Crystal Structure of Complex Compounds

A special issue of Crystals (ISSN 2073-4352). This special issue belongs to the section "Macromolecular Crystals".

Deadline for manuscript submissions: closed (31 August 2016) | Viewed by 43749

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Faculty of Chemistry and Food Chemistry, Technische Universität Dresden, Dresden, Germany
Interests: solid-state chemistry; materials research; crystal structure; band structure; electronic properties; chemical bonding; quantum chemistry; materials properties; structure–property relationship
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Institut für Anorganische und Analytische Chemie, Heinrich-Buff-Ring 58, D-35392 Gießen, Germany
Interests: coordination- and solid state chemsitry, oxoanionic compounds, functional materials

Special Issue Information

Dear Colleagues,

Complex or Coordination Compounds are ubiquitous. They cover the range from quite simple inorganic salts to elaborate metal-organic hybrid materials and intricate bioactive metalloproteins. Their present uses and their potential applications are as diverse as their compositions, their molecular and crystal structures and their chemical and physical properties. Besides their frequent generic use as chemical reactants, Complex Compounds are considered for extraction processes and waste treatment, for adsorption, sensor and storage materials, as catalysts, as optical emitters or transducers, and as active agent in remedies and for drug delivery. More academic topics like prediction, design, synthesis, stability, reaction kinetics, structure, or bonding properties of Complex Compounds, to name just a few, are of high interest as well. Some may even be considered as basis for any potential application.

The current Special Issue of Crystals provides a unique forum allowing the dissemination of results in any of the research areas related to Complex Compounds. Scientists working in these fields are invited to use this unique opportunity for presenting their work.

The topics summarized under the keywords should be considered only as examples. The volume is open for any advanced topics in the field of Complex Compounds.

Prof. Dr. Thomas Doert
Prof. Dr. Mathias Wickleder
Guest Editors

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Keywords

  • synthesis and crystal structure of complex compounds
  • metal-organic hybrid materials
  • bio-inorganic complexes
  • molecular design and structure prediction
  • complex stability and bonding properties
  • materials properties
  • complex compounds in catalysis
  • coordination polymers and molecular self-assembly

Published Papers (7 papers)

