scholarly journals Crystal structure ofcis-bis[4-phenyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylidene)hydrazinecarbothioamidato-κ2N1,S]nickel(II) monohydrate tetrahydrofuran disolvate

2014 ◽  
Vol 70 (8) ◽  
pp. 101-103 ◽  
Author(s):  
Adriano Bof de Oliveira ◽  
Bárbara Regina Santos Feitosa ◽  
Christian Näther ◽  
Inke Jess
Keyword(s):  
Metal Ion ◽  
Molar Ratio ◽  
Planar Geometry ◽  
Water Molecules ◽  
Complex Molecules ◽  
Hydrogen Bonding Interactions ◽  
Square Planar ◽  
Thiosemicarbazone Complexes ◽  
Solvent Molecules ◽  
Centrosymmetric Dimers

The reaction of NiIIacetate tetrahydrate with the ligand 4-phenyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylidene)hydrazinecarbothioamide in a 2:1 molar ratio yielded the title compound, [Ni(C16H16N3S)2]·2C4H8O·H2O. The deprotonated ligands act asN,S-donors, forming five-membered metallacycles with the metal ion exhibiting aciscoordination mode unusual for thiosemicarbazone complexes. The NiIIion is four-coordinated in a tetrahedrally distorted square-planar geometry.Trans-arranged anagostic C—H...Ni interactions are observed. In the crystal, the complex molecules are linked by water molecules through N—H...O and O—H...S hydrogen-bonding interactions into centrosymmetric dimers stacked along thecaxis, forming rings of graph-setR44(12). Classical O—H...O hydrogen bonds involving the water and tetrahydrofuran solvent molecules as well as weak C—H...π interactions are also present.

scholarly journals (2,2′-Bipyridine-κ2N,N′)bis(4-formylbenzoato-κO1)copper(II)

2012 ◽  
Vol 68 (8) ◽  
pp. m1062-m1063 ◽  
Author(s):  
Jin-li Qi ◽  
Wei Xu
Keyword(s):  
Hydrogen Bonding ◽  
Rotation Axis ◽  
Planar Geometry ◽  
Carboxylate Group ◽  
Two Dimensional ◽  
Complex Molecules ◽  
Bipy Ligand ◽  
Hydrogen Bonding Interactions ◽  
Carboxylate Groups ◽  
Square Planar

The title mononuclear CuIIcomplex, [Cu(C8H5O3)2(C10H8N2)], is comprised of a CuIIcation, two 4-formylbenzoate (L−) ligands and a 2,2′-bipyridine (bipy) ligand. The CuIIion and bipy ligand lie on a crystallographic twofold rotation axis; the CuIIion is coordinated by two N atoms from one bipy ligand and two O atoms from two different carboxylate groups of twoL−ligands, exhibiting effectively a distorted square-planar geometry. The complex molecules are interlinked to generate two-dimensional supramolecular layers in theabplane, formed by C—H...O hydrogen bonds, where the O acceptor is the O atom from the carboxylate group not involved in coordination to the CuIIion. The two-dimensional layers are stacked in a sequenceviaC—H...O hydrogen-bonding interactions where the formyl O atom acts as acceptor.

scholarly journals A new example of intramolecular C—H...Ni anagostic interactions: synthesis, crystal structure and Hirshfeld analysis ofcis-bis[4-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylidene)hydrazinecarbothioamidato-κ2N1,S]nickel(II) dimethylformamide monosolvate

2017 ◽  
Vol 73 (6) ◽  
pp. 859-863 ◽  
Author(s):  
Adriano Bof de Oliveira ◽  
Johannes Beck ◽  
Sônia Elizabeth Brown S. Mellone ◽  
Jörg Daniels
Keyword(s):  
Crystal Structure ◽  
Crystal Packing ◽  
Hirshfeld Surface ◽  
Molar Ratio ◽  
Acetate Tetrahydrate ◽  
Complex Molecules ◽  
One Dimensional ◽  
Square Planar ◽  
Hirshfeld Analysis ◽  
Solvent Molecules

The reaction of NiIIacetate tetrahydrate with 4-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylidene)hydrazinecarbothioamide in a 2:1 molar ratio and recrystallization from dimethylformamide yielded the title compound, [Ni(C12H14N3S)2]·C3H7NO. The ligands act as monoanionic κ2N1,S-donors, forming five-membered metallarings. The NiIIion is fourfold coordinated in a distorted square-planarcis-configuration, which is rather uncommon for monothiosemicarbazone complexes. Intramolecular H...Nitrans-interactions are observed [H...Ni distances are 2.50 and 2.57 Å] and thus anagostic interactions can be suggested. The Hirshfeld surface analysis indicates that the major contributions for the crystal packing are H...H (66.6%), H...S (12.3%) and H...C (10.9%) interactions. In the crystal, the complex molecules are linked by dimethylformamide solvent molecules through N—H...O interactions into one-dimensional hydrogen-bonded polymers along [010].

