scholarly journals Crystal structure of (15,20-bis(2,3,4,5,6-pentafluorophenyl)-5,10-{(4-methylpyridine-3,5-diyl)bis[(sulfanediylmethylene)[1,1′-biphenyl]-4′,2-diyl]}porphyrinato)nickel(II) dichloromethane x-solvate (x > 1/2)

2019 ◽  
Vol 75 (10) ◽  
pp. 1558-1563
Author(s):  
Florian Gutzeit ◽  
Tjorge Neumann ◽  
Christian Näther ◽  
Rainer Herges
Keyword(s):  
Crystal Structure ◽  
Pyridine Ring ◽  
Structural Model ◽  
Coordination Geometry ◽  
Pyridine Nitrogen Atom ◽  
Apical Position ◽  
Acta Cryst ◽  
Pyridine Nitrogen ◽  
Related Compounds ◽  
Porphyrin Moiety

The title compound, [Ni(C64H33F10N5S2)]·xCH2Cl2, consists of discrete NiII porphyrin complexes, in which the five-coordinate NiII cations are in a distorted square-pyramidal coordination geometry. The four porphyrin nitrogen atoms are located in the basal plane of the pyramid, whereas the pyridine N atom is in the apical position. The porphyrin plane is strongly distorted and the NiII cation is located above this plane by 0.241 (3) Å and shifted in the direction of the coordinating pyridine nitrogen atom. The pyridine ring is not perpendicular to the N4 plane of the porphyrin moiety, as observed for related compounds. In the crystal, the complexes are linked via weak C—H...F hydrogen bonds into zigzag chains propagating in the [001] direction. Within this arrangement cavities are formed, in which highly disordered dichloromethane solvate molecules are located. No reasonable structural model could be found to describe this disorder and therefore the contribution of the solvent to the electron density was removed using the SQUEEZE option in PLATON [Spek (2015). Acta Cryst. C71, 9–18].

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].

Crystal structures of 7-azaindole, an unusual hydrogen-bonded tetramer, and of two of its methylmercury(II) complexes

1990 ◽  
Vol 68 (1) ◽  
pp. 193-201 ◽  
Author(s):  
Pascal Dufour ◽  
Yves Dartiguenave ◽  
Michèle Dartiguenave ◽  
Nathalie Dufour ◽  
Anne-Marie Lebuis ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Nitrogen Atom ◽  
Hydrogen Bonds ◽  
Crystal Structures ◽  
Membered Ring ◽  
Pyridine Nitrogen Atom ◽  
Nitrate Ions ◽  
Pyridine Nitrogen ◽  
Independent Molecules ◽  
Hydrogen Bonded

Crystals of 7-azaindole ([Formula: see text], a = 11.312(4), b = 14.960(6), c = 15.509(5) Å, α = 102.86(3), β = 108.78(3), γ = 90.71(3)°, Z = 16, R = 0.052) contain tetrameric units of approximate S4 symmetry, in which the molecules are associated by means of four complementary N—H … N hydrogen bonds. [CH3Hg(7-azaindole)]NO3 ([Formula: see text], a = 7.818(3), b = 7.884(3), c = 9.135(4) Å, α = 97.89(3), β = 109.13(3), γ = 103.28(3)°, Z = 2, R = 0.039) contains well-separated nitrate ions and complex cations in which the methylmercury group is linearly bonded to the pyridine nitrogen atom, whereas the five-membered ring remains protonated. In the neutral [CH3Hg(azaindolate)] complex ([Formula: see text], a = 10.926(10), b = 11.333(8), c = 11.647(10) Å, α = 92.13(8), β = 104.83(9), γ = 111.86(7)°, Z = 6, R = 0.048), methylmercury groups have substituted the N—H proton in the five-membered ring for the three symmetry-independent molecules. Intermolecular secondary Hg … N bonds are found with pyridine nitrogens. Keywords: azaindole, methylmercury, crystal structure.

scholarly journals Crystal structure of (15,20-bis(2,3,4,5,6-pentafluorophenyl)-5,10-{(pyridine-3,5-diyl)bis[(sulfanediylmethylene)[1,1′-biphenyl]-4′,2-diyl]}porphyrinato)nickel(II) dichloromethane x-solvate (x > 1/2) showing a rare CN5 coordination

