scholarly journals Crystal structures of two copper(I)–6,6′-dimethyl-2,2′-bipyridyl (dmbpy) compounds, [Cu(dmbpy)2]2[MF6]·xH2O (M = Zr, Hf; x = 1.134, 0.671)

2021 ◽  
Vol 77 (8) ◽  
pp. 819-823
Author(s):  
Yiran Wang ◽  
Matthew L. Nisbet ◽  
Kenneth R. Poeppelmeier
Keyword(s):  
Water Molecule ◽  
Crystal Structures ◽  
Copper Complexes ◽  
Crystal Packing ◽  
Steric Effects ◽  
Stacking Interactions ◽  
Coulombic Interactions ◽  
Copper Compounds ◽  
Crystal Design ◽  
Molecular Compounds

The syntheses and crystal structures of two bimetallic molecular compounds, namely, bis[bis(6,6′-dimethyl-2,2′-bipyridine)copper(I)] hexafluoridozirconate(IV) 1.134-hydrate, [Cu(dmbpy)2]2[ZrF6]·1.134H2O (dmbpy = 6,6′-dimethyl-2,2′-bipyridyl, C12H12N2), (I), and bis[bis(6,6′-dimethyl-2,2′-bipyridine)copper(I)] hexafluoridohafnate(IV) 0.671-hydrate, [Cu(dmbpy)2]2[HfF6]·0.671H2O, (II), are reported. Apart from a slight site occupany difference for the water molecule of crystallization, compounds (I) and (II) are isostructural, featuring isolated tetrahedral cations of copper(I) ions coordinated by two dmbpy ligands and centrosymmetric, octahedral anions of fluorinated early transition metals. The tetrahedral environments of the copper complexes are distorted owing to the steric effects of the dmbpy ligands. The extended structures are built up through Coulombic interactions between cations and anions and π–π stacking interactions between heterochiral Δ- and Λ-[Cu(dmbpy)2]+ complexes. A comparison between the title compounds and other [Cu(dmbpy)2]+ compounds with monovalent and bivalent anions reveals a significant influence of the cation-to-anion ratio on the resulting crystal packing architectures, providing insights for future crystal design of distorted tetrahedral copper compounds.

scholarly journals Poly[diaquatris(μ6-4,6-dioxo-1,4,5,6-tetrahydro-1,3,5-triazine-2-carboxylato)tripotassium]

2014 ◽  
Vol 70 (5) ◽  
pp. m174-m175
Author(s):  
Sarra Soudani ◽  
Emmanuel Aubert ◽  
Emmanuel Wenger ◽  
Christian Jelsch ◽  
Isabelle Gautier-Luneau ◽  
...  
Keyword(s):  
Water Molecule ◽  
Crystal Packing ◽  
Rotation Axis ◽  
Ring System ◽  
The Other ◽  
Stacking Interactions ◽  
Asymmetric Unit ◽  
Aromatic Rings ◽  
Compound K ◽  
Centroid Distance

The asymmetric unit of the title compound, [K3(C4H2N3O4)3(H2O)2]n, contains two potassium cations (one in general position, one located on a twofold rotation axis), one and a half oxonate anions (the other half generated by twofold symmetry) and one water molecule. As a result of the twofold symmetry, one H atom of the symmetric anion is statistically occupied. Both potassium cations are surrounded by eight oxygen atoms in the form of distorted polyhedra. Adjacent cations are interconnected by oxygen bridges, generating layers parallel to (100). The aromatic ring system of the oxonate anions link these layers into a network structure. The crystal packing is stabilized by N—H...O, O—H...O and O—H...N hydrogen bonds, three of which are bifurcated. In addition, intermolecular π–π stacking interactions exist between neighboring aromatic rings with a centroid–centroid distance of 3.241 (2) Å.

scholarly journals Iron(III) Azadiphenolate Compounds in a New Family of Spin Crossover Iron(II)–Iron(III) Mixed-Valent Complexes

2019 ◽  
Vol 5 (2) ◽  
pp. 37 ◽  
Author(s):  
Wasinee Phonsri ◽  
David S. Macedo ◽  
Barnaby A. I. Lewis ◽  
Declan F. Wain ◽  
Keith S. Murray
Keyword(s):  
Crystal Structures ◽  
Spin Crossover ◽  
Crystal Packing ◽  
Spin Transition ◽  
Double Salt ◽  
Magnetic Studies ◽  
Cationic Precursor ◽  
New Family ◽  
Double Spin ◽  
Crystal Design