scholarly journals Bis{2-methoxy-6-[(E)-(4-methylbenzyl)iminomethyl]phenolato}palladium(II) chloroform monosolvate

2014 ◽  
Vol 70 (8) ◽  
pp. m289-m290 ◽  
Author(s):  
Hadariah Bahron ◽  
Amalina Mohd Tajuddin ◽  
Wan Nazihah Wan Ibrahim ◽  
Suchada Chantrapromma ◽  
Hoong-Kun Fun
Keyword(s):  
Solvent Molecule ◽  
Title Complex ◽  
The Other ◽  
Planar Geometry ◽  
Inversion Center ◽  
Complex Molecules ◽  
Square Planar ◽  
Solvent Molecules ◽  
Cl Atom ◽  
Full Occupancy

In the title complex, [Pd(C16H16NO2)2]·CHCl3, the PdIIcation lies on an inversion center. One Cl atom of the CHCl3solvent molecule lies on a twofold axis and the C—H group is disordered with equal occupancies about this axis with the other Cl atom in a general position with full occupancy. The PdIIcation is four-coordinate and adopts a square-planar geometryviacoordination of the imine N and phenolic O atoms of the two bidentate Schiff base anions. The N and O atoms of these ligands are mutuallytrans. The plane of the benzene ring makes a dihedral angle of 73.52 (10)° with that of the methoxyphenolate ring. In the crystal, molecules of the PdIIcomplex are arranged into sheets parallel to theacplane, and the chloroform solvent molecules are located in the interstitial areas between the complex molecules. Weak intermolecular C—H...O and C—H...π interactions stabilize the packing.

scholarly journals trans-Chlorido(4-fluorobenzenethiolato-κS)bis(triphenylphosphane-κP)palladium(II) methanol hemisolvate

2014 ◽  
Vol 70 (3) ◽  
pp. m92-m93
Author(s):  
Alcives Avila-Sorrosa ◽  
Ericka Santacruz-Juárez ◽  
Alicia Reyes-Arellano ◽  
Reyna Reyes-Martínez ◽  
David Morales-Morales
Keyword(s):  
Hydrogen Bonding ◽  
Coordination Sphere ◽  
Title Compound ◽  
Solvent Molecule ◽  
Planar Geometry ◽  
Complex Molecules ◽  
Hydrogen Bonding Interactions ◽  
Square Planar

The title compound, [Pd(SC6H4F-p)Cl(PPh3)2]·0.5CH3OH, features a PdIIcomplex with two triphenylphosphane (PPh3) ligands arranged in atransconformation, with one chloride and one 4-fluorobenzenethiolate ligand completing the coordination sphere, giving rise to a slightly distorted square-planar geometry of the PdIIion. The methanol solvent molecule is disordered about an inversion centre with an occupancy of 0.25 for each molecule. In the crystal, weak C—H...Cl hydrogen-bonding interactions between the complex molecules generate chain frameworks parallel to [010].

scholarly journals trans-Bis(5-amino-1,3,4-thiadiazol-2-thiolato-κS2)bis(triphenylphosphane-κP)palladium(II) dimethyl sulfoxide disolvate hemihydrate

2012 ◽  
Vol 68 (4) ◽  
pp. m483-m484
Author(s):  
Felipe Chontal-Vidal ◽  
Maricela Arroyo-Gómez ◽  
Simón Hernández-Ortega ◽  
Reyna Reyes-Martínez ◽  
David Morales-Morales
Keyword(s):  
Dimethyl Sulfoxide ◽  
Complex Molecule ◽  
Title Complex ◽  
Molar Ratio ◽  
Planar Geometry ◽  
Water Molecules ◽  
Asymmetric Unit ◽  
Square Planar ◽  
Thiadiazole Ring ◽  
A Chain

