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Synthesis, Crystal Structures and Hirshfeld Surface Analysis of Coordination Compounds...
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Synthesis, Crystal Structures and Hirshfeld Surface Analysis of Coordination Compounds (3rd Edition)

A special issue of Crystals (ISSN 2073-4352). This special issue belongs to the section "Hybrid and Composite Crystalline Materials".

Deadline for manuscript submissions: closed (10 March 2026) | Viewed by 10112

Special Issue Editor

Dr. Waldemar Maniukiewicz

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Guest Editor
Institute of General and Ecological Chemistry, Lodz University of Technology, Żeromskiego 116, 90-924 Lodz, Poland
Interests: coordination chemistry; solid-state chemistry; medicinal chemistry; X-ray crystallography; solid-state synthesis; crystal engineering; molecular structure; polymorphism
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

It is worth recalling that 125 years have passed since the pioneering work of Alfred Werner on the stereochemistry of coordination compounds, which emphasized the number and nature of the groups attached to the metal ion. These compounds are still compelling and experimentally demanding frontiers in modern inorganic chemistry. Every year, we observe the emergence of scientific reports on the synthesis of new complexes with unexpected bonding modes, structures, and properties.

This Special Issue of Crystals is expected to provide an excellent platform to report results that highlight the synthesis and crystal structures of coordination compounds. Furthermore, Hirshfeld surface analysis has become a widely used method for exploring intermolecular interactions within a crystal structure in a remarkable way.

As Guest Editor, I invite scientists from various fields to submit articles that discuss the crystal chemistry of coordination chemistry. This includes examples of synthesis and experimentally determined crystal structures. New approaches to the synthesis of coordination complexes are particularly encouraged.

Dr. Waldemar Maniukiewicz
Guest Editor

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 250 words) can be sent to the Editorial Office for assessment.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Crystals is an international peer-reviewed open access monthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2100 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

  • coordination complexes 
  • synthesis 
  • crystal and molecular structure 
  • hirschfeld surface analysis
  • non-covalent interactions

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Related Special Issue

Published Papers (9 papers)

