Crystal structure of dichloridobis(dimethyl N -cyanodithioiminocarbonate)cobalt(II) (original) (raw)
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Crystal structure oftrans-diaquabis(4-cyanobenzoato-κO)bis(nicotinamide-κN1)cobalt(II)
Acta Crystallographica Section E Crystallographic Communications, 2015
In the title complex, [Co(C8H4NO2)2(C6H6N2O)2(H2O)2], the CoIIatom is located on an inversion centre and is coordinated by two 4-cyanobenzoate (CNB) anions, two nicotinamide (NA) ligands and two water molecules. The four O atoms in the equatorial plane form a slightly distorted square-planar arrangement, while the slightly distorted octahedral coordination sphere is completed by the two N atoms of the NA ligands in the axial positions. The dihedral angle between the carboxylate group and the adjacent benzene ring is 22.11 (15)°, while the pyridine and benzene rings are oriented at a dihedral angle of 89.98 (5)°. In the crystal, intermolecular N—H...O and O—H...O hydrogen bonds link the molecules, enclosingR22(8) andR44(8) ring motifs, forming layers parallel to (100). The layers are linkedviaC—H...O and C—H...N hydrogen bonds, resulting in a three-dimensional network. A weak C—H...π interaction is also observed.
Acta Crystallographica Section E Crystallographic Communications, 2016
The centrosymmetric molecule in the monomeric title cobalt complex, [Co(C10H11O2)2(C10H14N2O)2(H2O)2], contains two water molecules, two 2,4,6-trimethylbenzoate (TMB) ligands and two diethylnicotinamide (DENA) ligands. All ligands coordinate to the CoIIatom in a monodentate fashion. The four O atoms around the CoIIatom form a slightly distorted square-planar arrangement, with the distorted octahedral coordination sphere completed by two pyridine N atoms of the DENA ligands. The dihedral angle between the planar carboxylate group and the adjacent benzene ring is 84.2 (4)°, while the benzene and pyridine rings are oriented at a dihedral angle of 38.87 (10)°. The water molecules exhibit both intramolecular (to the non-coordinating carboxylate O atom) and intermolecular (to the amide carbonyl O atom) O—H...O hydrogen bonds. The latter lead to the formation of layers parallel to (100), enclosingR44(32) ring motifs. These layers are further linkedviaweak C—H...O hydrogen bonds, resulting ...
Crystal structure oftrans-diaquabis(4-cyanobenzoato-κO)bis(nicotinamide-κN1)cobalt(II)
Acta Crystallographica Section E: Crystallographic Communications, 2015
In the title complex, [Co(C 8 H 4 NO 2) 2 (C 6 H 6 N 2 O) 2 (H 2 O) 2 ], the Co II atom is located on an inversion centre and is coordinated by two 4-cyanobenzoate (CNB) anions, two nicotinamide (NA) ligands and two water molecules. The four O atoms in the equatorial plane form a slightly distorted square-planar arrangement, while the slightly distorted octahedral coordination sphere is completed by the two N atoms of the NA ligands in the axial positions. The dihedral angle between the carboxylate group and the adjacent benzene ring is 22.11 (15) , while the pyridine and benzene rings are oriented at a dihedral angle of 89.98 (5). In the crystal, intermolecular N-HÁ Á ÁO and O-HÁ Á ÁO hydrogen bonds link the molecules, enclosing R 2 2 (8) and R 4 4 (8) ring motifs, forming layers parallel to (100). The layers are linked via C-HÁ Á ÁO and C-HÁ Á ÁN hydrogen bonds, resulting in a three-dimensional network. A weak C-HÁ Á Á interaction is also observed.