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Research

4147 KiB  
Communication
Structural and Theoretical Evidence of the Depleted Proton Affinity of the N3-Atom in Acyclovir
by Esther Vílchez-Rodríguez, Inmaculada Pérez-Toro, Antonio Bauzá and Antonio Matilla-Hernández
Crystals 2016, 6(11), 139; https://doi.org/10.3390/cryst6110139 - 29 Oct 2016
Cited by 6 | Viewed by 6205
Abstract
The hydronium salt (H3O)2[Cu(N7–acv)2(H2O)2(SO4)2]·2H2O (1, acv = acyclovir) has been synthesized and characterized by single-crystal X-ray diffraction and spectral methods. Solvated Cu(OH)2 is a by-product of [...] Read more.
The hydronium salt (H3O)2[Cu(N7–acv)2(H2O)2(SO4)2]·2H2O (1, acv = acyclovir) has been synthesized and characterized by single-crystal X-ray diffraction and spectral methods. Solvated Cu(OH)2 is a by-product of the synthesis. In the all-trans centrosymmetric complex anion, (a) the Cu(II) atom exhibits an elongated octahedral coordination; (b) the metal-binding pattern of acyclovir (acv) consists of a Cu–N7(acv) bond plus an (aqua)O–H···O6(acv) interligand interaction; and (c) trans-apical/distal sites are occupied by monodentate O-sulfate donor anions. Neutral acyclovir and aqua-proximal ligands occupy the basal positions, stabilizing the metal binding pattern of acv. Each hydronium(1+) ion builds three H-bonds with O–sulfate, O6(acv), and O–alcohol(acv) from three neighboring complex anions. No O atoms of solvent water molecules are involved as acceptors. Theoretical calculations of molecular electrostatic potential surfaces and atomic charges also support that the O-alcohol of the N9(acv) side chain is a better H-acceptor than the N3 or the O-ether atoms of acv. Full article
(This article belongs to the Special Issue Crystal Structure of Complex Compounds)
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2445 KiB  
Article
Synthesis, Crystal Structure and Thermal Stability of 1D Linear Silver(I) Coordination Polymers with 1,1,2,2-Tetra(pyrazol-1-yl)ethane
by Evgeny Semitut, Vladislav Komarov, Taisiya Sukhikh, Evgeny Filatov and Andrei Potapov
Crystals 2016, 6(11), 138; https://doi.org/10.3390/cryst6110138 - 29 Oct 2016
Cited by 17 | Viewed by 5786
Abstract
Two new linear silver(I) nitrate coordination polymers with bitopic ligand 1,1,2,2-tetra(pyrazol-1-yl)ethane were synthesized. Synthesized compounds were characterized by IR spectroscopy, elemental analysis, powder X-ray diffraction and thermal analysis. Silver coordination polymers demonstrated a yellow emission near 500 nm upon excitation at 360 nm. [...] Read more.
Two new linear silver(I) nitrate coordination polymers with bitopic ligand 1,1,2,2-tetra(pyrazol-1-yl)ethane were synthesized. Synthesized compounds were characterized by IR spectroscopy, elemental analysis, powder X-ray diffraction and thermal analysis. Silver coordination polymers demonstrated a yellow emission near 500 nm upon excitation at 360 nm. Crystal structures of coordination polymers were determined and structural peculiarities are discussed. In both of the structures, silver ions are connected via bridging ligand molecules to form polymeric chains with a five-atomic environment. The coordination environment of the central atom corresponds to a distorted trigonal bipyramid with two N atoms of different ligands in apical positions. The Ag–N bond distances vary in a wide range of 2.31–2.62 Å, giving strongly distorted metallacycles. Thermolysis of coordination polymers in reductive atmosphere (H2/He) leads to the formation of silver nanoparticles with a narrow size distribution. Full article
(This article belongs to the Special Issue Crystal Structure of Complex Compounds)
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2137 KiB  
Article
A Heterobimetallic 2-D Coordination Polymer [Na2(Cu2I2(2pyCOO)4)(H2O)4]n (2pyCOO=picolinate) within a 3-D Supramolecular Architecture
by Anis A. Kamari, Rosenani A. Haque and Mohd R. Razali
Crystals 2016, 6(10), 96; https://doi.org/10.3390/cryst6100096 - 18 Oct 2016
Cited by 2 | Viewed by 3839
Abstract