A new family of mixed valent, double salt spin crossover compounds containing anionic FeIII and cationic FeII compounds i.e., [FeII{(pz)3CH}2][FeIII(azp)2]2·2H2O (4), [FeII(TPPZ)2][FeIII(azp)2]2]·H2O (5) and [FeII(TPPZ)2][FeIII(azp)2]2]·H2O·3MeCN (6) (where (pz)3CH = tris-pyrazolylmethane, TPPZ = 2,3,5,6, tetrapyridylpyrazine and azp2− = azadiphenolato) has been synthesized and characterised. This is the first time that the rare anionic spin crossover species, [FeIII(azp)2]−, has been used as an anionic component in double salts complexes. Single crystal structures and magnetic studies showed that compound 6 exhibits a spin transition relating to one of the FeIII centres of the constituent FeII and FeIII sites. Crystal structures of the anionic and cationic precursor complexes were also analysed and compared to the double salt products thus providing a clearer picture for future crystal design in double spin crossover materials. We discuss the effects that the solvent and counterion had on the crystal packing and spin crossover properties.

scholarly journals Syntheses and crystal structures of 2-(p-tolyl)-1H-perimidine hemihydrate and 1-methyl-2-(p-tolyl)-1H-perimidine

2022 ◽  
Vol 78 (2) ◽  
Author(s):  
Paulina Kalle ◽  
Sergei V. Tatarin ◽  
Marina A. Kiseleva ◽  
Alexander Yu. Zakharov ◽  
Daniil E. Smirnov ◽  
...  
Keyword(s):  
Water Molecule ◽  
Crystal Structures ◽  
Crystal Packing ◽  
Rotation Axis ◽  
Point Group ◽  
Group Symmetry ◽  
X Ray Diffraction ◽  
Hydrogen Atoms ◽  
H Nmr ◽  
Rotation Axes

The title compounds, 2-(4-methylphenyl)-1H-perimidine hemihydrate (1, C18H14N2·0.5H2O) and 1-methyl-2-(4-methylphenyl)-1H-perimidine (2, C19H16N2), were prepared and characterized by 1H NMR and single-crystal X-ray diffraction. The organic molecule of the hemihydrate lies on a twofold rotation axis while the water molecule lies on the intersection of three twofold rotation axes (point group symmetry 222). As a consequence, the hydrogen atoms that are part of the N—H group and the water molecule as well as the CH3 group of the p-tolyl ring are disordered over two positions. In compound 1, the perimidine and the 2-aryl rings are slightly twisted while its N-methylated derivative 2 has a more distorted conformation because of the steric repulsion between the N-methyl group and the 2-aryl ring. In the crystal structures, molecules of perimidine 2 are held together only by C—H...π contacts while the parent perimidine 1 does not exhibit this type of interaction. Its crystal packing is established by intermolecular N—H...O hydrogen bonds with the solvent water molecules and additionally stabilized by π–π stacking.

scholarly journals Synthesis, Crystal Structures, and Molecular Properties of Three Nitro-Substituted Chalcones

Crystals ◽  
2021 ◽  
Vol 11 (12) ◽  
pp. 1589
Author(s):  
Alam Yair Hidalgo ◽  
Manuel Velasco ◽  
Eduardo Sánchez-Lara ◽  
Abraham Gómez-Rivera ◽  
Miguel A. Vilchis-Reyes ◽  
...  
Keyword(s):  
Crystal Structures ◽  
Functional Groups ◽  
Direct Effect ◽  
Crystal Packing ◽  
Hirshfeld Surface ◽  
Stacking Interactions ◽  
Orthorhombic Space Group ◽  
Trans Conformation ◽  
Space Group ◽  
X Ray

Three functionalized chalcones containing combinations of nitro functional groups have been synthesized via Claisen-Schmidt condensation between 2-nitroacetophenone and nitrobenzaldehyde, and the crystal structures obtained ((E)-1,3-bis(2-nitrophenyl)prop-2-en-1-one, 1a, (E)-1-(2-nitrophenyl)-3-(3-nitrophenyl)prop-2-en-1-one, 1b and (E)-1-(2-nitrophenyl)-3-(4-nitrophenyl)prop-2-en-1-one, 1c), C15H10N2O5, are reported. Compounds 1a and 1c crystallized in the triclinic centrosymmetric space group P1¯, whereas compound 1b crystallized in the orthorhombic space group Pbca. The X-ray analysis reveals that structures 1a and 1b exhibits s-trans conformation, whereas structure 1c exists in s-cis conformation, concerning the olefinic double bonds. In addition, the results show that the position of the nitro substituent attached to the aromatic B-ring has a direct effect on the molecular coplanarity of these compounds. The Hirshfeld surface analysis suggests that the non-covalent π-π stacking interactions are the most important contributors for the crystal packing of 1a and 1b. In 1c, the crystal packing is mainly stabilized by weak intermolecular C―H···O interactions due to the planar nature of the molecule.