2013
The complexes of 2-(menthoxycarbonyl)ethyltin chloride, MenOCOCH 2 CH 2 SnCl 3 ⋅L (Men = Menthyl, L = benzyl phenyl sulfoxide (bpSO), 1; 2,2'-bipyridine (bpy), 2; 1,10-phenanthroline (phen), 3) and [MenOCOCH 2 CH 2 SnCl 2 (OCH 3)] 2 (4), have been synthesized and characterized by means of elemental analysis, FT-IR, NMR (1 H, 13 C and 119 Sn) spectra. The crystal structures of 1, 3 and 4 have been determined by single crystal X-ray diffraction. The tin atoms in 1-4 are all hexa-coordinated. The tin atom in 1 adopts a distorted [CSnCl 3 O 2 ] octahedral geometry with an oxygen atom of the ligand and an intramolecular coordination of the oxygen atom from the carbonyl group to the tin atom. Complex 3 possesses a distorted [CSnCl 3 N 2 ] octahedral geometry with two nitrogen atoms of a chelating phen ligand. The carbonyl oxygen atom of the ester moiety is not coordinating. Compound 4 is a centrosymmetric dimer with a four-membered Sn 2 O 2 ring, and the tin atom has a distorted [CSnCl 2 O 3 ] octahedral geometry with an intramolecular C=O→Sn coordination and intermolecular methoxy bridging.
Journal of Chemical Crystallography, 2013
The complexes of 2-(menthoxycarbonyl)ethyltin chloride, MenOCOCH 2 CH 2 SnCl 3 ⋅L (Men = Menthyl, L = benzyl phenyl sulfoxide (bpSO), 1; 2,2'-bipyridine (bpy), 2; 1,10-phenanthroline (phen), 3) and [MenOCOCH 2 CH 2 SnCl 2 (OCH 3)] 2 (4), have been synthesized and characterized by means of elemental analysis, FT-IR, NMR (1 H, 13 C and 119 Sn) spectra. The crystal structures of 1, 3 and 4 have been determined by single crystal X-ray diffraction. The tin atoms in 1-4 are all hexa-coordinated. The tin atom in 1 adopts a distorted [CSnCl 3 O 2 ] octahedral geometry with an oxygen atom of the ligand and an intramolecular coordination of the oxygen atom from the carbonyl group to the tin atom. Complex 3 possesses a distorted [CSnCl 3 N 2 ] octahedral geometry with two nitrogen atoms of a chelating phen ligand. The carbonyl oxygen atom of the ester moiety is not coordinating. Compound 4 is a centrosymmetric dimer with a four-membered Sn 2 O 2 ring, and the tin atom has a distorted [CSnCl 2 O 3 ] octahedral geometry with an intramolecular C=O→Sn coordination and intermolecular methoxy bridging.
Analytical Sciences: X-ray Structure Analysis Online, 2008
The title compound [Co(C7H4O2I)2(C10H14N2O)2(H2O)2] is a two-dimensional hydrogen-bonded supramolecular complex. The complex crystallizes in the triclinic space group P1 with unit-cell parameters a = 7.2964(13), b = 8.6047(17), c = 16.745(3)Å, a = 93.034(15), b = 101.574(15), g = 111.975(14)˚ and Z = 1. The Co(II) ion resides on a centre of symmetry, and is in an octahedral coordination environment comprising two pyridyl N atoms, two carboxylate O atoms and two O atoms from water molecules. Intermolecular C-H•O and O-H•O hydrogen bonds produce R2 2 (16), R2 2 (18) and R2 2 (20) rings, which lead to one-dimensional polymeric chains. An extensive two-dimensional network of C-H•O and O-H•O hydrogen bonds, p-p and C-H•p interactions are responsible for crystal stabilization.
