I) (κ2-X1X2)(Y3) and Cu(I)(η2-X1X2)(Y3) Derivatives: Structural Aspects",
  "title_text": "Variable Combination of Mono- and Bidentate Ligands in Cu(I) (κ2-X1X2)(Y3) and Cu(I)(η2-X1X2)(Y3) Derivatives: Structural Aspects",
  "type": "peer-reviewed",
  "updated_at": "2026-10-30T12:18:46Z",
  "url": "https://research.draconitic.com/paper/eprqkhznzg1q5",
  "venue": "Inorganics",
  "versions": []
}