scholarly journals Crystal structure of (N 1,N 3-bis{[1-(4-methoxybenzyl)-1H-1,2,3-triazol-4-yl]methylidene}-2,2-dimethylpropane-1,3-diamine)bis(thiocyanato)iron(II)

2021 ◽  
Vol 77 (5) ◽  
pp. 495-499
Author(s):  
Kateryna Znovjyak ◽  
Maksym Seredyuk ◽  
Sergey O. Malinkin ◽  
Iryna A. Golenya ◽  
Tatiana Y. Sliva ◽  
...  
Keyword(s):  
Crystal Packing ◽  
Complex Molecule ◽  
Bond Distance ◽  
High Spin State ◽  
Hirshfeld Surface ◽  
Dimensional Chain ◽  
Neutral Complex ◽  
Complex Molecules ◽  
One Dimensional ◽  
Intermolecular Contacts

The unit cell of the title compound, [FeII(NCS)2(C29H32N8O2)], consists of eight charge-neutral complex molecules. In the complex molecule, the tetradentate ligand N 1,N 3-bis{[1-(4-methoxybenzyl)-1H-1,2,3-triazol-4-yl]methylene}-2,2-dimethylpropane-1,3-diamine coordinates to the FeII ion through the N atoms of the 1,2,3-triazole and aldimine groups. Two thiocyanate anions, coordinated through their N atoms, complete the coordination sphere of the central Fe ion. In the crystal, neighbouring molecules are linked through weak C...C, C...N and C...S interactions into a one-dimensional chain running parallel to [010]. The intermolecular contacts were quantified using Hirshfeld surface analysis and two-dimensional fingerprint plots, revealing the relative contributions of the contacts to the crystal packing to be H...H (37.5%), H...C/C...H (24.7%), H...S/S...H (15.7%) and H...N/N...H (11.7%). The average Fe—N bond distance is 2.167 Å, indicating the high-spin state of the FeII ion, which does not change upon cooling, as demonstrated by low-temperature magnetic susceptibility measurements.

scholarly journals Crystal structure of {N 1,N 3-bis[(1-tert-butyl-1H-1,2,3-triazol-4-yl)methylidene]-2,2-dimethylpropane-1,3-diamine}bis(thiocyanato)iron(II)

2021 ◽  
Vol 77 (5) ◽  
pp. 573-578
Author(s):  
Kateryna Znovjyak ◽  
Maksym Seredyuk ◽  
Sergey O. Malinkin ◽  
Iryna O. Golenya ◽  
Vladimir M. Amirkhanov ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Crystal Packing ◽  
Complex Molecule ◽  
Three Dimensional ◽  
Bond Distance ◽  
High Spin State ◽  
Neutral Complex ◽  
Complex Molecules ◽  
Dimensional Network ◽  
Intermolecular Contacts

The unit cell of the title compound, [FeII(NCS)2(C19H32N8)], consists of two charge-neutral complex molecules. In the complex molecule, the tetradentate ligand N 1 ,N 3-bis[(1-tert-butyl-1H-1,2,3-triazol-4-yl)methylene]-2,2-dimethylpropane-1,3-diamine coordinates to the FeII ion through the N atoms of the 1,2,3-triazole and aldimine groups. Two thiocyanate anions, also coordinated through their N atoms, complete the coordination sphere of the central Fe ion. In the crystal, neighbouring molecules are linked through weak C—H...C/S/N interactions into a three-dimensional network. The intermolecular contacts were quantified using Hirshfeld surface analysis and two-dimensional fingerprint plots, revealing the relative contributions of the contacts to the crystal packing to be H...H 50.8%, H...C/C...H 14.3%, H...S/S...H 20.5% and H...N/N...H 12.1%. The average Fe—N bond distance is 2.170 Å, indicating the high-spin state of the FeII ion, which does not change upon cooling, as demonstrated by low-temperature magnetic susceptibility measurements. DFT calculations of energy frameworks at the B3LYP/6–31 G(d,p) theory level were performed to account for the interactions involved in the crystal structure.

scholarly journals Crystal structure of {N 1,N 3-bis[(1-benzyl-1H-1,2,3-triazol-4-yl)methylidene]-2,2-dimethylpropane-1,3-diamine}bis(thiocyanato-κN)iron(II)