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Research

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15 pages, 2046 KB  
Article
Structure Analysis and Luminescence Properties of Octaethyl(pyrene-tetrakis(biphenyl))tetrakis(phosphonate)
by Aysenur Limon, Marcus N. A. Fetzer and Christoph Janiak
Crystals 2026, 16(3), 196; https://doi.org/10.3390/cryst16030196 - 13 Mar 2026
Viewed by 55
Abstract
We present a modular building block strategy for synthesizing phosphonated polyaromatic systems as an alternative to the conventional late-stage phosphonation of prefabricated aromatic scaffolds, which often requires harsh conditions and has limited tolerance for functional groups. A monophosphonated biphenyl building block was obtained [...] Read more.
We present a modular building block strategy for synthesizing phosphonated polyaromatic systems as an alternative to the conventional late-stage phosphonation of prefabricated aromatic scaffolds, which often requires harsh conditions and has limited tolerance for functional groups. A monophosphonated biphenyl building block was obtained via nickel-catalyzed phosphonation of dibromobiphenyl at 170 °C for three hours. This synthesis is more economical and milder than typical high-temperature palladium systems. In parallel, a borated pyrene derivative was prepared by Suzuki–Miyaura borylation. The final palladium-catalyzed Suzuki cross-coupling reaction produced the target compound, octaethyl(pyrene-tetrakis(biphenyl))tetrakis(phosphonate), Et8-PyTPPE. Single-crystal X-ray diffraction reveals a centrosymmetric molecule that crystallizes in the triclinic space group P–1, with the inversion center located at the central C–C bond of the pyrene core. The pyrene unit is essentially planar, while the biphenylphosphonate arms are highly twisted relative to the core and to each other. The crystal packing is dominated by weak intermolecular interactions, and no significant π–π stacking is observed. Hirshfeld surface analysis shows that H···H (60.5%) and C···H (22.5%) contacts predominate, while O···H interactions (14.4%) with phosphoryl oxygen atoms represent the most relevant directed contacts. From photophysical investigations, Et8-PyTPPE exhibits blue fluorescence (λem. = 452 nm) in solution and aggregation-induced red-shifted emission with nanosecond lifetimes in the solid state, confirming purely fluorescent behavior. Full article
(This article belongs to the Special Issue Synthesis, Crystal Structures and Hirshfeld Surface Analysis of Coordination Compounds (3rd Edition))
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20 pages, 6868 KB  
Article
Cobalt Coordination Networks Based on the Linker (Phenazine-5,10-diyl)di- and Tetrabenzoate
by Annette Vollrath, Xiang Liu, Nikolas Jansen, Philipp Seiffert, David Geller and Christoph Janiak
Crystals 2026, 16(3), 185; https://doi.org/10.3390/cryst16030185 - 10 Mar 2026
Viewed by 136
Abstract
The crystal structures of the cobalt(II) metal–organic frameworks or coordination networks of [Co(pdb)(DMF)] and [Co2(pdi)(DMF)3]·2(DMF)·H2O (H2pdb = 3,3′-(phenazine-5,10-diyl)dibenzoic acid; H4pdi = 5,5′-(phenazine-5,10-diyl)diisophthalic acid; DMF = N,N-dimethylformamide) were synthesized solvothermally from [...] Read more.
The crystal structures of the cobalt(II) metal–organic frameworks or coordination networks of [Co(pdb)(DMF)] and [Co2(pdi)(DMF)3]·2(DMF)·H2O (H2pdb = 3,3′-(phenazine-5,10-diyl)dibenzoic acid; H4pdi = 5,5′-(phenazine-5,10-diyl)diisophthalic acid; DMF = N,N-dimethylformamide) were synthesized solvothermally from cobalt(II) nitrate and the free acid of the linker in DMF. Systematic solvothermal screening demonstrated strong metal- and counterion-dependent framework formation, as crystalline coordination polymers were obtained exclusively from cobalt(II) nitrate, whereas other metal salts and cobalt(II) chloride or sulfate produced no crystalline materials. In catena-[(N,N-dimethylformamide)-μ4-3,3′-(phenazine-5,10-diyl)dibenzoate-cobalt(II)], [Co(pdb)(DMF)], the Co2 units, acting as secondary building units, are coordinated by four carboxylate groups from four linkers in a paddle-wheel arrangement, giving a three-dimensional (3D) network with cds (or CdSO4) topology, in which the wide openings are filled by two symmetry-related nets to form a threefold interpenetrated structure. In catena-[tris(N,N-dimethylformamide)-μ8-5,5′-(phenazine-5,10-diyl)diisophthalate-dicobalt(II)] bis(N,N-dimethylformamide) hydrate, [Co2(pdi)(DMF)3]·2(DMF)·H2O, there are two different Co atoms, of which only Co2 is connected to each of the four carboxylate groups of the tetracarboxylate linker and, thus, is responsible for 3D network formation. The network topology in [Co2(pdi)(DMF)3] is pts (or platinum(II) sulfide) when taking the Co2 atom as a tetrahedral node and the linker as a square-planar fourfold node; however, this arrangement is inverse to the common square-planar metal and tetrahedral linker nodes found in PtS and most pts topologies. Full article
(This article belongs to the Special Issue Synthesis, Crystal Structures and Hirshfeld Surface Analysis of Coordination Compounds (3rd Edition))
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14 pages, 1606 KB  
Article
Influence of Chirality and Anions on the Structure of Dipyridyl Ag(I) Complexes and Coordination Polymers
by Diksha U. Sawant and David R. Turner
Crystals 2026, 16(3), 181; https://doi.org/10.3390/cryst16030181 - 9 Mar 2026
Viewed by 143
Abstract
Chiral and racemic forms of a pyridyl ligand (R-L and rac-L, respectively), containing urea groups at their core and synthesised by the condensation of 3-aminopyridine and α-methylbenzylisocyante, were incorporated into silver complexes. The resulting species depend on [...] Read more.
