scholarly journals Crystal structure of a Pd4carbonyl triphenylphosphane cluster [Pd4(CO)5(PPh3)4]·2C4H8O, comparing solvates

2016 ◽  
Vol 72 (2) ◽  
pp. 120-123 ◽  
Author(s):  
Koen Robeyns ◽  
Christopher Willocq ◽  
Bernard Tinant ◽  
Michel Devillers ◽  
Sophie Hermans
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Title Compound ◽  
Rotation Axis ◽  
Complex Molecule ◽  
Solvent Molecule ◽  
Gold Complexes ◽  
Acta Cryst ◽  
Gradual Loss ◽  
Solvent Molecules

Attempts to synthesize Au–Pd heterometallic compounds from homonuclear palladium or gold complexes, [Pd(PtBu2)2] and [Au(PPh3)Cl] in a tetrahydrofuran (THF) solution under a CO atmosphere resulted in a homonuclear Pd cluster, namely pentakis(μ-carbonyl-κ2C:C)tetrakis(triphenylphosphane-κP)tetrapalladium(5Pd—Pd) tetrahydrofuran disolvate, [Pd4(CO)5(C18H15P)4]·2C4H8O. The complex molecule lies on a twofold rotation axis. The crystal structure is described in relation to the CH2Cl2solvate previously determined by our group [Willocqet al.(2011).Inorg. Chim. Acta,373, 233–242], and in particular to the desolvated structure [Felthamet al.(1985).Inorg. Chem.24, 1503–1510]. It is assumed that the title compound transforms into the latter structure, upon gradual loss of solvent molecules. In the title compound, the symmetry-unique THF solvent molecule is linked to the complex molecule by a weak C—H...O hydrogen bond. Contributions of disordered solvent molecules to the diffraction intensities, most likely associated with methanol, were removed with the SQUEEZE [Spek (2015).Acta Cryst.C71, 9–18] algorithm.

scholarly journals Bis(2-amino-3-methylpyridine-κN1)dichloridomercury(II)

2012 ◽  
Vol 68 (8) ◽  
pp. m1099-m1099 ◽  
Author(s):  
Azadeh Tadjarodi ◽  
Keyvan Bijanzad ◽  
Behrouz Notash
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Rotation Axis ◽  
Complex Molecule ◽  
Tetrahedral Geometry ◽  
Distorted Tetrahedral Geometry

In the title compound, [HgCl2(C6H8N2)2], the two independent HgIIcations are each located on a twofold rotation axis and coordinated by two pyridine N atoms from two 2-amino-3-methylpyridine ligands and two Cl−anions in a distorted tetrahedral geometry. An intramolecular N—H...Cl hydrogen bond occurs in each independent complex molecule. Intermolecular N—H...Cl hydrogen bonds occur in the crystal structure.

scholarly journals Crystal structure of bis[(R,R)-1,2-(binaphthylphosphonito)ethane]dichloridoiron(II) dichloromethane disolvate

2020 ◽  
Vol 76 (9) ◽  
pp. 1525-1527
Author(s):  
Benjamin E. Rennie ◽  
Alan J. Lough ◽  
Robert H. Morris
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Title Compound ◽  
Rotation Axis ◽  
Solvent Molecule ◽  
Octahedral Coordination ◽  
Coordination Geometry ◽  
Asymmetric Unit ◽  
Π Interactions

In the title compound (systematic name: bis{1,2-bis[12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaen-13-yl]ethane}dichloridoiron(II) dichloromethane disolvate), [FeCl2(C42H28O4P2)2]·2CH2Cl2, the FeII ion lies on a crystallographic twofold rotation axis and is coordinated by four P atoms from two (R,R)-1,2-bis(binaphthylphosphonito)ethane (BPE) ligands and two Cl ligands in a distorted cis-FeCl2P4 octahedral coordination geometry. In the crystal, weak C—H...O and C—H...π interactions link the molecules into layers lying parallel to (001). A weak intramolecular C—H...O hydrogen bond is also observed. The asymmetric unit contains one CH2Cl2 solvent molecule, which is disordered over two sets of site with refined occupancies in the ratio 0.700 (6):0.300 (6).

scholarly journals Crystal structure of triaqua(2,6-dimethylpyrazine-κN4)bis(thiocyanato-κN)manganese(II) 2,5-dimethylpyrazine disolvate

