(1,6,7,12-Tetraazaperylene-κ2N,N′)bis(4,4′,5,5′-tetramethyl-2,2′-bipyridyl-κ2N,N′)ruthenium(II) bis(hexafluoridophosphate) acetonitrile trisolvate

In the title compound,rac-[Ru(C14H16N2)2(C16H8N4)](PF6)2·3C2H3N, discrete dimers of complex cations, [Ru(tmbpy)2tape]2+, of opposite chirality are formed (tmbpy = tetramethylbipyridine; tape = tetraazaperylene), held together by π–π stacking interactions between the tetraazaperylene moieties with centroid–centroid distances in the range 3.563 (3)–3.837 (3) Å. These interactions exhibit a parallel displaced π–π stacking mode. Additional weak C—H...π-ring and C—H...N and C—H...F interactions are found, leading to a three-dimensional architecture. The RuIIatom is coordinated in a distorted octahedral geometry. The counter-charge is provided by two hexafluoridophosphate anions and the asymmetric unit is completed by three acetonitrile solvent molecules of crystallization. Four F atoms of one PF6−anion are disordered over three sets of sites with occupancies of 0.517 (3):0.244 (3):0.239 (3). Two acetonitrile solvent molecules are highly disordered and their estimated scattering contribution was subtracted from the observed diffraction data using the SQUEEZE option inPLATON[Spek (2009).Acta Cryst.D65, 148–155].

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(4,4′-Dimethoxy-2,2′-bipyridine-κ2N,N′)bis[2-(pyridin-2-yl)phenyl-κC1]iridium(III) hexafluoridophosphate unknown solvate

IUCrData ◽

10.1107/s2414314616004879 ◽

2016 ◽

Vol 1 (3) ◽

Author(s):

Yano Natsumi ◽

Kataoka Yusuke ◽

Kawamoto Tatsuya ◽

Handa Makoto

Keyword(s):

Three Dimensional ◽

Octahedral Geometry ◽

Title Complex ◽

Distorted Octahedral Geometry ◽

Asymmetric Unit ◽

Acta Cryst ◽

Distorted Octahedral ◽

Solvent Molecules ◽

Cell Data ◽

Unit Cell Data

The asymmetric unit of the title complex, [Ir(C11H8N)2(C12H12N2O2)]PF6, comprises a [Ir(ppy)2(diMeO-bpy)]+cation (Hppy = 2-phenylpyridine and diMeO-bpy = 4,4′-dimethoxy-2,2′-bipyridine) and a PF6−anion. The IrIIIatom is coordinated by two anionic ppy−ligands, each coordinating in aC^Ncyclometalated mode, and one neutral diMeO-bpy ligand, leading to a distorted octahedral geometry defined by acis-C2N4donor set. Intermolecular C—F...H contacts lead to a three-dimensional architecture that define columns parallel toa. Unknown disordered solvent molecules reside in these columns with the electron density being treated with SQUEEZE [Spek (2015).Acta Cryst. C71, 9–18]. The unit-cell data do not reflect the presence of the unresolved solvent.

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Crystal structure of (2,11-diaza[3.3](2,6)pyridinophane-κ4N,N′,N′′,N′′′)(1,6,7,12-tetraazaperylene-κ2N1,N12)ruthenium(II) bis(hexafluoridophosphate) acetonitrile 1.422-solvate

Acta Crystallographica Section E Structure Reports Online ◽

10.1107/s1600536814021060 ◽

2014 ◽

Vol 70 (10) ◽

pp. 265-268 ◽

Cited By ~ 1

Author(s):

Thomas Brietzke ◽

Falko Otto Rottke ◽

Alexandra Kelling ◽

Uwe Schilde ◽

Hans-Jürgen Holdt

Keyword(s):