2019 ◽  
Vol 75 (8) ◽  
pp. 1180-1184 ◽  
Author(s):  
Florian Gutzeit ◽  
Christian Näther ◽  
Rainer Herges
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Apical Position ◽  
Acta Cryst ◽  
Solvent Molecules ◽  
Hydrogen Bonded

The crystal structure of the title compound, [Ni(C63H31F10N5S2)]·xCH2Cl2 (x > 1/2), consists of Ni–porphyrin complexes that are located in general positions and dichloromethane solvent molecules that are disordered around centers of inversion. The NiII ions are in a square-pyramidal (CN5) coordination, with four porphyrin N atoms in the equatorial and a pyridine N atom in the apical position and are shifted out of the porphyrine N4 plane towards the coordinating pyridine N atom. The pyridine substituent is not exactly perpendicular to the N4 plane with an angle of intersection between the planes planes of 80.48 (6)°. The dichloromethane solvent molecules are hydrogen bonded to one of the four porphyrine N atoms. Two complexes are linked into dimers by two symmetry-equivalent C—H...S hydrogen bonds. These dimers are closely packed, leading to cavities in which additional dichloromethane solvent molecules are embedded. These solvent molecules are disordered and because no reasonable split model was found, the data were corrected for disordered solvent using the PLATON SQUEEZE routine [Spek (2015). Acta Cryst. C71, 9–18].

scholarly journals Crystal structure of (diethyl ether-κO)[5,10,15,20-tetrakis(2-isothiocyanatophenyl)porphyrinato-κ4 N]zinc diethyl ether solvate

2018 ◽  
Vol 74 (11) ◽  
pp. 1609-1612 ◽  
Author(s):  
Lisa Leben ◽  
Eike Schaub ◽  
Christian Näther ◽  
Rainer Herges
Keyword(s):  
Crystal Structure ◽  
Diethyl Ether ◽  
Metal Cation ◽  
Title Compound ◽  
Rotation Axis ◽  
Solvent Molecule ◽  
Apical Position ◽  
Picket Fence ◽  
Ether Molecule ◽  
Porphyrin Moiety

The crystal structure of the title compound, [Zn(C48H24N8S4)(C4H10O)]·C4H10O, consists of discrete porphyrin complexes that are located on a twofold rotation axis. The ZnII cation is fivefold coordinated by four N atoms of the porphyrin moiety and one O atom of a diethyl ether molecule in a slightly distorted square-pyramidal environment with the diethyl ether molecule in the apical position. The porphyrin backbone is nearly planar with the metal cation slightly shifted out of the plane towards the coordinating diethyl ether molecule. All four isothiocyanato groups of the phenyl substituents at the meso-positions face the same side of the porphyrin, as is characteristic for picket fence porphyrins. In the crystal structure, the discrete porphyrin complexes are arranged in such a way that cavities are formed in which additional diethyl ether solvate molecules are located around a twofold rotation axis. The O atom of the solvent molecule is not positioned exactly on the twofold rotation axis, thus making the whole molecule equally disordered over two symmetry-related positions.

scholarly journals A monoclinic polymorph of [(Z)-N-(3-chlorophenyl)-O-methylthiocarbamato-κS](triphenylphosphane-κP)gold(I): crystal structure and Hirshfeld surface analysis

2016 ◽  
Vol 72 (8) ◽  
pp. 1068-1073 ◽  
Author(s):  
Chien Ing Yeo ◽  
Sang Loon Tan ◽  
Edward R. T. Tiekink
Keyword(s):  
Crystal Structure ◽  
Three Dimensional ◽  
Hirshfeld Surface ◽  
Molecular Structures ◽  
Coordination Geometry ◽  
Acta Cryst ◽  
Torsion Angles ◽  
Dimensional Network ◽  
Hirshfeld Analysis ◽  
Triclinic Form