2015 ◽  
Vol 71 (12) ◽  
pp. m223-m224 ◽  
Author(s):  
Stefan Suckert ◽  
Susanne Wöhlert ◽  
Inke Jess ◽  
Christian Näther
Keyword(s):  
Crystal Structure ◽  
Rotation Axis ◽  
Complex Molecule ◽  
Three Dimensional ◽  
Water Molecules ◽  
Asymmetric Unit ◽  
Acta Cryst ◽  
Dimensional Network ◽  
Entire Complex ◽  
Solvent Molecules

In the crystal structure of the title complex, [Mn(NCS)2(C6H8N2)(H2O)3]·2C6H8N2, the MnIIcation is coordinated by two terminallyN-bonded thiocyanate anions, three water molecules and one 2,6-dimethylpyrazine ligand within a slightly distorted N3O3octahedral geometry; the entire complex molecule is generated by the application of a twofold rotation axis. The asymmetric unit also contains an uncoordinating 2,5-dimethylpyrazine ligand in a general position. Obviously, the coordination to the 2,6-dimethylpyrazine ligand is preferred because coordination to the 2,5-dimethylpyrazine is hindered due to the bulky methyl group proximate to the N atom. The discrete complexes are linked by water-O—H...N(2,6-dimethylpyzazine/2,5-dimethylpyzazine) hydrogen bonding, forming a three-dimensional network. In the crystal, molecules are arranged in a way that cavities are formed in which unspecified, disordered solvent molecules reside. These were modelled employing the SQUEEZE routine inPLATON[Spek (2015).Acta Cryst. C71, 9–18]. The composition of the unit cell does not take into account the presence of the unspecified solvent.

scholarly journals Synthesis and crystal structure of (1,10-phenanthroline-κ2 N,N′)[2-(1H-pyrazol-1-yl)phenyl-κ2 N 2,C 1]iridium(III) hexafluoridophosphate with an unknown number of solvent molecules

2020 ◽  
Vol 76 (6) ◽  
pp. 803-806
Author(s):  
Juxiang Zeng ◽  
Guodong Tang ◽  
Jun Qian
Keyword(s):  
Crystal Structure ◽  
Title Compound ◽  
Solvent Molecule ◽  
Three Dimensional ◽  
Group Symmetry ◽  
Acta Cryst ◽  
Dimensional Network ◽  
Counter Ions ◽  
Distorted Octahedral ◽  
Solvent Molecules

The cationic complex in the title compound, [Ir(C9H7N2)2(C12H8N2)]PF6, comprises two phenylpyrazole (ppz) cyclometallating ligands and one 1,10-phenanthroline (phen) ancillary ligand. The asymmetric unit consists of one [Ir(ppz)2(phen)]+ cation and one [PF6]− counter-ion. The central IrIII ion is six-coordinated by two N atoms and two C atoms from the two ppz ligands as well as by two N atoms from the phen ligand within a distorted octahedral C2N4 coordination set. In the crystal structure, the [Ir(ppz)2(phen)]+ cations and PF6 − counter-ions are connected with each other through weak intermolecular C—H...F hydrogen bonds. Additional C—H...π interactions between the rings of neighbouring cations consolidate the three-dimensional network. Electron density associated with additional disordered solvent molecules inside cavities of the structure was removed with the SQUEEZE procedure in PLATON [Spek (2015). Acta Cryst. C71, 9–18]. The given chemical formula and other crystal data do not take into account the unknown solvent molecule(s). The title compound has a different space-group symmetry (C2/c) from its solvatomorph (P21/c) comprising 1.5CH2Cl2 solvent molecules per ion pair.

scholarly journals Crystal structure of heptaguanidinium nonahydrogen bis[α-hexamolybdoplatinate(IV)] heptahydrate

2015 ◽  
Vol 71 (3) ◽  
pp. 268-271 ◽  
Author(s):  
Hea-Chung Joo ◽  
Ki-Min Park ◽  
Uk Lee
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Water Molecule ◽  
Electron Density ◽  
Title Compound ◽  
Rotation Axis ◽  
Acta Cryst ◽  
Density Maps ◽  
Guanidinium Salt

The title compound, (CH6N3)7H9[PtMo6O24]2·7H2O, containing the well-known Anderson-type heteropolyoxomolybdate, was obtained by recrystallization of its powdered guanidinium salt. The protonated O atoms in the polyanion were confirmed by electron-density maps, interpolyanion hydrogen bonds and bond-valance sums (BVS). The {[H4.5PtMo6O24]2}7−polyanion is the same as that already characterized in K7[H4.5PtMo6O24]2·11H2O [space groupP-1; Lee & Joo (2010).Acta Cryst.E66, i8–i9]. The heteropolyanions form inversion-generated dimers, {[H4.5PtMo6O24]2}7−, held together by each of the four μ3-O—H...μ1-O, two μ2-O—H...μ2-O hydrogen bonds and one centrosymmetric μ3-O—H—μ3-O hydrogen bond. The H atom of the centrosymmetric hydrogen bond is located on an inversion centre. One guanidinium ion and one water molecule are equally disordered about a twofold rotation axis.