Complex Cation ◽

Three Dimensional ◽

Distorted Octahedral Geometry ◽

Stacking Interactions ◽

Acetonitrile Molecule ◽

Face To Face ◽

Π Stacking ◽

Centroid Distance ◽

Distorted Octahedral ◽

Solvent Molecules

In the title compound, [Ru(C14H16N4)(C16H8N4)](PF6)2·1.422CH3CN, discrete dimers of complex cations, [Ru(L–N4H2)tape]2+are formed {L–N4H2= 2,11-diaza[3.3](2,6)pyridinophane; tape = 1,6,7,12-tetraazaperylene}, held together by π–π stacking interactionsviathe tape ligand moieties with a centroid–centroid distance of 3.49 (2) Å, assisted by hydrogen bonds between the non-coordinating tape ligand α,α′-diimine unit and the amine proton of a 2,11-diaza[3.3](2,6)-pyridinophane ligand of the opposite complex cation. The combination of these interactions leads to an unusual nearly face-to-face π–π stacking mode. Additional weak C—H...N, C—H...F, N—H...F and P—F...π-ring (tape, py) (with F...centroid distances of 2.925–3.984 Å) interactions are found, leading to a three-dimensional architecture. The RuIIatom is coordinated in a distorted octahedral geometry, particularly manifested by the Namine—Ru—Namineangle of 153.79 (10)°. The counter-charge is provided by two hexafluoridophosphate anions and the asymmetric unit is completed by acetonitrile solvent molecules of crystallization. Disorder was observed for both the hexafluoridophosphate anions as well as the acetonitrile solvate molecules, with occupancies for the major moieties of 0.801 (6) for one of the PF6anions, and a shared occupancy of 0.9215 (17) for the second PF6anion and a partially occupied acetonitrile molecule. A second CH3CN molecule is fully occupied, but 1:1 disordered across a crystallographic inversion center.

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Crystal structure of a looped-chain CoIIcoordination polymer:catena-poly[[bis(nitrato-κO)cobalt(II)]bis[μ-bis(pyridin-3-ylmethyl)sulfane-κ2N:N′]]

Acta Crystallographica Section E Crystallographic Communications ◽

10.1107/s2056989017014980 ◽

2017 ◽

Vol 73 (11) ◽

pp. 1700-1703 ◽

Cited By ~ 2

Author(s):

Suk-Hee Moon ◽

Joobeom Seo ◽

Ki-Min Park

Keyword(s):

Hydrogen Bonds ◽

Three Dimensional ◽

Distorted Octahedral Geometry ◽

Stacking Interactions ◽

Asymmetric Unit ◽

Coordination Sites ◽

Centroid Distance ◽

Distorted Octahedral ◽

Ring Centroid ◽

Nitrate Anions

The asymmetric unit of the title compound, [Co(NO3)2(C12H12N2S)2]n, contains a bis(pyridin-3-ylmethyl)sulfane (L) ligand, an NO3−anion and half a CoIIcation, which lies on an inversion centre. The CoIIcation is six-coordinated, being bound to four pyridine N atoms from four symmetry-relatedLligands. The remaining coordination sites are occupied by two O atoms from two symmetry-related nitrate anions in a monodentate manner. Thus, the CoIIcentre adopts a distorted octahedral geometry. Two symmetry-relatedLligands are connected by two symmetry-related CoIIcations, forming a 20-membered cyclic dimer, in which the CoIIatoms are separated by 10.2922 (7) Å. The cyclic dimers are connected to each other by sharing CoIIatoms, giving rise to the formation of an infinite looped chain propagating along the [101] direction. Intermolecular C—H...π (H...ring centroid = 2.89 Å) interactions between one pair of correspondingLligands and C—H...O hydrogen bonds between theLligands and the nitrate anions occur in the looped chain. In the crystal, adjacent looped chains are connected by intermolecular π–π stacking interactions [centroid-to-centroid distance = 3.8859 (14) Å] and C—H...π hydrogen bonds (H...ring centroid = 2.65 Å), leading to the formation of layers parallel to (101). These layers are further connected through C—H...O hydrogen bonds between the layers, resulting in the formation of a three-dimensional supramolecular architecture.

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Crystal structure oftrans-difluoridotetrakis(pyridine-κN)chromium(III) trichlorido(pyridine-κN)zincate monohydrate from synchrotron data

Acta Crystallographica Section E Structure Reports Online ◽

10.1107/s160053681402145x ◽

2014 ◽

Vol 70 (11) ◽

pp. 290-293 ◽

Cited By ~ 1

Author(s):

Dohyun Moon ◽

Jong-Ha Choi

Keyword(s):