2020 ◽  
Vol 76 (10) ◽  
pp. 1661-1664
Author(s):  
Kateryna Znovjyak ◽  
Maksym Seredyuk ◽  
Sergey O. Malinkin ◽  
Sergiu Shova ◽  
Lutfullo Soliev
Keyword(s):  
Crystal Structure ◽  
Crystal Packing ◽  
Complex Molecule ◽  
Hirshfeld Surface ◽  
Two Dimensional ◽  
Tetradentate Ligand ◽  
Neutral Complex ◽  
Complex Molecules ◽  
Dimensional Network ◽  
Intermolecular Contacts

The unit cell of the title compound, [FeII(NCS)2(C25H28N8)], consists of two charge-neutral complex molecules related by an inversion centre. In the complex molecule, the tetradentate ligand N 1,N 3-bis[(1-benzyl-1H-1,2,3-triazol-4-yl)methylene]-2,2-dimethylpropane-1,3-diamine coordinates to the FeII ion through the N atoms of the 1,2,3-triazole moieties and aldimine groups. Two thiocyanate anions, coordinating through their N atoms, complete the coordination sphere of the central ion. In the crystal, neighbouring molecules are linked through weak C—H...π, C—H...S and C—H...N interactions into a two-dimensional network extending parallel to (011). The intermolecular contacts were quantified using Hirshfeld surface analysis and two-dimensional fingerprint plots, revealing the relative contributions of the contacts to the crystal packing to be H...H (35.2%), H...C/C...H (26.4%), H...S/S...H (19.3%) and H...N/N...H (13.9%).

scholarly journals Crystal structure and Hirshfeld surface analysis of bis(benzoato-κ2 O,O′)[bis(pyridin-2-yl-κN)amine]nickel(II)

2019 ◽  
Vol 75 (9) ◽  
pp. 1301-1305
Author(s):  
Phichitra Phiokliang ◽  
Phakamat Promwit ◽  
Kittipong Chainok ◽  
Nanthawat Wannarit
Keyword(s):  
Surface Analysis ◽  
Crystal Packing ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Distorted Octahedral Geometry ◽  
Monoclinic Space Group ◽  
Complex Molecules ◽  
One Dimensional ◽  
Centroid Distance ◽  
Distorted Octahedral

A new mononuclear NiII complex with bis(pyridin-2-yl)amine (dpyam) and benzoate (benz), [Ni(C7H5O2)2(C10H9N3)], crystallizes in the monoclinic space group P21/c. The NiII ion adopts a cis-distorted octahedral geometry with an [NiN2O4] chromophore. In the crystal, the complex molecules are linked together into a one-dimensional chain by symmetry-related π–π stacking interactions [centroid-to-centroid distance = 3.7257 (17) Å], along with N—H...O and C—H...O hydrogen bonds. The crystal packing is further stabilized by C—H...π interactions, which were investigated by Hirshfeld surface analysis.

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 Crystal structure of the mixed methanol and ethanol solvate of bis{3,4,5-trimethoxy-N′-[1-(pyridin-2-yl)ethylidene]benzohydrazidato}zinc(II)

2020 ◽  
Vol 76 (3) ◽  
pp. 303-308
Author(s):  
Kateryna Znovjyak ◽  
Igor O. Fritsky ◽  
Tatiana Y. Sliva ◽  
Vladimir M. Amirkhanov ◽  
Maksym Seredyuk
Keyword(s):  
Crystal Structure ◽  
Title Compound ◽  
Crystal Packing ◽  
Complex Molecule ◽  
Solvent Molecule ◽  
Hirshfeld Surface ◽  
Two Dimensional ◽  
Complex Molecules ◽  
Ethanol Solvate ◽  
Pyridine Group

The unit cell of the title compound, [Zn(C17H18N3O4)2]·CH4O·C2H6O, contains two complex molecules related by an inversion centre, plus one methanol and one ethanol solvent molecule per complex molecule. In each complex, two deprotonated pyridine aroylhydrazone ligands {3,4,5-trimethoxy-N′-[1-(pyridin-2-yl)ethylidene]benzohydrazide} coordinate to the ZnII ion through the N atoms of the pyridine group and the ketamine, and, additionally, through the O atom of the enolate group. In the crystal, dimers are formed by π–π interactions between the planar ligand moieties, which are further connected by C...O and C...C interactions. The intermolecular interactions were investigated using Hirshfeld surface analysis and two-dimensional fingerprint plots, revealing that the most important contributions for the crystal packing are from H...H (44.8%), H...C/C...H (22.2%), H...O/O...H (18.7%) and C...C (3.9%) interactions.

