scholarly journals Crystal structure of NiFe(CO)5[tris(pyridylmethyl)azaphosphatrane]: a synthetic mimic of the NiFe hydrogenase active site incorporating a pendant pyridine base

2019 ◽  
Vol 75 (4) ◽  
pp. 438-442 ◽  
Author(s):  
Natwara Sutthirat ◽  
Joseph W. Ziller ◽  
Jenny Y. Yang ◽  
Zachary Thammavongsy
Keyword(s):  
Crystal Structure ◽  
Ir Spectroscopy ◽  
Hydrogen Bonds ◽  
Active Site ◽  
Title Complex ◽  
Reduced Form ◽  
Supramolecular Framework ◽  
Complex Molecules ◽  
Π Interactions

The reaction of Ni(TPAP)(COD) {where TPAP = [(NC5H4)CH2]3P(NC2H4)3N} with Fe(CO)5 resulted in the isolation of the title heterobimetallic NiFe(TPAP)(CO)5 complex di-μ-carbonyl-tricarbonyl[2,8,9-tris(pyridin-2-ylmethyl)-2,5,8,9-tetraaza-1-phosphabicyclo[3.3.3]undecane]ironnickel, [FeNi(C24H30N7P)(CO)5]. Characterization of the complex by 1H and 31P NMR as well as IR spectroscopy are presented. The structure of NiFe(TPAP)(CO)5 reveals three terminally bound CO molecules on Fe0, two bridging CO molecules between Ni0 and Fe0, and TPAP coordinated to Ni0. The Ni—Fe bond length is 2.4828 (4) Å, similar to that of the reduced form of the active site of NiFe hydrogenase (∼2.5 Å). Additionally, a proximal pendant base from one of the non-coordinating pyridine groups of TPAP is also present. Although involvement of a pendant base has been cited in the mechanism of NiFe hydrogenase, this moiety has yet to be incorporated in a structurally characterized synthetic mimic with key structural motifs (terminally bound CO or CN ligands on Fe). Thus, the title complex NiFe(TPAP)(CO)5 is an unique synthetic model for NiFe hydrogenase. In the crystal, the complex molecules are linked by C—H...O hydrogen bonds, forming undulating layers parallel to (100). Within the layers, there are offset π–π [intercentroid distance = 3.2739 (5) Å] and C—H...π interactions present. The layers are linked by further C—H...π interactions, forming a supramolecular framework.

scholarly journals The crystal structures of the ligand N-(quinolin-8-yl)pyrazine-2-carboxamide and of a tetranuclear copper(II) complex

2019 ◽  
Vol 75 (6) ◽  
pp. 755-761 ◽  
Author(s):  
Dilovan S. Cati ◽  
Helen Stoeckli-Evans
Keyword(s):  
Hydrogen Bonds ◽  
Title Complex ◽  
Tridentate Ligand ◽  
Inversion Symmetry ◽  
Supramolecular Framework ◽  
Asymmetric Unit ◽  
Complex Molecules ◽  
Paddle Wheel ◽  
Π Interactions ◽  
Independent Molecules

The title tridentate ligand, C14H10N4O, N-(quinolin-8-yl)pyrazine-2-carboxamide (HL1), crystallizes with three independent molecules (A, B and C) in the asymmetric unit. All three molecules are relatively planar (r.m.s. deviations are 0.068, 0.055 and 0.06 Å, respectively), with the NH H atom forming three-centered (bifurcated) intramolecular N—H...N hydrogen bonds in each molecule. There is also an intramolecular C—H...O contact present in each molecule, involving the benzene ring of the quinoline unit and the amide carboxamide O atom. In the crystal, the three molecules stack in columns with the various molecules being linked by offset π-π interactions [intercentroid distances vary from 3.367 (5) to 3.589 (5) Å], forming layers parallel to the ab plane. The title complex, [Cu4(C42H44N8O16)]·2CH3OH, {hexa-μ-acetato-1:2κ2 O:O′;2:3κ8 O:O′;3:4κ2 O:O′-dimethanol-1κO,2κO-bis[N-(quinolin-8-yl)pyrazine-2-carboxamide]-1κ3 N,N′,N′′;4κ3 N,N′,N′′-tetracopper(II) methanol disolvate} (I), was obtained by the reaction of HL1 with Cu(CH3CO2)2. It consists of a tetranuclear complex with a central tetrakis(μ-acetato)dicopper paddle-wheel moiety linked on either side via bridging acetato ions to a mononuclear copper(II)–(L1) complex; it crystallizes as a methanol disolvate. The complex possesses inversion symmetry, being located about a center of symmetry situated at the mid-point of the Cu...Cu bond of the paddle-wheel moiety. In the crystal, the complex molecules are linked by O—H...O hydrogen bonds, forming chains along the [01\overline{1}] direction, which are linked by offset π–π interactions [intercentroid distance = 3.7367 (11) Å] and C—H...O hydrogen bonds, leading to the formation of a supramolecular framework.