Three Dimensional ◽

Distorted Octahedral Geometry ◽

Water Molecules ◽

Stacking Interactions ◽

Asymmetric Unit ◽

Tetrahedral Geometry ◽

Bond Lengths ◽

Dimensional Network ◽

Distorted Octahedral ◽

Cl Atoms

In the asymmetric unit of the title compound, [CrF2(C5H5N)4][ZnCl3(C5H5N)]·H2O, there are two independent complex cations, one trichlorido(pyridine-κN)zincate anion and one solvent water molecule. The cations lie on inversion centers. The CrIIIions are coordinated by four pyridine (py) N atoms in the equatorial plane and two F atoms in atransaxial arrangement, displaying a slightly distorted octahedral geometry. The Cr—N(py) bond lengths are in the range 2.0873 (14) to 2.0926 (17) Å while the Cr—F bond lengths are 1.8609 (10) and 1.8645 (10) Å. The [ZnCl3(C5H5N)]−anion has a distorted tetrahedral geometry. The Cl atoms of the anion were refined as disordered over two sets of sites in a 0.631 (9):0.369 (9) ratio. In the crystal, two anions and two water molecules are linkedviaO—H...Cl hydrogen bonds, forming centrosymmetric aggregates. In addition, weak C—H...Cl, C—H...π and π–π stacking interactions [centroid–centroid distances = 3.712 (2) and 3.780 (2)Å] link the components of the structure into a three-dimensional network.

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A second triclinic polymorph of azimsulfuron

Acta Crystallographica Section E Crystallographic Communications ◽

10.1107/s2056989016014845 ◽

2016 ◽

Vol 72 (10) ◽

pp. 1468-1470 ◽

Cited By ~ 2

Author(s):

Eunjin Kwon ◽

Jineun Kim ◽

Hyunjin Park ◽

Tae Ho Kim

Keyword(s):

Three Dimensional ◽

Pyrazole Ring ◽

The Other ◽

Dihedral Angles ◽

Stacking Interactions ◽

Asymmetric Unit ◽

Acta Cryst ◽

Compound C ◽

Π Stacking ◽

Sulfonyl Urea

The title compound, C13H16N10O5S (systematic name: 1-(4,6-dimethoxypyrimidin-2-yl)-3-{[1-methyl-4-(2-methyl-2H-tetrazol-5-yl)pyrazol-5-yl]sulfonyl}urea), is a second triclinic polymorph of this crystal [for the other, see: Jeonet al., (2015).Acta Cryst. E71, o470–o471]. There are two molecules,AandB, in the asymmetric unit; the dihedral angles between the pyrazole ring and the tetrazole and dimethoxypyrimidine ring planes are 72.84 (10) and 37.24 (14)°, respectively (moleculeA) and 84.38 (9) and 26.09 (15)°, respectively (moleculeB). Each molecule features an intramolecular N—H...N hydrogen bond. In the crystal, aromatic π–π stacking interactions [centroid–centroid separations = 3.9871 (16), 3.4487 (14) and 3.5455 (16) Å] link the molecules into [001] chains. In addition, N—H...N, N—H...O, C—H...O and C—H...N hydrogen bonds occur, forming a three-dimensional architecture. We propose that the dimorphism results from differences in conformations and packing owing to different intermolecular interactions, especially aromatic π–π stacking.

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Aqua(4-bromobenzoato-κO)bis(1,10-phenanthroline-κ2N,N′)manganese(II) 4-bromobenzoate dihydrate

IUCrData ◽

10.1107/s2414314616008336 ◽

2016 ◽

Vol 1 (5) ◽

Author(s):

Ling-Xia Hu ◽

Bi-Song Zhang

Keyword(s):

Complex Cation ◽

Three Dimensional ◽

Octahedral Geometry ◽

Distorted Octahedral Geometry ◽

Water Molecules ◽

Stacking Interactions ◽

Asymmetric Unit ◽

Lattice Water ◽

Dimensional Network ◽

Distorted Octahedral

The asymmetric unit of the title compound, [Mn(C7H4BrO2)(C12H8N2)2(H2O)](C7H4BrO2)·2H2O, consists of a monovalent [Mn(C7H4BrO2)(C12H8N2)2(H2O)]+complex cation, a 4-bromobenzoate anion and two lattice water molecules. In the complex cation, the MnIIatom is coordinated by four N atoms from two bidentate chelating 1,10-phenanthroline (phen) ligands and two O atoms, one from a 4-bromobenzoate anion and the other from a coordinating water molecule. This completes an MnN4O2coordination sphere with a distorted octahedral geometry. The Br atom of the bromobenzoato ligand is equally disordered over two sites. In the crystal, the complex cations are connected to each otherviaO—H...O, O—H...Br and C—H...O hydrogen bonds and π–π stacking interactions [closest separation = 3.492 (4) Å]. π–π contacts [closest separation = 3.771 (4) Å] also link the complex cations to both the coordinated and non-coordinating 4-bromobenzoate anions. Overall, these contacts generate a three-dimensional network structure.