The title compound, [Au(C8H7ClNOS)(C18H15P)], is a monoclinic (P21/n,Z′ = 1; form β) polymorph of the previously reported triclinic form (P-1,Z′ = 1; form α) [Tadbuppa & Tiekink (2010).Acta Cryst. E66, m664]. The molecular structures of both forms feature an almost linear gold(I) coordination geometry [P—Au—S = 175.62 (5)° in the title polymorph], being coordinated by thiolate S and phosphane P atoms, aZconformation about the C=N bond and an intramolecular Au...O contact. The major conformational difference relates to the relative orientations of the residues about the Au—S bond: the P—Au—S—C torsion angles are −8.4 (7) and 106.2 (7)° in forms α and β, respectively. The molecular packing of form β features centrosymmetric aggregates sustained by aryl-C—H...O interactions, which are connected into a three-dimensional network by aryl-C—H...π contacts. The Hirshfeld analysis of forms α and β shows many similarities with the notable exception of the influence of C—H...O interactions in form β.

scholarly journals Crystal structure of hexaaquadichloridoytterbium(III) chloride

2015 ◽  
Vol 71 (6) ◽  
pp. i5-i5 ◽  
Author(s):  
Kevin M. Knopf ◽  
Guy Crundwell ◽  
Barry L. Westcott
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Europium Complex ◽  
Coordination Geometry ◽  
Metal Centre ◽  
Acta Cryst ◽  
Twofold Axis ◽  
Acetonitrile Solutions

The crystal structure of the title compound, [YbCl2(H2O)6]Cl, was determined at 110 K. Samples were obtained from evaporated acetonitrile solutions containing the title compound, which consists of a [YbCl2(H2O)6]+cation and a Cl−anion. The cations in the title compound sit on a twofold axis and form O—H...Cl hydrogen bonds with the nearby Cl−anion. The coordination geometry around the metal centre forms a distorted square antiprism. The ytterbium complex is isotypic with the europium complex [Tambrorninoet al.(2014).Acta Cryst.E70, i27].

scholarly journals The crystal structure of the triclinic polymorph of 1,4-bis([2,2′:6′,2′′-terpyridin]-4′-yl)benzene

2019 ◽  
Vol 75 (12) ◽  
pp. 1947-1951
Author(s):  
Alexander E. Sedykh ◽  
Dirk G. Kurth ◽  
Klaus Müller-Buschbaum
Keyword(s):  
Crystal Structure ◽  
Benzene Ring ◽  
Lewis Acid ◽  
Pyridine Ring ◽  
Three Dimensional ◽  
Dimensional Structure ◽  
Dihedral Angles ◽  
Inversion Symmetry ◽  
Asymmetric Unit ◽  
Acta Cryst

The title triclinic polymorph (Form I) of 1,4-bis([2,2′:6′,2′′-terpyridin]-4′-yl)benzene, C36H24N6, was formed in the presence of the Lewis acid yttrium trichloride in an attempt to obtain a coordination compound. The crystal structure of the orthorhombic polymorph (Form II), has been described previously [Fernandes et al. (2010). Acta Cryst. E66, o3241–o3242]. The asymmetric unit of Form I consists of half a molecule, the whole molecule being generated by inversion symmetry with the central benzene ring being located about a crystallographic centre of symmetry. The side pyridine rings of the 2,2′:6′,2′′-terpyridine (terpy) unit are rotated slightly with respect to the central pyridine ring, with dihedral angles of 8.91 (8) and 10.41 (8)°. Opposite central pyridine rings are coplanar by symmetry, and the angle between them and the central benzene ring is 49.98 (8)°. The N atoms of the pyridine rings inside the terpy entities, N...N...N, lie in trans–trans positions. In the crystal, molecules are linked by C—H...π and offset π–π interactions [intercentroid distances are 3.6421 (16) and 3.7813 (16) Å], forming a three-dimensional structure.

scholarly journals Crystal structure of a polymorph of μ-oxido-bis[(5,10,15,20-tetraphenylporphyrinato)iron(III)]

2019 ◽  
Vol 75 (6) ◽  
pp. 930-933
Author(s):  
Morten K. Peters ◽  
Christian Näther ◽  
Rainer Herges
Keyword(s):  
Crystal Structure ◽  
Coordination Sphere ◽  
Title Compound ◽  
Polymorphic Modification ◽  
Private Communication ◽  
Apical Position ◽  
Acta Cryst ◽  
Square Planar ◽  
Planar Environment