scholarly journals Crystal structure of bis(azido-κN)bis[2,5-bis(pyridin-2-yl)-1,3,4-thiadiazole-κ2N2,N3]cobalt(II)

2015 ◽  
Vol 71 (5) ◽  
pp. 452-454 ◽  
Author(s):  
Abdelhakim Laachir ◽  
Fouad Bentiss ◽  
Salaheddine Guesmi ◽  
Mohamed Saadi ◽  
Lahcen El Ammari
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Title Complex ◽  
Octahedral Coordination ◽  
Maximum Deviation ◽  
Coordination Geometry ◽  
Acta Cryst ◽  
Π Interactions ◽  
The Mean

In the mononuclear title complex, [Co(N3)2(C12H8N4S)2], the cobalt(II) atom is located on an inversion centre and displays an axially weakly compressed octahedral coordination geometry. The equatorial positions are occupied by the N atoms of two 2,5-bis(pyridin-2-yl)-1,3,4-thiadiazole ligands, whereas the axial positions are occupied by N atoms of the azide anions. The thiadiazole and pyridine rings linked to the metal are almost coplanar, with a maximum deviation from the mean plane of 0.0273 (16) Å. The cohesion of the crystal is ensured by weak C—H...N hydrogen bonds and by π–π interactions between pyridine rings [intercentroid distance = 3.6356 (11) Å], forming a layered arrangement parallel to (001). The structure of the title compound is isotypic with that of the analogous nickel(II) complex [Laachiret al.(2013).Acta Cryst.E69, m351–m352].

scholarly journals Crystal structure and Hirshfeld surface analysis of dichlorido(methanol-κO)bis(2-methylpyridine-κN)copper(II)

2020 ◽  
Vol 76 (11) ◽  
pp. 1771-1774
Author(s):  
J. Prakasha Reddy
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Oxygen Atom ◽  
Rotation Axis ◽  
Hirshfeld Surface ◽  
Title Complex ◽  
Complex Molecules ◽  
Crystal Complex ◽  
Tetragonal Pyramidal ◽  
Cl Atoms

In the title complex, [CuCl2(C6H7N)2(CH3OH)], the copper atom is five-coordinated by two nitrogen atoms of 2-methylpyridine ligands, two chloro ligands and an oxygen atom of the methanol molecule, being in a tetragonal–pyramidal environment with N and Cl atoms forming the basal plane. In the crystal, complex molecules related by the twofold rotation axis are joined into dimeric units by pairs of O—H...Cl hydrogen bonds. These dimeric units are assembled through C—H...Cl interactions into layers parallel to (001).