scholarly journals Crystal structure ofN′-(2,6-dimethylphenyl)benzenecarboximidamide tetrahydrofuran monosolvate

2015 ◽  
Vol 71 (1) ◽  
pp. o28-o29
Author(s):  
Jian-Ping Zhao ◽  
Rui-Qin Liu ◽  
Zhi-Hao Jiang ◽  
Sheng-Di Bai
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Solvent Molecule ◽  
Dihedral Angles ◽  
Asymmetric Unit ◽  
Aromatic Rings ◽  
Compound C ◽  
Solvent Molecules

The asymmetric unit of the title compound, C15H16N2·C4H8O, contains two amidine molecules (AandB) with slightly different conformations and two tetrahydrofuran (THF) solvent molecules. In the amidine molecules, the dimethylphenyl ring and the NH2group lie to the same side of the N=C bond and the dihedral angles between the aromatic rings are 54.25 (7) (moleculeA) and 58.88 (6) ° (moleculeB). In the crystal, N—H...N hydrogen bonds link the amidine molecules into [100]C(4) chains of alternatingAandBmolecules. Both amidine molecules form an N—H...O hydrogen bond to an adjacent THF solvent molecule.

scholarly journals Crystal structure of poly[[[μ4-5-(9H-carbazol-9-yl)isophthalato][μ3-5-(9H-carbazol-9-yl)isophthalato]bis(dimethylformamide)(methanol)dizinc] dimethylformamide monosolvate]

2015 ◽  
Vol 71 (8) ◽  
pp. m152-m153 ◽  
Author(s):  
Liubov M. Lifshits ◽  
Charles Campana ◽  
Jeremy K. Klosterman
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Title Compound ◽  
Solvent Molecule ◽  
Lone Pair ◽  
Π Interactions ◽  
Carboxylate Groups ◽  
Medium Strength ◽  
Secondary Building Units ◽  
Coordination Spheres

The structure of the polymeric title compound, {[Zn2(C20H11NO4)2(C3H7NO)2(CH3OH)]·C3H7NO}n, comprises carbazolylisophthalate moieties connecting dimetallic tetracarboxylate zinc secondary building units (SBUs) parallel to [100] and [010], leading to a layer-like arrangement parallel to (001). Each SBU consists of two Zn atoms in slightly distorted tetrahedral and octahedral coordination environments [Zn...Zn = 3.5953 (6) Å]. Three carboxylate groups bridge the two Zn atoms in a μ2-O:O′ mode, whereas the fourth coordinates through a single carboxylate O atom (μ1-O). The O atoms of two dimethylformamide (DMF) and one methanol molecule complete the Zn coordination spheres. The methanol ligand interacts with the noncoordinating DMF moleculeviaan O—H...O hydrogen bond of medium strength. Carbazoles between the layers interdigitate through weak C—H....π interactions to form a laminar solid stacked along [010]. Two kinds of C—H...π interactions are present, both with a distance of 2.64 Å, between the H atoms and the centroids, and a third C—H...π interaction, where the aromatic H atom is located above the carbazole N-atom lone pair (H...N = 2.89 Å). Several C—H...O interactions occur between the coordinating DMF molecule, the DMF solvent molecule, and ligating carboxylate O atoms.

scholarly journals Crystal structure of 4-chloro-2-{(E)-[(3,4-dimethylphenyl)imino]methyl}phenol

2015 ◽  
Vol 71 (6) ◽  
pp. o416-o416 ◽  
Author(s):  
Muhammad Salim ◽  
Muhammad Nawaz Tahir ◽  
Munawar Ali Munawar ◽  
Muhammad Shahid ◽  
Hazoor Ahmad Shad
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Dihedral Angle ◽  
Title Compound ◽  
Three Dimensional ◽  
Aromatic Rings ◽  
Acta Cryst ◽  
Π Interactions ◽  
Compound C ◽  
Dimensional Network

In the title compound, C15H14ClNO, which is isostructural with its bromo analogue [Tahiret al.(2012).Acta Cryst., E68, o2730], the dihedral angle between the planes of the aromatic rings is 2.71 (7)° and an intramolecular O—H...N hydrogen bond closes anS(6) ring. In the crystal, extremely weak C—H...π interactions link the molecules into a three-dimensional network.

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.

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