Chiral and racemic forms of a pyridyl ligand (R-L and rac-L, respectively), containing urea groups at their core and synthesised by the condensation of 3-aminopyridine and α-methylbenzylisocyante, were incorporated into silver complexes. The resulting species depend on the enantiopurity of the ligand alongside an influence from the counter-anion. The enantiopure ligand generated isomorphous, one-dimensional polymeric compounds [Ag(R-L)X] (where X = NO3, CF3SO3) or [Ag(R-L)]X (where X = BF4, PF6). The polymeric chains, connected by N and O coordination of the ligands, have outwards facing urea groups that form hydrogen bonds to the counter-anions, which play little role in determining the overall structure. Despite all syntheses containing an excess of Ag(I) salt, the racemic ligand formed only discrete complexes of [Ag(rac-L)2]+ in the presence of each of the above anions. Three of these complexes contain ligands of the same chirality (i.e., complexes with R,R and S,S ligand pairs within the centrosymmetric structures) with only the PF6-containing compound being different. The anions play a role in dictating the structure of hydrogen-bonded chains, although PF6− is unique with urea···urea interactions present between complexes. Overall, this system highlights the nuances associated with predicting the structure, and even speciation, of related chiral/achiral systems in addition to influences of counter-anions on structural motifs. Full article
(This article belongs to the Special Issue Synthesis, Crystal Structures and Hirshfeld Surface Analysis of Coordination Compounds (3rd Edition))
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13 pages, 3846 KB  
Article
Novel 2D Porous Metal–Organic Frameworks: Synthesis, X-Ray Structure, Thermal, and Hirshfeld Surface Analyses
by Rupam Sen, Mahananda Roy, Sriparna Sanyal, Arpan Dolui, Paula Brandão and Zhi Lin
Crystals 2025, 15(11), 989; https://doi.org/10.3390/cryst15110989 - 15 Nov 2025
Viewed by 659
Abstract
In the present study, we have developed a series of compounds [M(tcm)2(bix)4]n [where M = Co (1), Ni (2), and Cu (3)] using tricyanomethanide (tcm) and 1,4-bis(imidazol-1-ylmethyl)benzene (bix) ligands. The compounds were [...] Read more.
In the present study, we have developed a series of compounds [M(tcm)2(bix)4]n [where M = Co (1), Ni (2), and Cu (3)] using tricyanomethanide (tcm) and 1,4-bis(imidazol-1-ylmethyl)benzene (bix) ligands. The compounds were characterized by elemental analysis, PXRD, FT-IR and single-crystal X-ray crystallography. Single-crystal X-ray investigation of compounds 1, 2, and 3 shows the formation of the porous 2D structure. These 2D structures are further stacked to create a 3D network in the crystallographic space. All the compounds are thermally stable up to 300 °C, as revealed by the TGA. Hirshfeld surface analysis was carried out, and it reveals the existence of short intermolecular interactions between the layers. Full article
(This article belongs to the Special Issue Synthesis, Crystal Structures and Hirshfeld Surface Analysis of Coordination Compounds (3rd Edition))
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13 pages, 1421 KB  
Article
Structural Insights into Ni(II), Cu(II), and Zn(II) Coordination Complexes of Arylazoformamide and Arylazothioformamide Ligands
by Laxmi Tiwari, Jake Nelson and Kristopher V. Waynant
Crystals 2025, 15(10), 869; https://doi.org/10.3390/cryst15100869 - 4 Oct 2025
Viewed by 809
Abstract
Understanding how redox-active ligands coordinate to metal centers of different oxidation states is essential for applications ranging from metal remediation and recycling to drug discovery. In this study, coordination complexes of nickel(II), copper(II), and zinc(II) chloride salts were synthesized by mixing the salts [...] Read more.
Understanding how redox-active ligands coordinate to metal centers of different oxidation states is essential for applications ranging from metal remediation and recycling to drug discovery. In this study, coordination complexes of nickel(II), copper(II), and zinc(II) chloride salts were synthesized by mixing the salts with either arylazoformamide (AAF) or arylazothioformamide (ATF) ligands in toluene or methanol. The AAF and ATF ligands coordinate through their 1,3-heterodienes, N=N–C=O and N=N–C=S, respectively, and, due to their known strong binding, the piperidine and pyrrolidine formamide units were selected, as was the electron-donating methoxy group on the aryl ring. A total of 12 complexes were obtained, representing potential chelation events from ligand-driven oxidation of zerovalent metals and/or coordination of oxidized metal salts. The X-ray crystallography revealed a range of coordination patterns. Notably, the Cu(II)Cl2 complexes, in the presence of ATF, produce [ATF-CuCl]2 dimers, supporting a potential reduction event at the copper, while other metals with ATF and all metals with AAF remain in the 2+ oxidation state. Hirshfeld analysis was performed on all complexes, and it was found that most interactions across the complexes were dominated by H…H, followed by Cl…H/H…Cl, with metals showing very little to no interaction with other atoms. Spectroscopic techniques such as UV–VIS absorption, NMR (when diamagnetic), and FTIR, in addition to electrochemical studies support the metal–ligand coordination. Full article
(This article belongs to the Special Issue Synthesis, Crystal Structures and Hirshfeld Surface Analysis of Coordination Compounds (3rd Edition))