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Iodo-nitroarenesulfonamides: interplay of hard and soft hydrogen bonds, I...O interactions and aromatic π...π stacking interactions

Acta Crystallographica Section B Structural Science ◽

10.1107/s0108768101016858 ◽

2001 ◽

Vol 58 (1) ◽

pp. 94-108 ◽

Cited By ~ 10

Author(s):

Craig J. Kelly ◽

Janet M. S. Skakle ◽

James L. Wardell ◽

Solange M. S. V. Wardell ◽

John N. Low ◽

...

Keyword(s):

Hydrogen Bond ◽

Hydrogen Bonds ◽

Three Dimensional ◽

Stacking Interactions ◽

Asymmetric Unit ◽

Space Group ◽

Rotation Axes ◽

Π Stacking ◽

Structural Database ◽

A Chain

Molecules of N-(4′-iodophenylsulfonyl)-4-nitroaniline, 4-O2NC6H4NHSO2C6H4I-4′ (1), are linked by three-centre I...O2N interactions into chains and these chains are linked into a three-dimensional framework by C—H...O hydrogen bonds. In the isomeric N-(4′-nitrophenylsulfonyl)-4-iodoaniline, 4-IC6H4NHSO2C6H4NO2-4′ (2), the chains generated by the I...O2N interactions are again linked into a three-dimensional framework by C—H...O hydrogen bonds. Molecules of N,N-bis(3′-nitrophenylsulfonyl)-4-iodoaniline, 4-IC6H4N(SO2C6H4NO2-3′)2 (3), lie across twofold rotation axes in space group C2/c and they are linked into chains by paired I...O=S interactions: these chains are linked into sheets by a C—H...O hydrogen bond, and the sheets are linked into a three-dimensional framework by aromatic π...π stacking interactions. In N-(4′-iodophenylsulfonyl)-3-nitroaniline, 3-O2NC6H4NHSO2C6H4I-4′ (4), there are R^2_2(8) rings formed by hard N—H...O=S hydrogen bonds and R^2_2(24) rings formed by two-centre I...nitro interactions, which together generate a chain of fused rings: the combination of a C—H...O hydrogen bond and aromatic π...π stacking interactions links the chains into sheets. Molecules of N-(4′-iodophenylsulfonyl)-4-methyl-2-nitroaniline, 4-CH3-2-O2NC6H3NHSO2C6H4I-4′ (5), are linked by N—H...O=S and C—H...O(nitro) hydrogen bonds into a chain containing alternating R^2_2(8) and R^2_2(10) rings, but there are no I...O interactions of either type. There are two molecules in the asymmetric unit of N-(4′-iodophenylsulfonyl)-2-nitroaniline, 2-O2NC6H4NHSO2C6H4I-4′ (6), and the combination of an I...O=S interaction and a hard N—H...O(nitro) hydrogen bond links the two types of molecule to form a cyclic, centrosymmetric four-component aggregate. C—H...O hydrogen bonds link these four-molecule aggregates to form a molecular ladder. Comparisons are made with structures retrieved from the Cambridge Structural Database.

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fac-[1,2-Bis(pyridin-4-yl)ethane-κN]tricarbonyl(1,10-phenanthroline-κ2N,N′)rhenium(I) hexafluoridophosphate acetonitrile monosolvate

Acta Crystallographica Section E Structure Reports Online ◽

10.1107/s1600536814014135 ◽

2014 ◽

Vol 70 (7) ◽

pp. m278-m279 ◽

Cited By ~ 1

Author(s):

Silvana Guilardi ◽

Antonio Otavio Toledo Patrocinio ◽

Sinval Fernandes de Sousa ◽

Javier Ellena

Keyword(s):