scholarly journals Structures of copper(II) 2-chlorobenzoate monohydrate and copper(II) 3,5-dichlorobenzoate trihydrate

2012 ◽  
Vol 5 (1) ◽  
pp. 15-20 ◽  
Author(s):  
Jana Medvecká ◽  
Jozef Halaška ◽  
Klaudia Jomova ◽  
Jan Moncol
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Water Molecule ◽  
Crystal Structures ◽  
Mononuclear Complex ◽  
Stacking Interactions ◽  
Dimeric Complex ◽  
Π Stacking ◽  
Coordinated Water ◽  
Oxygen Atoms

Structures of copper(II) 2-chlorobenzoate monohydrate and copper(II) 3,5-dichlorobenzoate trihydrate The crystal structures of the title compounds, [Cu2(μ2-2-Clbz)4(H2O)2] (1) and [Cu(3,5-Cl2bz)2(H2O)3] (2), have been redetermined at 150 K. The compound 1 forms dimeric complex where two Cu2+ cations are bridged through four 2-chlorobenzoate ligands. The Cu2+ ion in 1 is pentacoordinated by four oxygen atoms of bridging 2-chlorobenzoate ligands and one coordinated water molecule. The compound 2 forms mononuclear complex, where the Cu2+ ion is pentacoordinated by two oxygen atoms of monodentate 3,5-dichlorobenzoate ligands and three coordinated water molecule. Both complexes are connected through O—H· · ·O hydrogen bonds into frameworks. The π-π stacking interactions are also observed in crystal structure of 2.

Hydrogen-bonded chains in threecis-dichloridoplatinum(II) complexes bearing piperidine and amine ligands

2014 ◽  
Vol 70 (3) ◽  
pp. 297-301 ◽  
Author(s):  
Chi Nguyen Thi Thanh ◽  
Ngan Nguyen Bich ◽  
Luc Van Meervelt
Keyword(s):  
Hydrogen Bonding ◽  
Crystal Structures ◽  
Crystal Packing ◽  
Stacking Interactions ◽  
Hydrogen Bonding Interactions ◽  
Π Stacking ◽  
Amine Ligands ◽  
Hydrogen Bonded

The crystal structures ofcis-dichlorido(ethylamine-κN)(piperidine-κN)platinum(II), [PtCl2(C2H7N)(C5H11N)], (I),cis-dichlorido(3-methoxyaniline-κN)(piperidine-κN)platinum(II), [PtCl2(C5H11N)(C7H9NO)], (II), andcis-dichlorido(piperidine-κN)(quinoline-κN)platinum(II), [PtCl2(C5H11N)(C9H7N)], (III), have been determined at 100 K in order to verify the influence of the nonpiperidine ligand on the geometry and crystal packing. The crystal packing is characterized by N—H...Cl hydrogen bonding, resulting in the formation of chains of molecules connected in a head-to-tail fashion. Hydrogen-bonding interactions play a major role in the packing of (I), where the chains further aggregate into planes, but less so in the case of (II) and (III), where π–π stacking interactions are of greater importance.

Synthesis and Crystal Structures of [Cu{HC(pz)3}(SCN)2] and [Cu(tacn)(SCN)2] (HC(pz)3: Tris(Pyrazolyl)Methane; Tacn: 1,4,7-Triazacyclononane)

2003 ◽  
Vol 2003 (5) ◽  
pp. 307-309 ◽  
Author(s):  
Wei-Zheng Shen ◽  
Cheng-Zhi Xie ◽  
Peng Cheng ◽  
Jiu-Tong Chen ◽  
Shi-Ping Yan ◽  
...  
Keyword(s):  
Crystal Structures ◽  
Copper Complexes ◽  
Crystal Packing ◽  
Copper Ions ◽  
Lattice Parameters ◽  
Copper Salt ◽  
Orthorhombic Space Group ◽  
Space Group ◽  
Group A ◽  
Mononuclear Compounds