The title complex, [Pd(C2H2N3S2)2(C18H15P)2]·2C2H6OS·0.5H2O, was obtained from the reaction oftrans-[(Ph3P)2PdCl2] with 5-amino-1,3,4-thiadiazole-2-thione (SSNH2) in a 2:1 molar ratio. The PdIIatom, located in a crystallographic center of symmetry, has a square-planar geometry with two triphenylphosphineP-coordinated molecules and two SSNH2ligands with the S atoms in atransconformation. The latter ligand exhibits N—H...N hydrogen-bonding contacts formed by the amino group with the thiadiazole ring, generating a chain along thecaxis. The asymmetric unit contains one half of the complex molecule along with disordered dimethyl sulfoxide and water molecules.

scholarly journals Crystal structure of aqua{μ-N-[3-(dimethylamino)propyl]-N′-2-(oxidophenyl)oxamidato}(1,10-phenanthroline-5,6-dione)dicopper(II) perchlorate hemihydrate

2015 ◽  
Vol 71 (6) ◽  
pp. 667-670
Author(s):  
Xin Zhang ◽  
Yan-Tuan Li ◽  
Zhi-Yong Wu
Keyword(s):  
Water Molecule ◽  
Complex Cation ◽  
Three Dimensional ◽  
Planar Geometry ◽  
Water Molecules ◽  
Stacking Interactions ◽  
Solvent Water Molecule ◽  
Solvent Water ◽  
Hydrogen Bonding Interactions ◽  
Square Planar

The title compound, [Cu2(C13H16N3O3)(C12H6N2O2)(H2O)]ClO4·0.5H2O, consists of acis-oxamide-bridged binuclear CuIIcomplex cation, a perchlorate anion and half a solvent water molecule. One CuIIcation isN,N′,N",O-chelated by anN-[3-(dimethylamino)propyl]-N′-(2-hydroxyphenyl)oxamide trianion in a distorted square-planar geometry, whereas the other CuIIcation isO,O′-chelated by the oxamide moiety of the anion andN,N′-chelated by a 1,10-phenanthroline-5,6-dione molecule, and a water molecule further coordinates the second CuIIcation, completing a distorted square-pyramidal coordination geometry. In the crystal, classical O—H...O hydrogen bonds, weak C—H...O hydrogen-bonding interactions and π–π stacking interactions link the complex cations, anions and solvent water molecules into a three-dimensional supramolecular architecture. In the crystal, the dimethylaminopropyl unit of the oxamide anion is disordered over two positions with an occupancy ratio of 0.561 (11):0.439 (11); the solvent water molecule is also disordered over two positions, the occupancy ratio being 0.207 (10):0.293 (10).

scholarly journals Synthesis, Structure and In Vitro Anticancer Activity of Pd(II) Complex of Pyrazolyl-s-Triazine Ligand; A New Example of Metal-Mediated Hydrolysis of s-Triazine Pincer Ligand

Crystals ◽  
2021 ◽  
Vol 11 (2) ◽  
pp. 119
Author(s):  
Jamal Lasri ◽  
Matti Haukka ◽  
Hessa H. Al-Rasheed ◽  
Nael Abutaha ◽  
Ayman El-Faham ◽  
...  
Keyword(s):  
Thermal Conditions ◽  
Molar Ratio ◽  
Chloride Salt ◽  
Pincer Ligand ◽  
Hydrogen Bonding Interactions ◽  
Square Planar ◽  
Hirshfeld Analysis ◽  
Hydrolysis Of ◽  
Mcf 7

The square planar complex [Pd(PT)Cl(H2O)]*H2O (HPT: 6-(3,5-dimethyl-1H-pyrazol-1-yl)-1,3,5-triazine-2,4(1H,3H)-dione) was obtained by the reaction of 2-methoxy-4,6-bis(3,5-dimethyl-1H-pyrazol-1-yl)-1,3,5-triazine (MBPT) pincer ligand with PdCl2 in a molar ratio (1:1) under thermal conditions and using acetone as a solvent. The reaction proceeded via C-N cleavage of one C-N moiety that connects the pyrazole and s-triazine combined with the hydrolysis of the O-CH3 group. The reaction of the chloride salt of its higher congener (PtCl2) gave [Pt(3,5-dimethyl-1H-pyrazole)2Cl2]. The crystal structure of [Pd(PT)Cl(H2O)]*H2O complex is stabilized by inter- and intra-molecular hydrogen bonding interactions. Hirshfeld analysis revealed that the H...H (34.6%), O...H (23.6%), and Cl...H (7.8%) interactions are the major contacts in the crystal. The charges at Pd, H2O, Cl and PT are changed to 0.4995, 0.2216, −0.4294 and −0.2917 instead of +2, 0, −1 and −1, respectively, using the MPW1PW91 method. [Pd(PT)Cl(H2O)]*H2O complex has almost equal activities against MDA-MB-231 and MCF-7 cell lines with IC50 of 38.3 µg/mL.