A heterobimetallic 2-D coordination polymer, [Na2(Cu2I2(2pyCOO)4)(H2O)4]n (1) (2pyCOO=picolinate) was synthesized and characterized. The complex was also structurally characterized using single X-ray diffraction studies that revealed the complex 1 [...] Read more.
A heterobimetallic 2-D coordination polymer, [Na2(Cu2I2(2pyCOO)4)(H2O)4]n (1) (2pyCOO=picolinate) was synthesized and characterized. The complex was also structurally characterized using single X-ray diffraction studies that revealed the complex 1 having a vertex symbol of 4.82 which corresponds to fes topology. Together with hydrogen bonds and interdigitating π···π interactions, these thus facilitate the formation of 3-D supramolecular network. The nitrogen gas absorption amount of 1 at 77 K shows a small volume of N2 sorption isotherm with a small Langmuir and a Brunauer-Emmett-Teller (BET) surface area indicating that the heterobimetallic 3-D supramolecular of 1 exhibits a very weak ability of adsorbing gas. Full article
(This article belongs to the Special Issue Crystal Structure of Complex Compounds)
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6557 KiB  
Article
Spacer-Controlled Supramolecular Assemblies of Cu(II) with Bis(2-Hydroxyphenylimine) Ligands. from Monoligand Complexes to Double-Stranded Helicates and Metallomacrocycles
by Norman Kelly, Franziska Taube, Kerstin Gloe, Thomas Doert, Wilhelm Seichter, Axel Heine, Jan J. Weigand and Karsten Gloe
Crystals 2016, 6(9), 120; https://doi.org/10.3390/cryst6090120 - 21 Sep 2016
Cited by 1 | Viewed by 4541
Abstract
Reaction of Cu(NO3)2·3H2O or Cu(CH3COO)2·H2O with the bis(2-hydroxyphenylimine) ligands H2L1-H2L4 gave four Cu(II) complexes of composition [Cu2(L1)(NO3 [...] Read more.
Reaction of Cu(NO3)2·3H2O or Cu(CH3COO)2·H2O with the bis(2-hydroxyphenylimine) ligands H2L1-H2L4 gave four Cu(II) complexes of composition [Cu2(L1)(NO3)2(H2O)]·MeOH, [Cu2(L2)2], [Cu2(L3)2] and [Cu2(L4)2]·2MeOH. Depending on the spacer unit, the structures are characterized by a dinuclear arrangement of Cu(II) within one ligand (H2L1), by a double-stranded [2+2] helical binding mode (H2L2 and H2L3) and a [2 + 2] metallomacrocycle formation (H2L4). In these complexes, the Cu(II) coordination geometries are quite different, varying between common square planar or square pyramidal arrangements, and rather rare pentagonal bipyramidal and tetrahedral geometries. In addition, solution studies of the complex formation using UV/Vis and ESI-MS as well as solvent extraction are reported. Full article
(This article belongs to the Special Issue Crystal Structure of Complex Compounds)
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1236 KiB  
Article
The First Homoleptic Complex of Seven-Coordinated Osmium: Synthesis and Crystallographical Evidence of Pentagonal Bipyramidal Polyhedron of Heptacyanoosmate(IV)
by Eugenia V. Peresypkina, Anatolie Gavriluta and Kira E. Vostrikova
Crystals 2016, 6(9), 102; https://doi.org/10.3390/cryst6090102 - 23 Aug 2016
Cited by 5 | Viewed by 6362
Abstract
The ligand exchange in (n-Bu4N)2OsIVCl6 (n-Bu4N = tetra-n-butylammonium) leads to the formation of the osmium(IV) heptacyanide, the first fully inorganic homoleptic complex of heptacoordinated osmium. The single-crystal X-ray [...] Read more.
The ligand exchange in (n-Bu4N)2OsIVCl6 (n-Bu4N = tetra-n-butylammonium) leads to the formation of the osmium(IV) heptacyanide, the first fully inorganic homoleptic complex of heptacoordinated osmium. The single-crystal X-ray diffraction (SC-XRD) study reveals the pentagonal bipyramidal molecular structure of the [Os(CN)7]3− anion. The latter being a diamagnetic analogue of the highly anisotropic paramagnetic synthon, [ReIV(CN)7]3− can be used for the synthesis of the model heterometallic coordination compounds for the detailed study and simulation of the magnetic properties of the low-dimensional molecular nanomagnets involving 5d metal heptacyanides. Full article
(This article belongs to the Special Issue Crystal Structure of Complex Compounds)
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1872 KiB  