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22 pages, 4237 KB  
Article
Gone with the Wind—Adducts of Volatile Pyridine Derivatives and Copper(II) Acetylacetonate
by Luca Mensing, Tim Schäfer, Marcus Layh and Marian Hebenbrock
Crystals 2025, 15(8), 690; https://doi.org/10.3390/cryst15080690 - 29 Jul 2025
Viewed by 1676
Abstract
The investigation of adducts of weakly coordinating pyridine ligands with copper acetylacetonate is more arduous in the presence of volatile pyridine derivatives. The present study reports the synthesis of new adducts, including those with volatile ligands. Furthermore, the formation of one-dimensional coordination polymers [...] Read more.
The investigation of adducts of weakly coordinating pyridine ligands with copper acetylacetonate is more arduous in the presence of volatile pyridine derivatives. The present study reports the synthesis of new adducts, including those with volatile ligands. Furthermore, the formation of one-dimensional coordination polymers is observed when bidentate ligands are used. The synthesis and characterization of the adduct formed by pyridine is particularly noteworthy, which despite its simplicity has not yet been structurally elucidated. A total of four pentacoordinate complexes, one oligomer and two coordination polymers are synthesized and discussed in this study. The obtained structures of the complexes complement the spectrum of known adducts due to the substituents on the pyridines, and allow conclusions to be drawn about the cause of the different structures based on the electronic properties of the substituents. Furthermore, intermolecular interactions are discussed using Hirshfeld surface analysis and attributed to the pyridine derivatives present. Full article
(This article belongs to the Special Issue Synthesis, Crystal Structures and Hirshfeld Surface Analysis of Coordination Compounds (3rd Edition))
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30 pages, 7196 KB  
Article
The Counterion (SO42− and NO3−) Effect on Crystallographic, Quantum-Chemical, Protein-, and DNA-Binding Properties of Two Novel Copper(II)–Pyridoxal-Aminoguanidine Complexes
by Violeta Jevtovic, Luka Golubović, Odeh A. O. Alshammari, Munirah Sulaiman Alhar, Tahani Y. A. Alanazi, Violeta Rakic, Rakesh Ganguly, Jasmina Dimitrić Marković, Aleksandra Rakić and Dušan Dimić
Crystals 2024, 14(9), 814; https://doi.org/10.3390/cryst14090814 - 14 Sep 2024
Cited by 4 | Viewed by 2331
Abstract
New Cu(II) complexes with pyridoxal-aminoguanidine (PLAG) ligands and different counterions (SO42− and NO3−) were prepared and their crystal structures were solved by the X-ray crystallography. The geometries of the obtained complexes significantly depended on the counterions, leading to [...] Read more.
New Cu(II) complexes with pyridoxal-aminoguanidine (PLAG) ligands and different counterions (SO42− and NO3−) were prepared and their crystal structures were solved by the X-ray crystallography. The geometries of the obtained complexes significantly depended on the counterions, leading to the square-pyramidal structure of [Cu(PLAG)NO3H2O]NO3 (complex 1) and square-planar structure of [Cu(PLAG)H2O]SO4 (complex 2). The intermolecular interactions were examined using the Hirshfeld surface analysis. The theoretical structures of these complexes were obtained by optimization at the B3LYP/6-311++G(d,p)(H,C,N,O,S)/LanL2DZ(Cu) level of theory. The Quantum Theory of Atoms in Molecules (QTAIM) was applied to assess the strength and type of the intramolecular interactions and the overall stability of the structures. The interactions between the complexes and transport proteins (human serum albumin (HSA)) and calf thymus DNA (CT-DNA) were examined by spectrofluorometric/spectrophotometric titration and molecular docking. The binding mechanism to DNA was assessed by potassium iodide quenching experiments. The importance of counterions for binding was shown by comparing the experimental and theoretical results and the examination of binding at the molecular level. Full article
(This article belongs to the Special Issue Synthesis, Crystal Structures and Hirshfeld Surface Analysis of Coordination Compounds (3rd Edition))
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14 pages, 3644 KB  
Article
Preparation and Structural Variety of Neutral Heptaphospha-Nortricyclane Derivatives of Zinc and the Coinage Metals
by Clara A. Roller, Berenike Doler and Roland C. Fischer
Crystals 2024, 14(7), 586; https://doi.org/10.3390/cryst14070586 - 26 Jun 2024
Viewed by 2842
Abstract
In this study, we report the preparation of neutral Au(I), Ag(I), and Cu(I) derivatives [(hyp)2P7M]n (M = Au, n = 2; M = Ag, Cu, n = 4) of a heptaphospha-nortricyclane cage. Synthesis was conducted via a halodesilylation [...] Read more.
In this study, we report the preparation of neutral Au(I), Ag(I), and Cu(I) derivatives [(hyp)2P7M]n (M = Au, n = 2; M = Ag, Cu, n = 4) of a heptaphospha-nortricyclane cage. Synthesis was conducted via a halodesilylation route under the cleavage of the sterically less shielded trimethyl silyl group, starting from the heteroleptic cage (hyp)2(tms)P7. All coinage metal derivatives exhibit short metal–metal distances of 2.9542(2) Å (Au), 2.8833(6) Å (Ag), and 2.654(1) Å (Cu), respectively. The same synthetic methodology was also applied for the preparation of a zinc derivative, [{(hyp)2P7}2Zn]*Et2O, for which full multinuclear NMR characterization could be conducted. Full article
(This article belongs to the Special Issue Synthesis, Crystal Structures and Hirshfeld Surface Analysis of Coordination Compounds (3rd Edition))
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Review

