scholarly journals Crystal structure of an unknown tetrahydrofuran solvate of tetrakis(μ3-cyanato-κ3N:N:N)tetrakis[(triphenylphosphane-κP)silver(I)]

2015 ◽  
Vol 71 (10) ◽  
pp. 1262-1265
Author(s):  
Peter Frenzel ◽  
Dieter Schaarschmidt ◽  
Alexander Jakob ◽  
Heinrich Lang
Keyword(s):  
Crystal Structure ◽  
Three Dimensional ◽  
Acta Cryst ◽  
Compound C ◽  
Hydrogen Bonding Interactions ◽  
Dimensional Network ◽  
Solvent Molecules ◽  
Set Up ◽  
The Given ◽  
Triphenylphosphine Ligand

In the title compound, [{[(C6H5)3P]Ag}4{NCO}4], a distorted Ag4N4-heterocubane core is set up by four AgIions being coordinated by the N atoms of the cyanato anions in aμ3-bridging mode. In addition, a triphenylphosphine ligand is datively bonded to each of the AgIions. Intramolecular Ag...Ag distances as short as 3.133 (9) Å suggest the presence of argentophilic (d10...d10) interactions. Five moderate-to-weak C—H...O hydrogen-bonding interactions are observed in the crystal structure, spanning a three-dimensional network. A region of electron density was treated with the SQUEEZE procedure inPLATON[Spek (2015).Acta Cryst.C71, 9–18] following unsuccessful attempts to model it as being part of disordered tetrahydrofuran solvent molecules. The given chemical formula and other crystal data do not take into account these solvent molecules.

scholarly journals Crystal structure of 3-(4-chlorophenoxy)-4-(2-nitrophenyl)azetidin-2-one with an unknown solvate

2015 ◽  
Vol 71 (1) ◽  
pp. o8-o9
Author(s):  
Sevim Türktekin Çelikesir ◽  
Mehmet Akkurt ◽  
Aliasghar Jarrahpour ◽  
Habib Allah Shafie ◽  
Ömer Çelik
Keyword(s):  
Three Dimensional ◽  
Dihedral Angles ◽  
Maximum Deviation ◽  
Acta Cryst ◽  
Compound C ◽  
Dimensional Network ◽  
Lactam Ring ◽  
The Mean ◽  
Solvent Molecules ◽  
The Given

In the title compound, C15H11ClN2O4, the central β-lactam ring is approximately planar [maximum deviation = 0.044 (2) Å for the N atom from the mean plane] and subtends dihedral angles of 61.17 (11) and 40.21 (12) °, respectively, with the nitro and chlorobenzene rings. Both substituents lie to the same side of the β-lactam core. In the crystal, N—H...O hydrogen bonds link the molecules intoC(4) chains propagating in [010]. The chains are cross-linked by C—H...O and weak C—H...π interactions, generating a three-dimensional network. The solvent molecules were found to be highly disordered and their contribution to the scattering was removed with the SQUEEZE procedure inPLATON[Spek (2009).Acta Cryst.D65, 148–155], which indicated a solvent cavity of volume 318 Å3containing approximately 114 electrons. These solvent molecules are not considered in the given chemical formula and other crystal data.

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 (Z)-2-(5-Chloro-2-oxoindolin-3-ylidene)-N-methylhydrazinecarbothioamide

2012 ◽  
Vol 68 (4) ◽  
pp. o964-o965 ◽  
Author(s):  
Amna Qasem Ali ◽  
Naser Eltaher Eltayeb ◽  
Siang Guan Teoh ◽  
Abdussalam Salhin ◽  
Hoong-Kun Fun
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Three Dimensional ◽  
Hydrogen Bonding Interaction ◽  
Compound C ◽  
Hydrogen Bonding Interactions ◽  
Dimensional Network ◽  
Bonding Interaction ◽  
A Chain ◽  
Graph Sets

In the title compound, C10H9ClN4OS, an intramolecular N—H...O hydrogen-bonding interaction and an N—H...N interaction generate ring motifs [graph setsS(6) andS(5), respectively]. In the crystal, molecules form a chain through N—H...O hydrogen bonds, and these are extended by N—H...S hydrogen-bonding interactions into an infinite three-dimensional network. The crystal structure also exhibits weak C—H...π interactions.

scholarly journals Crystal structure of pyridinium tetraisothiocyanatodipyridinechromium(III) pyridine monosolvate