Article
Metal(II) Complexes of Compartmental Polynuclear Schiff Bases Containing Phenolate and Alkoxy Groups
by Franz A. Mautner, Roland C. Fischer, Mark Spell, Andres R. Acevedo, Diana H. Tran and Salah S. Massoud
Crystals 2016, 6(8), 91; https://doi.org/10.3390/cryst6080091 - 9 Aug 2016
Cited by 8 | Viewed by 5803
Abstract
Five mono-nuclear Cu(II) and Ni(II) complexes and one dinuclear Zn(II) complex were synthesized from the Schiff bases N,N'-bis(3-ethoxy-2-hydroxybenzylidene)-1,2-phenylenediamine (H2LOEt-phda) and 2-ethoxy-6-({2-[(3-ethoxy-2-hydroxybenzylidene)amino]-benzyl}iminomethyl)phenol (H2LOEt-ambza): [Cu(LOEt-phda)(H2O)].H2O (1), [Ni(L [...] Read more.
Five mono-nuclear Cu(II) and Ni(II) complexes and one dinuclear Zn(II) complex were synthesized from the Schiff bases N,N'-bis(3-ethoxy-2-hydroxybenzylidene)-1,2-phenylenediamine (H2LOEt-phda) and 2-ethoxy-6-({2-[(3-ethoxy-2-hydroxybenzylidene)amino]-benzyl}iminomethyl)phenol (H2LOEt-ambza): [Cu(LOEt-phda)(H2O)].H2O (1), [Ni(LOEt-phda)].H2O (2), [Cu(LOEt-ambza)].H2O·EtOH (3), [Cu(LOEt-ambza)].H2O (4), [Ni(LOEt-ambza)] (5) and [Zn2(LOEt-ambza)(μ-OAc)(OAc)] (6). The complexes were structurally characterized with elemental microanalyses, IR, UV-Vis and ESI-MS spectroscopic techniques as well as single crystal X-ray crystallography. The metal centers display distorted square planar geometries in 24 and 5 and distorted square pyramidal (SP) in 1, whereas in 6 an intermediate geometry between SP and TBP was observed around the first Zn2+ ion and a tetrahedral around the second ion, with one acetate is acting as a bridging ligand. In all cases, metal ions were incorporated into the N2-O2 binding site with no involvement of the alkoxy groups in the coordination. The LOEt-ambza-complexes 36 revealed significant dihedral angles between the phenol rings and the plane containing the central benzene ring, and large O2-O2 bond distances (5.1-5.9 Ǻ). Results are discussed in relation to other related Schiff base complexes. Full article
(This article belongs to the Special Issue Crystal Structure of Complex Compounds)
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3176 KiB  
Article
Synthesis, Structures and Properties of Cobalt Thiocyanate Coordination Compounds with 4-(hydroxymethyl)pyridine as Co-ligand
by Stefan Suckert, Luzia S. Germann, Robert E. Dinnebier, Julia Werner and Christian Näther
Crystals 2016, 6(4), 38; https://doi.org/10.3390/cryst6040038 - 2 Apr 2016
Cited by 18 | Viewed by 7990
Abstract
Reaction of Co(NCS)2 with 4-(hydroxymethyl)pyridine (hmpy) leads to the formation of six new coordination compounds with the composition [Co(NCS)2(hmpy))4] (1), [Co(NCS)2(hmpy)4] × H2O (1-H2O), [Co(NCS)2 [...] Read more.
Reaction of Co(NCS)2 with 4-(hydroxymethyl)pyridine (hmpy) leads to the formation of six new coordination compounds with the composition [Co(NCS)2(hmpy))4] (1), [Co(NCS)2(hmpy)4] × H2O (1-H2O), [Co(NCS)2(hmpy)2(EtOH)2] (2), [Co(NCS)2(hmpy)2(H2O)2] (3), [Co(NCS)2(hmpy)2]n∙4 H2O (4) and [Co(NCS)2(hmpy)2]n (5). They were characterized by single crystal and powder X-ray diffraction experiments, thermal and elemental analysis, IR and magnetic measurements. Compound 1 and 1-H2O form discrete complexes, in which the Co(II) cations are octahedrally coordinated by two terminal thiocyanato anions and four 4-(hydroxymethyl)pyridine ligands. Discrete complexes were also observed for compounds 2 and 3 where two of the hmpy ligands were substituted by solvent, either water (3) or ethanol (2). In contrast, in compounds 4 and 5, the Co(II) cations are linked into chains by bridging 4-(hydroxymethyl)pyridine ligands. The phase purity was checked with X-ray powder diffraction. Thermogravimetric measurements showed that compound 3 transforms into 5 upon heating, whereas the back transformation occurs upon resolvation. Magnetic measurements did not show any magnetic exchange via the hmpy ligand for compound 5. Full article
(This article belongs to the Special Issue Crystal Structure of Complex Compounds)
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