A Zinc(II)-Silver(I) Bimetallic Coordination Polymer Assembled Through Argentophilic and π-π Interactions, f[Zn(phen)2(H2O) {Ag(CN)2g][Ag(CN)2]·MeOH}n (phen=1,10-Phenanthroline)

2013 ◽  
Vol 68 (2) ◽  
pp. 161-167 ◽  
Author(s):  
Muhammad Monim-ul-Mehbooba ◽  
Muhammad Ramzan ◽  
Tobias Rüffe ◽  
Heinrich Lang ◽  
Shafqat Naddem ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Thermal Analysis ◽  
Ir Spectroscopy ◽  
Coordination Polymer ◽  
Hydrogen Bonds ◽  
X Ray ◽  
Π Interactions ◽  
X Ray Crystallography ◽  
3D Network ◽  
Argentophilic Interactions

A cyanido-bridged Zn(II)-Ag(I) bimetallic coordination polymer, {[Zn(phen)2(H2O){Ag(CN)2}] [Ag(CN)2]·MeOH}n (1), was prepared using ZnCl2, 1,10-phenanthroline (phen) and K[Ag(CN)2] and characterized by IR spectroscopy, thermal analysis and X-ray crystallography. The crystal structure of 1 consists of dinuclear [Zn(phen)2(H2O){Ag(CN)2}]+ cations, [Ag(CN)2]- anions and a methanol molecule. The non-coordinated [Ag(CN)2]- anions are linked to the [Zn(phen)2(H2O){Ag(CN)2}]+ complex cations through argentophilic interactions leading to the formation of chains. The chains are connected by hydrogen bonds and π-π interactions to give a 3D network.

scholarly journals Crystal structure of tetraaquabis(8-chloro-9,10-dioxo-9,10-dihydroanthracene-1-carboxylato-κO1)cobalt(II) dihydrate

2014 ◽  
Vol 70 (10) ◽  
pp. m357-m358
Author(s):  
Wen-Juan Cai ◽  
Bo Liu ◽  
Feng-Yi Liu ◽  
Jun-Feng Kou
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Supramolecular Structure ◽  
Three Dimensional ◽  
Title Complex ◽  
Organic Ligands ◽  
Octahedral Coordination ◽  
Coordination Geometry ◽  
Π Interactions ◽  
Carboxylate Anions

In the title complex, [Co(C15H6ClO4)2(H2O)4]·2H2O, the CoIIion is bound by two carboxylate O atoms of two 5-chloro-9,10-anthraquinone-1-carboxylate anions and four water O atoms in atransconformation, forming an irregular octahedral coordination geometry. This arrangement is stabilized by intramolecular O—H...O hydrogen bonds between water and carboxylate. Further O—H...O hydrogen bonds between coordinating and non-coordinating water and carboxylate produce layers of molecules that extend parallel to (001). The organic ligands project above and below the plane. Those ligands of adjacent planes are interdigitated and there are π–π interactions between them with centroid–centroid distances of 3.552 (2) and 3.767 (2) Å that generate a three-dimensional supramolecular structure.

2,6-Dimethylpyridinium hydrogen (2R,3R)-(+)-tartrate sesquihydrate

2006 ◽  
Vol 62 (4) ◽  
pp. o1433-o1434
Author(s):  
Zi-Liang Wang ◽  
Ming-Xue Li ◽  
Lin-Heng Wei ◽  
Jing-Ping Wang
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Three Dimensional ◽  
Supramolecular Framework ◽  
Π Interactions ◽  
Compound C

The crystal structure of the title compound, C7H10N+·C4H5O6 −·1.5H2O, is based on a three-dimensional supramolecular framework constructed through N—H...O hydrogen bonds and weak π–π interactions.

Diaquabis(dicyanamido)bis[4-(2-pyridyl)-4H-1,2,4-triazole-κN 1]cobalt(II)

2006 ◽  
Vol 62 (7) ◽  
pp. m1479-m1481 ◽  
Author(s):  
Yu-Hong Ma ◽  
Pi-Zhuang Ma ◽  
Huan-Qin Zhu ◽  
Chang-Cheng Liu
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Three Dimensional ◽  
Title Complex ◽  
Water Molecules ◽  
Two Dimensional ◽  
Complex Molecules ◽  
Dimensional Network