Hydrogen Bonds ◽

Crystal Packing ◽

Solvent Molecule ◽

Octahedral Geometry ◽

Distorted Octahedral Geometry ◽

Asymmetric Unit ◽

Carbonyl Ligands ◽

Distorted Octahedral ◽

Phenanthroline Ligand ◽

Solvent Molecules

The asymmetric unit of the title compound, [Re(C12H8N2)(C12H12N2)(CO)3]PF6.·CH3CN, contains one cation, one hexafluoridophosphate anion and one acetonitrile solvent molecule. The ReIion is coordinated by two N atoms from the 1,10-phenanthroline ligand and one N atom from the 1,2-bis(pyridin-4-yl)ethane ligand [mean Re—N = 2.191 (15) Å] and by three carbonyl ligands [mean Re—C = 1.926 (3) Å] in a distorted octahedral geometry. The electrostatic forces and weak C—H...F(O) hydrogen bonds pack cations and anions into the crystal with voids of 82 Å3, which are filled by solvent molecules. The crystal packing exhibits short intermolecular O...O distance of 2.795 (5) Å between two cations related by inversion.

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A one-dimensional heterometallic coordination polymer with a three-dimensional supramolecular framework: poly[μ2-aqua-diaqua(2,2′-bipyridyl)(μ5-2-sulfonatobutanedioato)copper(II)sodium(I)]

Acta Crystallographica Section C Crystal Structure Communications ◽

10.1107/s0108270112030909 ◽

2012 ◽

Vol 68 (8) ◽

pp. m209-m212 ◽

Cited By ~ 1

Author(s):

Jiang-Hong Fu ◽

Yu-Ling Wang ◽

Ying Chen ◽

Chang-Hui Hu ◽

Li Tang

Keyword(s):

Title Compound ◽

Three Dimensional ◽

Distorted Octahedral Geometry ◽

Water Molecules ◽

Stacking Interactions ◽

Supramolecular Framework ◽

One Dimensional ◽

Distorted Octahedral ◽

Coordinated Water ◽

Thermal Stability Of

The title compound, [CuNa(C4H3O7S)(C10H8N2)(H2O)3]n, consists of one CuIIcation, one NaIcation, one 2-sulfonatobutanedioate trianion (SSC3−), one 2,2′-bipyridyl (bpy) ligand and three coordinated water molecules as the building unit. The coordination of the CuIIcation is composed of two pyridyl N atoms, one water O atom and two carboxylate O atoms in a distorted square-pyramidal coordination geometry with an axial elongation. The NaIcation is six-coordinated by three water molecules and three carboxylate O atoms from three SSC3−ligands in a distorted octahedral geometry. Two SSC3−ligands link two CuIIcations to form a Cu2(SSC)2(bpy)2macrocyclic unit lying across an inversion centre, which is further linked by NaIcationsviaNa—O bonds to give a one-dimensional chain. Interchain hydrogen bonds link these chains to form a two-dimensional layer, which is further extended into a three-dimensional supramolecular framework through π–π stacking interactions. The thermal stability of the title compound has also been investigated.

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Tetraaquabis(N,N-dimethylformamide-κO)zinc(II) bis[(2-{3-[2-(carboxylatomethoxy-κ2 O,O′)phenyl]pyrazol-1-yl-κN 2}acetato-κO)chloridozincate(II)]

Acta Crystallographica Section E Structure Reports Online ◽

10.1107/s1600536812023045 ◽

2012 ◽

Vol 68 (6) ◽

pp. m817-m817

Author(s):

Jie Yang ◽

Lei Shen ◽

Cheng Ji ◽

Xiao-Feng Shen ◽

Gao-Weng Yang

Keyword(s):

Three Dimensional ◽

Dimensional Structure ◽

Distorted Octahedral Geometry ◽

Inversion Center ◽

Asymmetric Unit ◽

Pyramidal Geometry ◽

Acetate Ligand ◽

Dimensional Network ◽

Distorted Octahedral ◽

Cl Atom

The asymmetric unit of the title compound, [Zn(C3H7NO)2(H2O)4][Zn(C13H10N2O5)Cl]2, is composed of a single anion and half a cation. The ZnII atom in the monoanion has a distorted triganol–pyramidal geometry, being coordinated by three O atoms and one N atom from one 2-{3-[2-(carboxylatomethoxy)phenyl]pyrazol-1-yl}acetate ligand and one Cl atom. In the dication, the ZnII atom is located on an inversion center and is coordinated by six O atoms in a slightly distorted octahedral geometry. In the crystal, the ions are linked by O—H...O hydrogen bonds, forming a two-dimensional network lying parallel to the ab plane. There are also C—H...O and C—H...Cl interactions present, which lead to the formation of a three-dimensional structure.

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