scholarly journals Tetrakis(μ3-2-{[1,1-bis(hydroxymethyl)-2-oxidoethyl]iminomethyl}-6-nitrophenolato)tetracopper(II)

2014 ◽  
Vol 70 (2) ◽  
pp. m54-m55
Author(s):  
Eduard N. Chygorin ◽  
Yuri O. Smal ◽  
Vladimir N. Kokozay ◽  
Irina V. Omelchenko
Keyword(s):  
Hydrogen Bond ◽  
Metal Ion ◽  
Reaction System ◽  
Symmetry Element ◽  
Coordination Geometry ◽  
Chemical Formula ◽  
Asymmetric Unit ◽  
Acta Cryst ◽  
Solvent Molecules ◽  
The Given

The title cluster, [Cu4(C11H12N2O6)4], was obtained from the Cu0–FeCl2·4H2O–H4L–Et3N–DMF reaction system (in air), where H4Lis 2-hydroxymethyl-2{[(2-hydroxy-3-nitrophenyl)methylidene]amino}propane-1,3-diol and DMF is dimethylformamide. The asymmetric unit consists of one Cu2+ion and one dianionic ligand; a -4 symmetry element generates the cluster, which contains a {Cu4O4} cubane-like core. The metal ion has an elongated square-based pyramidal CuNO4coordination geometry with the N atom in a basal site. An intramolecular O—H...O hydrogen bond is observed. 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 3131 Å3containing approximately 749 electrons. These solvent molecules are not considered in the given chemical formula.

scholarly journals Crystal structure of bis[cis-diaquabis(phenanthroline)cobalt(II)] bis(citrato)germanate(IV) dinitrate

2021 ◽  
Vol 77 (9) ◽  
Author(s):  
Olha Buchko ◽  
Viktoriya Dyakonenko ◽  
Elena Martsinko ◽  
Elena Chebanenko
Keyword(s):  
Crystal Structure ◽  
Solvent Molecule ◽  
Crystal Data ◽  
Chemical Formula ◽  
Asymmetric Unit ◽  
Acta Cryst ◽  
Water Oxygen ◽  
Solvent Molecules ◽  
The Given ◽  
Oxygen Atoms

The asymmetric unit of the title compound, [Co(C12H8N2)2(H2O)2]2[Ge(C6H5O7)2](NO3)2, features two complex [(C12H8N2)2(H2O)2Co]2+ cations, two NO3 − anions as well as one centrosymmetric [(C6H5O7)2Ge]2− anion. Two HCit ligands (Cit = citrate, C6H4O7) each coordinate via three different oxygen atoms (hydroxylate, α-carboxylate, β-carboxylate) to the Ge atom, forming a slightly distorted octahedron. The coordination polyhedron of the Co atom is also octahedral, formed by coordination of four nitrogen atoms from two phenanthroline molecules and two water oxygen atoms. In the crystal, the cations and anions are linked by hydrogen bonds and form layers parallel to the bc plane. The structure exhibits disorder of the NO3 − anion [disorder ratio 0.688 (9) to 0.312 (9)]. There are also highly disordered solvent molecules (presumably water and/or ethanol) in the crystal structure; explicit refinement of these molecules was not possible, and the content of the voids was instead taken into account using reverse Fourier transform methods [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).

scholarly journals Tetracarbonyl[N-(diphenylphosphanyl-κP)-N,N′-diisopropyl-P-phenylphosphorus diamide-κP]molybdenum(0) with an unknown solvent

IUCrData ◽  
2018 ◽  
Vol 3 (6) ◽  
Author(s):  
Martha Höhne ◽  
Marc Gongoll ◽  
Anke Spannenberg ◽  
Bernd H. Müller ◽  
Normen Peulecke ◽  
...  
Keyword(s):  
Solvent Molecule ◽  
Coordination Geometry ◽  
Crystal Data ◽  
Chemical Formula ◽  
Acta Cryst ◽  
Carbonyl Ligands ◽  
Distorted Octahedral Coordination Geometry ◽  
Distorted Octahedral ◽  
Solvent Molecules ◽  
The Given