Two novel copper complexes with formulae [Cu{HC(pz)3}(SCN)2] 1 and [Cu(tacn)(SCN)2] 2 have been obtained by the reaction of HC(pz)3 and tacn with a copper salt and thiocyanate. The complex 1 crystallises in the orthorhombic space group Aba2, with lattice parameters a = 25.7715(7) Å, b = 7.5034(3) Å, c = 16.2328(6) Å, Z = 8, R1 = 0.0613, wR2 = 0.1353. The complex 2 crystallises in the orthorhombic space group P2(1)2(1)2(1), with lattice parameters a = 8.640(4) Å, b = 10.890(5) Å, c = 13.833(6) Å, Z = 4, R1 = 0.0343, wR2 = 0.0679. Both complexes are isostructural mononuclear compounds. The central copper ions of 1 and 2 are coordinated by three nitrogen atoms of the ligands and two nitrogen atoms of the two thiocyanate ions. Depending on the ligands, the two complexes forms different weak bonds resulting in different crystal packing.

Copper(II) complexes with tridentate halogen‐substituted Schiff base ligands: synthesis, crystal structures and investigating the effect of halogenation, leaving group and ligand flexibility on antiproliferative activities

2021 ◽  
Author(s):  
Nazanin Kordestani ◽  
Hadi Amiri Rudbari ◽  
Alexandra R Fernandes ◽  
Luís R Raposo ◽  
André Luz ◽  
...  
Keyword(s):  
Schiff Base ◽  
Anticancer Activity ◽  
Crystal Structures ◽  
Copper Complexes ◽  
Schiff Base Ligands ◽  
Leaving Group ◽  
Leaving Groups ◽  
Tridentate Schiff Base ◽  
Antiproliferative Activities

To investigate the effect of different halogen substituents, leaving groups and the flexibility of ligand on the anticancer activity of copper complexes, sixteen copper(II) complexes with eight different tridentate Schiff-base...

scholarly journals Crystal structures of [Mn(bdc)(Hspar)2(H2O)0.25]·2H2O containing MnO6+1capped trigonal prisms and [Cu(Hspar)2](bdc)·2H2O containing CuO4squares (Hspar = sparfloxacin and bdc = benzene-1,4-dicarboxylate)

2016 ◽  
Vol 72 (1) ◽  
pp. 96-101
Author(s):  
Zhe An ◽  
Jing Gao ◽  
William T. A. Harrison
Keyword(s):  
Hydrogen Bonds ◽  
Water Molecule ◽  
Crystal Structures ◽  
Metal Ion ◽  
Three Dimensional ◽  
Trigonal Prism ◽  
Planar Geometry ◽  
Cationic Complex ◽  
Counter Ion ◽  
Square Planar

The syntheses and crystal structures of 0.25-aqua(benzene-1,4-dicarboxylato-κ2O,O′)bis(sparfloxacin-κ2O,O′)manganese(II) dihydrate, [Mn(C8H4O4)(C19H22F2N4O3)2(H2O)0.25]·2H2O or [Mn(bdc)(Hspar)2(H2O)0.25]·2H2O, (I), and bis(sparfloxacin-κ2O,O′)copper(II) benzene-1,4-dicarboxylate dihydrate, [Cu(C19H22F2N4O3)2](C8H4O4)·2H2O or [Cu(Hspar)2](bdc)·2H2O, (II), are reported (Hspar = sparfloxacin and bdc = benzene-1,4-dicarboxylate). The Mn2+ion in (I) is coordinated by twoO,O′-bidentate Hspar neutral molecules (which exist as zwitterions) and anO,O′-bidentate bdc dianion to generate a distorted MnO6trigonal prism. A very long bond [2.580 (12) Å] from the Mn2+ion to a 0.25-occupied water molecule projects through a square face of the prism. In (II), the Cu2+ion lies on a crystallographic inversion centre and a CuO4square-planar geometry arises from its coordination by twoO,O′-bidentate Hspar molecules. The bdc dianion acts as a counter-ion to the cationic complex and does not bond to the metal ion. The Hspar ligands in both (I) and (II) feature intramolecular N—H...O hydrogen bonds, which closeS(6) rings. In the crystals of both (I) and (II), the components are linked by N—H...O, O—H...O and C—H...O hydrogen bonds, generating three-dimensional networks.

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