2019 ◽  
Vol 75 (12) ◽  
pp. 1875-1879
Author(s):  
Tristan Neumann ◽  
Inke Jess ◽  
Christian Näther
Keyword(s):  
Crystal Structure ◽  
Solvent Molecule ◽  
Three Dimensional ◽  
Charge Balance ◽  
Pyridine Ligands ◽  
Compound C ◽  
Dimensional Network ◽  
The Mean ◽  
Pyridinium Cations ◽  
Solvent Molecules

In the crystal structure of the title compound, (C5H6N)[Cr(NCS)4(C5H5N)2]·C5H5N, the CrIII ions are octahedrally coordinated by four N-bonding thiocyanate anions and two pyridine ligands into discrete negatively charged complexes, with the CrIII ion, as well as the two pyridine ligands, located on crystallographic mirror planes. The mean planes of the two pyridine ligands are rotated with respect to each other by 90°. Charge balance is achieved by one protonated pyridine molecule that is hydrogen bonded to one additional pyridine solvent molecule, with both located on crystallographic mirror planes and again rotated by exactly 90°. The pyridinium H atom was refined as disordered between both pyridine N atoms in a 70:30 ratio, leading to a linear N—H...N hydrogen bond. In the crystal, discrete complexes are linked by weak C—H...S hydrogen bonds into chains that are connected by additional C—H...S hydrogen bonding via the pyridinium cations and solvent molecules into layers and finally into a three-dimensional network.

scholarly journals Crystal structure of tetrakis(isonicotinamide-κN)bis(thiocyanato-κN)cobalt(II)–isonicotinamide–ethanol (1/2/1)

2016 ◽  
Vol 72 (8) ◽  
pp. 1077-1080 ◽  
Author(s):  
Tristan Neumann ◽  
Inke Jess ◽  
Christian Näther
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Solvent Molecule ◽  
Three Dimensional ◽  
Asymmetric Unit ◽  
Hydrogen Bonding Interactions ◽  
Dimensional Network ◽  
Solvent Molecules

The asymmetric unit of the title compound, [Co(NCS)2(C6H6N2O)4]·2C6H6N2O·C2H5OH, comprises one CoIIcation, two thiocyanate anions, four coordinating and two solvent isonicotinamide molecules and one ethanol solvent molecule. The CoIIcations are octahedrally coordinated by four N-coordinating isonicotinamide ligands and two terminally N-bonded thiocyanate anions. These discrete complexes are linked by intermolecular N—H...O and N—H...S hydrogen-bonding interactions into a three-dimensional network. The two isonicotinamide and the ethanol solvent molecules are embedded in channels of this network and are linked through further N—H...O and N—H...N hydrogen bonds to the network. The ethanol solvent molecule is disordered over two sets of sites (occupancy ratio 0.6:0.4).

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 Crystal structure of [(E)-({2-[3-(2-{(1E)-[(carbamothioylamino)imino]methyl}phenoxy)propoxy]phenyl}methylidene)amino]thiourea with an unknown solvate

2015 ◽  
Vol 71 (7) ◽  
pp. o530-o531 ◽  
Author(s):  
Joel T. Mague ◽  
Shaaban K. Mohamed ◽  
Mehmet Akkurt ◽  
Sabry H. H. Younes ◽  
Mustafa R. Albayati
Keyword(s):  
Crystal Structure ◽  
Unit Cell Volume ◽  
Rotation Axis ◽  
Three Dimensional ◽  
Crystal Data ◽  
Acta Cryst ◽  
Dimensional Network ◽  
Benzene Rings ◽  
Title Molecule ◽  
Solvent Molecules

The title molecule, C19H22N6O2S2, has crystallographically imposedC2symmetry, with the central C atom lying on the rotation axis. The O—C—C—C torsion angle for the central chain is −59.22 (16)° and the dihedral angle between the planes of the benzene rings is 75.20 (7)°. In the crystal, N—H...O and N—H...S interactions link the molecules, forming a three-dimensional network encompassing channels running parallel to thecaxis, which account for about 20% of the unit-cell volume. The contribution to the scattering from the highly disordered solvent molecules in these channels was removed with the SQUEEZE routine [Spek (2015).Acta Cryst. C71, 9–18] inPLATON. The stated crystal data forMr, μetc.do not take these into account.

scholarly journals Structural diversity in copper(I) iodide complexes with 6-thioxopiperidin-2-one, piperidine-2,6-dithione and isoindoline-1,3-dithione ligands

2020 ◽  
Vol 76 (8) ◽  
pp. 1336-1344
Author(s):  
Amelia M. Wheaton ◽  
Ilia A. Guzei ◽  
John F. Berry
Keyword(s):  
Three Dimensional ◽  
Structural Diversity ◽  
Structural Features ◽  
Acta Cryst ◽  
Bridging Ligands ◽  
Hydrogen Bonding Interactions ◽  
Scattering Effects ◽  
Internuclear Distances ◽  
Solvent Molecules ◽  
The Given