scholarly journals Crystal structures and Hirshfeld surface analysis of trans-bis(thiocyanato-κN)bis{2,4,6-trimethyl-N-[(pyridin-2-yl)methylidene]aniline-κ2 N,N′}manganese(II) and trans-bis(thiocyanato-κN)bis{2,4,6-trimethyl-N-[(pyridin-2-yl)methylidene]aniline-κ 2 N,N′}nickel(II))

2020 ◽  
Vol 76 (2) ◽  
pp. 288-293
Author(s):  
Siripak Jittirattanakun ◽  
Chatphorn Theppitak ◽  
Nanthawat Wannarit ◽  
Bachari Rotsut ◽  
Kittipong Chainok
Keyword(s):  
Surface Analysis ◽  
Crystal Packing ◽  
Complex Molecule ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Central Metal ◽  
X Ray Diffraction ◽  
Subtle Change ◽  
Intermolecular Contacts ◽  
Bidentate Schiff Base Ligand

Two new mononuclear metal complexes involving the bidentate Schiff base ligand 2,4,6-trimethyl-N-[(pyridin-2-yl)methylidene]aniline (C15H16N2 or PM-TMA), [Mn(NCS)2(PM-TMA)2] (I) and [Ni(NCS)2(PM-TMA)2] (II), were synthesized and their structures determined by single-crystal X-ray diffraction. Although the title compounds crystallize in different crystal systems [triclinic for (I) and monoclinic for (II)], both asymmetric units consist of one-half of the complex molecule, i.e. one metal(II) cation, one PM-TMA ligand, and one N-bound thiocyanate anion. In both complexes, the metal(II) cation is located on a centre of inversion and adopts a distorted octahedral coordination environment defined by four N atoms from two symmetry-related PM-TMA ligands in the equatorial plane and two N atoms from two symmetry-related NCS− anions in a trans axial arrangement. The trimethylbenzene and pyridine rings of the PM-TMA ligand are oriented at dihedral angles of 74.18 (7) and 77.70 (12)° for (I) and (II), respectively. The subtle change in size of the central metal cations leads to a different crystal packing arrangement for (I) and (II) that is dominated by weak C—H...S, C—H...π, and π–π interactions. Hirshfeld surface analysis and two-dimensional fingerprint plots were used to quantify these intermolecular contacts, and indicate that the most significant contacts in packing are H...H [48.1% for (I) and 54.9% for (II)], followed by H...C/C...H [24.1% for (I) and 15.7% for (II)], and H...S/S...H [21.1% for (I) and 21.1% for (II)].

scholarly journals Chiral crystallization of a zinc(II) complex

2021 ◽  
Vol 77 (5) ◽  
pp. 542-546
Author(s):  
Shabana Noor ◽  
Shintaro Suda ◽  
Tomoyuki Haraguchi ◽  
Fehmeeda Khatoon ◽  
Takashiro Akitsu
Keyword(s):  
Hydrogen Bond ◽  
Schiff Base ◽  
Complex Molecule ◽  
Solvent Molecule ◽  
Hirshfeld Surface ◽  
Supramolecular Interactions ◽  
Orthorhombic Space Group ◽  
Complex Molecules ◽  
Trigonal Bipyramidal ◽  
Distorted Trigonal Bipyramidal

The compound, {6,6′-dimethoxy-2,2′-[(4-azaheptane-1,7-diyl)bis(nitrilomethanylidyne)]diphenolato}zinc(II) methanol monosolvate, [Zn(C22H27N3O4)]·CH3OH, at 298 K crystallizes in the orthorhombic space group Pna21. The Zn atom is coordinated by a pentadentate Schiff base ligand in a distorted trigonal–bipyramidal N3O2 geometry. The equatorial plane is formed by the two phenolic O and one amine N atom. The axial positions are occupied by two amine N atoms. The distorted bipyramidal geometry is also supported by the trigonality index (τ), which is found to be 0.85 for the molecule. In the crystal, methanol solvent molecule is connected to the complex molecule by an O—H...O hydrogen bond and the complex molecules are connected by weak supramolecular interactions, so achiral molecules generate a chiral crystal. The Hirshfeld surface analysis suggests that H...H contacts account for the largest percentage of all interactions.