The title complex, [Co(C2N3)2(C7H6N4)2(H2O)2] or [Co(dca)2(pytrz)2(H2O)2], where pytrz is 4-(2-pyridyl)-4H-1,2,4-triazole and dca is the dicyanamide monoanion, was prepared using pytrz, Na(dca) and CoCl2·6H2O. The CoII atom lies on a center of inversion and is coordinated in a slightly distorted octahderal geometry by two pytrz ligands, two dca ligands and two trans-oriented water molecules. In the crystal structure, complex molecules are linked by O—H...N hydrogen bonds into a two-dimensional network and further into a three-dimensional network via weak C—H...N hydrogen bonds.

scholarly journals Crystal structure of bis{μ2-3-(pyridin-2-yl)-5-[(1,2,4-triazol-1-yl)methyl]-1,2,4-triazolato}bis[aquanitratocopper(II)] dihydrate

2016 ◽  
Vol 72 (4) ◽  
pp. 486-488
Author(s):  
Roman Doroschuk
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Three Dimensional ◽  
Title Complex ◽  
Coordination Geometry ◽  
Π Interactions ◽  
Distorted Octahedral Coordination ◽  
Dimensional Network ◽  
Distorted Octahedral Coordination Geometry ◽  
Distorted Octahedral

The structure of the dinuclear title complex, [Cu2(C10H8N7)2(NO3)2(H2O)2]·2H2O, consists of centrosymmetric dimeric units with a copper–copper separation of 4.0408 (3) Å. The CuIIions in the dimer display a distorted octahedral coordination geometry and are bridged by two triazole rings, forming an approximately planar Cu2N4core (r.m.s. deviation = 0.049 Å). In the crystal, O—H...O, O—H...N and C—H...O hydrogen bonds and π–π interactions link the molecules into a three-dimensional network.

scholarly journals Crystal structure and Hirshfeld surface analysis of (E)-2-[1-hydroxy-2-(pyridin-2-yl)ethyl]-4-[2-(4-methoxyphenyl)diazen-1-yl]phenol

2019 ◽  
Vol 75 (5) ◽  
pp. 600-603
Author(s):  
Md. Serajul Haque Faizi ◽  
Pratik Sen ◽  
Gyanesh Kumar Saxena ◽  
Irina A. Golenya
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Pyridine Ring ◽  
Interplanar Distance ◽  
Hirshfeld Surface ◽  
Supramolecular Framework ◽  
Π Interactions ◽  
Compound C ◽  
Ring Motif

In the title compound, C20H19N3O3, the configuration about the azo N=N bond is E, and the central benzene ring is inclined to the pyridine ring by 31.43 (8)° and to the 4-methoxyphenyl ring by 4.73 (8)°. In the crystal, molecules are linked by pairs of O—H...N hydrogen bonds, forming inversion dimers with an R 2 2(12) ring motif. The dimers are linked by O—H...O and C—H...O hydrogen bonds, forming layers parallel to the ac plane. There are C—H...π interactions present within the layers and between the layers, leading to the formation of a supramolecular framework. The layers are also linked by offset π–π interactions, with an interplanar distance of 3.416 (2) Å.

scholarly journals Crystal structure of (acetonitrile-κN)iodido(2-(naphthalen-1-yl)-6-{1-[(2,4,6-trimethylphenyl)imino]ethyl}pyridine-κ2N,N′)copper(I)

2016 ◽  
Vol 72 (12) ◽  
pp. 1845-1847
Author(s):  
Nada Al-Najjar ◽  
Gregory A. Solan ◽  
Kuldip Singh
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Three Dimensional ◽  
Title Complex ◽  
Tetrahedral Coordination ◽  
Pyridine Ligand ◽  
Complex Molecules ◽  
Coordination Environment ◽  
Dimensional Network ◽  
Distorted Tetrahedral Coordination

In the mononuclear title complex, [CuI(C2H3N)(C26H24N2)], the CuIion has a distorted tetrahedral coordination environment, defined by two N atoms of the chelating 2-(naphthalen-1-yl)-6-[(2,4,6-trimethylphenyl)imino]pyridine ligand, one N atom of an acetonitrile ligand and one iodide ligand. Within the complex, there are weak intramolecular C—H...N hydrogen bonds, while weak intermolecular C—H...I interactions between complex molecules, help to facilitate a three-dimensional network.

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