The title compound, [Fe2(C44H28N4O)2O], was obtained as a by-product during the synthesis of FeIII tetraphenylporphyrin perchlorate. It crystallizes as a new polymorphic modification in addition to the orthorhombic form previously reported [Hoffman et al. (1972). J. Am. Chem. Soc. 94, 3620–3626; Swepston & Ibers (1985) Acta Cryst. C41, 671–673; Kooijmann et al. (2007). Private Communication (refcode 667666). CCDC, Cambridge, England]. In its crystal structure, the two crystallographically independent FeIII cations are coordinated in a square-planar environment by the four N atoms of a tetraphenylporphyrin ligand. The FeIII-tetraphenylporphyrine units are linked by a μ2-oxido ligand into a dimer with an Fe—O—Fe angle close to linearity. The final coordination sphere for each FeIII atom is square-pyramidal with the μ2-oxido ligand in the apical position. The crystal under investigation consisted of two domains in a ratio of 0.691 (3): 0.309 (3).

scholarly journals Bis[N-2-hydroxyethyl,N-methyldithiocarbamato-κ2S,S)'-4-{[(pyridin-4-ylmethylidene)hydrazinylidene}methyl]pyridine-κN1)zinc(II): crystal structure and Hirshfeld surface analysis

2017 ◽  
Vol 73 (10) ◽  
pp. 1458-1464 ◽  
Author(s):  
Grant A. Broker ◽  
Mukesh M. Jotani ◽  
Edward R. T. Tiekink
Keyword(s):  
Crystal Structure ◽  
Surface Analysis ◽  
Chelate Ring ◽  
Three Dimensional ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Coordination Geometry ◽  
Double Chain ◽  
Apical Position ◽  
Centroid Distance

In the title compound, [Zn(C4H8NOS2)2(C12H10N4)], the ZnIIatom exists within a NS4donor set defined by two chelating dithiocarbamate ligands and a pyridyl-Natom derived from a terminally bound 4-pyridinealdazine ligand. The distorted coordination geometry tends towards square-pyramidal with the pyridyl-N atom occupying the apical position. In the crystal, hydroxyl-O—H...O(hydroxyl) and hydroxyl-O—H...N(pyridyl) hydrogen-bonding give rise to a supramolecular double-chain along [1-10]; methyl-C—H...π(chelate ring) interactions help to consolidate the chain. The chains are connected into a three-dimensional architectureviapyridyl-C—H...O(hydroxyl) interactions. In addition to the contacts mentioned above, the Hirshfeld surface analysis points to the significance of relatively weak π–π interactions between pyridyl rings [inter-centroid distance = 3.901 (3) Å].

Structural Studies of Technetium Complexes. XI. The Crystal Structure of Bis(tetraphenylarsonium) Bis(1,2-dicyanoethenedithiolato)nitridotechnetate(V)

1989 ◽  
Vol 42 (6) ◽  
pp. 875 ◽  
Author(s):  
GA Williams ◽  
J Baldas
Keyword(s):  
Crystal Structure ◽  
Monoclinic Space Group ◽  
Coordination Geometry ◽  
Structural Studies ◽  
X Ray Diffraction ◽  
Apical Position ◽  
Full Matrix ◽  
X Ray ◽  
R Value ◽  
Centrosymmetric Structure

The crystal structure of [AsPh4]2 [ TcN(mnt)2] ( mnt = 1,2-dicyanoethenedithiolate) has been determined by single-crystal X-ray diffraction methods at 21 � 1 C. Crystals are monoclinic, space group Pn , with a 11 369(2), b 15.530(2), c 14.421(3) � , P 97.58(2)�, and Z 2. Full-matrix least-squares refinement gave a final R value of 0.057 for 4232 independent reflections. The technetium atom in the [TcN( mnt )2]2- anion has square-pyramidal coordination geometry with the nitrido ligand in the apical position, Tc =N 1.59(1) � , and four Tc -S bonds with distances varying between 2.367(4) and 2.419(4) �. The Tc =N core is disordered about a pseudo-inversion centre, but unequal occupancies of the disordered sites preclude a centrosymmetric structure.

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