A one-dimensional coordination polymer based on a di-Schiff base supported trinuclear CuIIsubunit

2012 ◽  
Vol 68 (4) ◽  
pp. m97-m99
Author(s):  
Liangliang Zhang ◽  
Fuling Liu ◽  
Shuai Yuan ◽  
Xiaoyang Wang ◽  
Di Sun
Keyword(s):  
Schiff Base ◽  
Coordination Polymer ◽  
Hydrogen Bonds ◽  
Crystal Packing ◽  
The Other ◽  
Stacking Interactions ◽  
Dimensional Chain ◽  
One Dimensional ◽  
The Stability ◽  
Methyl Benzene

A novel one-dimensional CuIIcoordination polymer,catena-poly[bis(μ4-3-{[2-(3-hydroxy-2-oxidobenzylidene)hydrazinylidene]methyl}benzene-1,2-diolato)dimethanoltricopper(II)], [Cu3(C14H10N2O4)2(CH3OH)2]n, (I), was constructed with a di-Schiff base supported centrosymmetric trinuclear CuIIsubunit. In the subunit, two peripheral symmetry-related CuIIcations have square-pyramidal CuNO4geometry and the central third CuIIcation lies on an inversion centre with octahedral CuN2O4geometry. In (I), each partially deprotonated di-Schiff base 3-{[2-(3-hydroxy-2-oxidobenzylidene)hydrazinylidene]methyl}benzene-1,2-diolate ligand (Hbcaz3−) acts as a heptadentate ligand to bind the CuIIcentres into chains along theaaxis. A centrosymmetric Cu2O2unit containing an asymmetrically bridging O atom, being axial at one Cu atom and equatorial at the other Cu atom, links the trinuclear CuIIsubunit into a one-dimensional chain, which is reinforced by intramolecular phenol–methanol O—H...O and methanol–phenolate O—H...O hydrogen bonds. Interchain π–π stacking interactions between pyrocatechol units, with a distance of 3.5251 (18) Å, contribute to the stability of the crystal packing.

Chloro(N,N′-dimethyldithiocarbamato-κ2 S,S′)(1,10-phenanthroline-κ2 N,N′)copper(II)

2006 ◽  
Vol 62 (7) ◽  
pp. m1589-m1591
Author(s):  
Okabe Nobuo ◽  
Tomoda Munehiro ◽  
Odoko Mamiko ◽  
Yodoshi Masahiro
Keyword(s):  
Crystal Structure ◽  
Title Complex ◽  
Mirror Plane ◽  
Coordination Geometry ◽  
Phen Ligand ◽  
Dimensional Chain ◽  
Complex Molecules ◽  
One Dimensional ◽  
Cl Atoms ◽  
Cl Atom

In the crystal structure of the title complex, [CuII(C3H6NS2)Cl(C12H8N2)], the CuII atom has a distorted square-pyramidal coordination geometry comprising one S,S′-bidentate dimethyldithiocarbamate (Me2dtc) ligand, one N,N′-bidentate 1,10-phenanthroline (phen) ligand and an apical Cl atom. A mirror plane passes through the Cu and Cl atoms, and also through the Csp 2—N bond of the dithiocarbamate. The complex molecules are linked together by C—H...Cl hydrogen bonds, forming a bilayered one-dimensional chain along the a axis.

scholarly journals Crystal structure and Hirshfeld surface analysis of one-dimensional copper(II) coordination polymer incorporating succinate and tetramethylethylenediamine ligands

2020 ◽  
Vol 76 (7) ◽  
pp. 1038-1041
Author(s):  
Adnan M. Qadir ◽  
Sevgi Kansiz ◽  
Necmi Dege ◽  
Georgina M. Rosair ◽  
Turganbay S. Iskenderov
Keyword(s):  
Surface Analysis ◽  
Copper Nitrate ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Planar Geometry ◽  
Basic Solution ◽  
One Dimensional ◽  
Square Planar ◽  
Intermolecular Contacts ◽  
Polymeric Chains

The reaction of copper nitrate with succinic acid (succH) and N,N,N′,N′-tetramethylethylenediamine (TMEDA) in basic solution produces the complex catena-poly[[[(N,N,N′,N′-tetramethylethylenediamine-κ2 N,N′)copper(II)]-μ-succinato-κ2 O 1:O 4] tetrahydrate], {[Cu(C4H4O4)(C6H16N2)]·4H2O} n or {[Cu(succ)(tmeda)]·4H2O} n . Each carboxylate group of the succinate ligand coordinates to a CuII atom in a monodentate fashion, giving rise to a distorted square-planar geometry. The succinate ligands bridge the CuII centres, forming one-dimensional polymeric chains. Hydrogen bonds between the ligands and water molecules link these chains into sheets that lie parallel to the ac plane. Hirshfeld surface analysis, d norm and two-dimensional fingerprint plots were examined to verify the contributions of the different intermolecular contacts within the supramolecular structure.

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