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.

scholarly journals Disorder of the dimeric TCNQ–TCNQ unit in the crystal structure of [Ni(bpy)3]2(TCNQ–TCNQ)(TCNQ)2·6H2O (TCNQ is 7,7,8,8-tetracyanoquinodimethane)

2017 ◽  
Vol 73 (1) ◽  
pp. 8-12
Author(s):  
Juraj Černák ◽  
Juraj Kuchár ◽  
Michal Hegedüs
Keyword(s):  
Crystal Structure ◽  
Radical Anion ◽  
Title Complex ◽  
Molar Ratio ◽  
Water Molecules ◽  
Aqueous Methanol ◽  
Solvent Water ◽  
Hydrogen Bonding Interactions ◽  
Methanol System ◽  
Anion Radicals

Crystallization from an aqueous methanol system composed of Ni(NO3)2, 2,2′-bipyridine (bpy) and LiTCNQ (TCNQ is 7,7,8,8-tetracyanoquinodimethane) in a 1:3:2 molar ratio yielded single crystals of bis[tris(2,2′-bipyridine-κ2N,N′)nickel(II)] bis(7,7,8,8-tetracyanoquinodimethane radical anion) bi[7,7,8,8-tetracyanoquinodimethanide] hexahydrate, [Ni(C10H8N2)3]2(C24H8N8)(C12H4N4)2·6H2O or [Ni(bpy)3]2(TCNQ–TCNQ)(TCNQ)2·6H2O. The crystal structure comprises [Ni(bpy)3]2+complex cations, two centrosymmetric crystallographically independent TCNQ·−anion radicals with π-stacked exo groups, and an additional dimeric TCNQ–TCNQ unit which comprises 75.3 (9)% of a σ-dimerized (TCNQ–TCNQ)2−dianion and 24.7 (9)% of two TCNQ·−anion radicals with tightly π-stacked exo groups. The title complex represents the first example of an NiIIcomplex containing a σ-dimerized (TCNQ–TCNQ)2−dianion. Disordered solvent water molecules present in the crystal structure participate in hydrogen-bonding interactions.

scholarly journals Nickel(II)-Based Building Blocks with Schiff Base Derivatives: Experimental Insights and DFT Calculations

Molecules ◽  
2021 ◽  
Vol 26 (17) ◽  
pp. 5316
Author(s):  
Néstor Novoa ◽  
Carolina Manzur ◽  
Thierry Roisnel ◽  
Samia Kahlal ◽  
Jean-Yves Saillard ◽  
...  
Keyword(s):  
Schiff Base ◽  
General Formula ◽  
Metal Ion ◽  
Density Functional ◽  
Building Blocks ◽  
Switching Behavior ◽  
Planar Geometry ◽  
Centrosymmetric Dimer ◽  
Square Planar ◽  
Tridentate Schiff Base

We have recently reported a series of neutral square planar tridentate Schiff base (L) complexes of the general formula [(L)M(py)], showing relatively high first-order hyperpolarizabilities and NLO redox switching behavior. In the present study, new members of this family of compounds have been prepared with the objective to investigate their potential as building blocks in the on-demand construction of D-π-A push–pull systems. Namely, ternary nickel(II) building blocks of general formula [(LA/D)Ni(4-pyX)] (4–7), where LA/D stands for an electron accepting or donating dianionic O,N,O-tridentate Schiff base ligand resulting from the monocondensation of 2-aminophenol or its 4-substituted nitro derivative and β-diketones R-C(=O)CH2C(=O)CH3 (R = methyl, anisyl, ferrocenyl), and 4-pyX is 4-iodopyridine or 4-ethynylpyridine, were synthesized and isolated in 60–78% yields. Unexpectedly, the Sonogashira cross-coupling reaction between the 4-iodopyridine derivative 6 and 4-ethynylpyridine led to the formation of the bis(4-pyridyl) acetylene bridged centrosymmetric dimer [{(LD)Ni}2(µ2-py-C≡C-py)] (8). Complexes 4–8 were characterized by elemental analysis, FT-IR and NMR spectroscopy, single crystal X-ray diffraction and computational methods. In each compound, the four-coordinate Ni(II) metal ion adopts a square planar geometry with two nitrogen and two oxygen atoms as donors occupying trans positions. In 8, the Ni…Ni separation is of 13.62(14) Å. Experimental results were proved and explained theoretically exploiting Density Functional Theory calculations.

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