Copper(I) iodide complexes are well known for displaying a diverse array of structural features even when only small changes in ligand design are made. This structural diversity is well displayed by five copper(I) iodide compounds reported here with closely related piperidine-2,6-dithione (SNS), isoindoline-1,3-dithione (SNS6), and 6-thioxopiperidin-2-one (SNO) ligands: di-μ-iodido-bis[(acetonitrile-κN)(6-sulfanylidenepiperidin-2-one-κS)copper(I)], [Cu2I2(CH3CN)2(C5H7NOS)2] (I), bis(acetonitrile-κN)tetra-μ3-iodido-bis(6-sulfanylidenepiperidin-2-one-κS)-tetrahedro-tetracopper(I), [Cu4I4(CH3CN)4(C5H7NOS)4] (II), catena-poly[[(μ-6-sulfanylidenepiperidin-2-one-κ2 O:S)copper(I)]-μ3-iodido], [CuI(C5H7NOS)] n (III), poly[[(piperidine-2,6-dithione-κS)copper(I)]-μ3-iodido], [CuI(C5H7NS2)] n (IV), and poly[[(μ-isoindoline-1,3-dithione-κ2 S:S)copper(I)]-μ3-iodido], [CuI(C8H5NS2)] n (V). Compounds I and II crystallize as discrete dimeric and tetrameric complexes, whereas III, IV, and V crystallize as polymeric two-dimensional sheets. To the best of our knowledge, compound III is the first instance of an extended hexagonal [Cu3I3] structure that is not supported by bridging ligands. Structures I, II, and IV display weak to moderately strong Cu...Cu cuprophilic interactions [Cu...Cu internuclear distances range between 2.5803 (10) and 2.8485 (14) Å]. All structures except III display weak hydrogen-bonding interactions between the N—H of the ligand and the μ2 and μ3-I− atoms. Structure III contains classical N–H...O interactions between the SNO ligands that connect the molecules in a three-dimensional framework. Complex V features π–π stacking interactions between the aryl rings of the SNS6 ligands within the same polymeric sheet. In structure IV, there were three partially occupied solvent molecules of dichloromethane and one partially occupied molecule of acetonitrile present in the asymmetric unit. The SQUEEZE routine [Spek (2015). Acta Cryst. C71, 9–18] was used to correct the diffraction data for diffuse scattering effects and to identify the solvent molecules. The given chemical formula and other crystal data do not take into account the solvent molecules.

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 fac-{5-[(hexylazaniumyl)methyl]-2-(pyridin-2-yl)phenyl-κ2 N,C 1}bis[2-(pyridin-2-yl)phenyl-κ2 N,C 1]iridium(III) chloride

2018 ◽  
Vol 74 (10) ◽  
pp. 1439-1443
Author(s):  
Sureemas Meksawangwong ◽  
Suwadee Jiajaroen ◽  
Kittipong Chainok ◽  
Waraporn Pinyo ◽  
Filip Kielar
Keyword(s):  
Crystal Structure ◽  
Complex Molecule ◽  
Three Dimensional ◽  
Crystal Data ◽  
Chemical Formula ◽  
Asymmetric Unit ◽  
Acta Cryst ◽  
Coordination Environment ◽  
Solvent Molecules ◽  
The Given

The asymmetric unit of the title compound, fac-[Ir(C11H8N)2(C18H24N2)]Cl or fac-[Ir(ppy)2(Hppy-NC6)]Cl, contains two [Ir(ppy)2(ppy-NC6)](H+) cations, two Cl− anions and disordered solvent. In each complex molecule, the IrIII ion is coordinated by two C,N-bidentate 2-(pyridin-2-yl)phenyl ligands and one C,N-bidentate N-[4-(pyridin-2-yl)benzyl]hexan-1-aminium ligand, leading to a distorted fac-octahedral coordination environment. In the crystal, the molecules are linked by N—H...Cl, C—H...π and π–π interactions, forming a three-dimensional supramolecular structure. The hexyl group of one molecule is disordered over two orientations with a refined occupancy ratio of 0.412 (13):0.588 (13). The acetone and hexane solvent molecules were found to be highly disordered and their contribution to the scattering was masked using the solvent-masking routine smtbx.mask in OLEX2 [Rees et al. (2005). Acta Cryst. D61, 1299–1301]. These solvent molecules are not considered in the given chemical formula and other crystal data.

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