Research Square (Research Square), 2022
The present work undertakes the study of novel hybrid compound, which have been obtained due to the interaction of organic and inorganic entities with cobalt transition metal. The novel solid-state complex (2-ethylpiperaziniumtetrachlorocobaltate(II)), abbreviated as 2EPCO, was synthesized and characterized using several physic-chemical techniques, such as single crystal X-Ray diffraction analysis, spectroscopic measurements, intra and intermolecular studies and DFT calculation, thermal and biological properties. It crystallizes in orthorhombic system with space group Pbca. The atomic arrangement of (C6H16N2)[CoCl4] can be described as an alternation of organic and inorganic layers along the b and c axis, which are interconnected by hydrogen bonds. Hirshfeld surface, topological-In-moleculs (AIM) and natural bond orbital (NBO) were conducted to investigate intermolecular interactions. The reduced density gradient (RDG) was used to study non-covalent interactions. In this study present the crystal structure studies, characterization, electronic properties investigation, and the in-silico biological activities of (C6H16N2)[CoCl4] hybrid material against 6PXZ, 6RK2 and 6Y8Q bacterial receptor proteins. The electronic structural properties were elucidated within the framework of density functional theory (DFT) computations at the PBE0-D3/gen/6-311++G (d, p)/LanL2DZ level of theory and the associated results were compared with experimental data to investigate the antioxidant properties of single Cobalt (II) metal complex. The interaction between the ligand and the receptor proteins has the following binding affinities: 5 kcal.mol-1 ,-6 kcal.mol-1 and-5 kcal.mol-1 for 2EPCO_6PXZ, 2EPCO_6RK2 and 2EPCO_6Y8Q protein-complex interactions, respectively. However, the commercial drug when bind with the selected protein had lower docking scores: cycloserine_6PXZ, cycloserine_6RK2 and cycloserine_6Y8Q with respective binding affinity values of-4.0 kcal.mol-1 ,-4 kcal.mol-1 and-1 kcal.mol-1. Finally, thermal analysis techniques (ATD/TG) were carried out to account for the thermal decomposition of complex.
Synthesis, Characterization, and Structure of Mixed-Ligand Cobalt (II) Complex with N, O Donor Sites
Molbank
A mononuclear octahedral mixed-ligand cobalt (II) complex [Co(H2L)(PhCOO)2] (1) has been prepared by using H2L (N,N′-dimethyl-N,N′-bi(2-hydroxy-3,5-di methyl benzyl)-ethylenediamine) as a facially coordinating tetradentate ligand with a N2O2 donor center along with sodium benzoate as an ancillary ligand. Complex 1 has been characterized by a single-crystal X-ray diffraction study, as well as by other spectroscopic tools. The complex crystallizes in the monoclinic space group C2 with a = 31.73(3) Å, b = 7.868(3) Å, c = 19.131(15) Å, and β = 125.25(3)°. The single-crystal X-ray diffraction study shows that in the mononuclear cobalt (II) complex [Co(H2L)(PhCOO)2] (1), the metal center adopts an octahedral environment.
Journal of Chemical Crystallography, 2013
A comparison of the self assembled lattice structures of unpublished coordination compound, [Co(dipic-OH)(OH 2) 3 ]Á1.5H 2 O (I) (where dipic-OH = 4-hydroxypyridine-2,6-dicarboxylate anion) and two novel cobalt(II)-containing coordination compounds, [Co(dipic)(pyz)(OH 2)]Á0.25 DMSO (II) (where dipic = dipicolinate anion and pyz = 2-(H-pyrazol-3-yl)-pyridine) and [Co(dipic-OH)(pyz)(OH 2)]Á H 2 O (III), have revealed remarkable distinctions in the hierarchy of their respective structures. The three dimensional (3-D) layered scaffold of compound I and the ''zigzag'' motifs of compounds II and III were found to have been created via unique hydrogen bonding patterns. Interestingly, compound III displayed a secondary 3-D channel framework, which was made possible by p-p stacking interactions. Spectroscopic studies yielded results that were consistent with the predicted behaviors of the various species of substituted ligands. X-ray crystallography revealed that compound I crystallized in the monoclinic space group C2/c with a = 14.734(3) Å , b = 6.8664(14) Å , c = 22.411(5) Å , a = 90°, b = 90.097(7)°, c = 90°, V = 2267.4(8) Å 3 , Z = 8; compound II crystallized in the monoclinic space group P2 1 /n with a = 11.621(3) Å , b = 12.391(3) Å , c = 12.537(4) Å , a = 90°, b = 102.148(11)°, c = 90°, V = 1764.8(8) Å 3 , Z = 4; and compound III crystallized in the orthorhombic space group Pccn with a = 21.899(2) Å , b = 10.8845(11) Å , c = 15.7093(13) Å , a = 90°, b = 90°, c = 90°, V = 3744.4(6) Å 3 , Z = 8. Keywords Cobalt complexes Á 2-(H-Pyrazol-3-yl)pyridine Á Dipicolinic acid Á Chelidamic acid Á p-p Stacking Á Hydrogen bonding