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24 pages, 2983 KB  
Review
Novel Non-Arene Osmium Complexes with Anticancer Activity—A Brief Survey of the Last Decade
by Ladislav Habala and Andrej Džongov
Crystals 2026, 16(2), 94; https://doi.org/10.3390/cryst16020094 - 29 Jan 2026
Viewed by 440
Abstract
Cancer ranks as a major cause of morbidity and mortality across the globe, notably in economically developed regions, and its incidence is predicted to rise in the coming decades. Metal-based compounds represent a particularly promising class of pharmaceuticals for the treatment of cancer. [...] Read more.
Cancer ranks as a major cause of morbidity and mortality across the globe, notably in economically developed regions, and its incidence is predicted to rise in the coming decades. Metal-based compounds represent a particularly promising class of pharmaceuticals for the treatment of cancer. Following the success of platinum in cancer therapy, attention soon turned to other transition metals, particularly the platinum group metals such as ruthenium and palladium. Despite the high anticancer efficacy of many of its compounds, osmium remained one of the least investigated of these metals for a long time, partly due to concerns about its toxicity. However, there has been a recent resurgence in the preparation and evaluation of osmium complexes, which exhibit high structural variability and demonstrate promising anticancer activity. The present review aims to survey recent developments in this exciting field, focusing on osmium complexes of the non-arene type reported during the last decade. Full article
(This article belongs to the Special Issue Synthesis, Crystal Structures and Hirshfeld Surface Analysis of Coordination Compounds (3rd Edition))
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