The title complex, [Mo(C24H30N2P2)(CO)4], contains a molybdenum centre bearing a P,P′-cis-chelating Ph2PN( i Pr)P(Ph)NH( i Pr) and four carbonyl ligands in a distorted octahedral coordination geometry. This results in a nearly planar four-membered metallacycle. In the crystal, molecules are linked by N—H...O and C—H...O hydrogen bonds to form layers parallel to the ac plane. For the final refinement, the contributions of disordered solvent molecules were removed from the diffraction data with SQUEEZE 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).

scholarly journals Construction of a supramolecule comprising [2,3,9,10,16,17,23,24-octakis(2,6-dimethylphenoxy)phthalocyaninato]zinc(II) and (5,10,15,20-tetraphenylporphyrinato)zinc(II)

IUCrData ◽  
2018 ◽  
Vol 3 (12) ◽  
Author(s):  
Masatomo Makino ◽  
Kazuhiko Matsubayashi ◽  
Yukiko Kodama-Oda ◽  
Naoto Imawaka ◽  
Nobuhiro Mizuno ◽  
...  
Keyword(s):  
Self Assembly ◽  
Solvent Molecule ◽  
Phenyl Group ◽  
Van Der Waals Interactions ◽  
Crystal Data ◽  
Chemical Formula ◽  
Asymmetric Unit ◽  
Acta Cryst ◽  
Solvent Molecules ◽  
The Given

The supramolecular features in the title compound, [2,3,9,10,16,17,23,24-octakis(2,6-dimethylphenoxy)phthalocyaninato]zinc(II) bis[(5,10,15,20-tetraphenylporphyrinato)zinc(II)] chloroform tetrasolvate, [Zn(C96H80N8O8)][Zn(C44H28N4)]2·4CHCl3 or [Zn(Pc)][Zn(TPP)]2·4CHCl3, result from a self-assembly of one molecule of [2,3,9,10,16,17,23,24-octakis(2,6-dimethylphenoxy)phthalocyaninato]zinc(II) (ZnPc) and two molecules of (5,10,15,20-tetraphenylporphyrinato)zinc(II) (ZnTPP). One half ZnPc, one ZnTPP and two chloroform molecules define the asymmetric unit, with the zinc(II) cation of ZnPc situated on an inversion centre. In the supramolecule, the central ZnPc moiety is sandwiched between two ZnTPPs moieties in a co-facial conformation with a π-conjugated system, leading to a nearly H-type aggregate with a distance of 3.4967 (5) Å between adjacent zinc sites. The ZnTPP units are slightly glided away to form a partial ecliptic arrangement. Each phenyl group of the TPP ligand is anchored above the N atom of the isoindole linker of the Pc ligand through weak C—H...N hydrogen bonds and is held into the crevice between the two dimethylphenoxy groups of phthalocyanine via van der Waals interactions. In the crystal, chloroform solvent molecules are situated between the supramolecules. There is another solvent-accessible void of 341 (2) Å3. The contribution of disordered solvent molecules situated in this void was removed from the diffraction data using SQUEEZE in PLATON [Spek (2015). Acta Cryst. C71, 9–18]. The given chemical formula and other crystal data do not consider this unknown solvent molecule(s).

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.

One-dimensional CuIand AgIladder-like coordination polymers supported by 2-ethyl-1-(pyridin-3-ylmethyl)-1H-benzimidazole

2013 ◽  
Vol 69 (9) ◽  
pp. 1017-1021
Author(s):  
Liu-cheng Gui ◽  
Guang-ming Liang ◽  
Hua-hong Zou ◽  
Zhong Hou
Keyword(s):  
Hydrogen Bonds ◽  
Metal Ion ◽  
Three Dimensional ◽  
Coordination Geometry ◽  
Tetrahedral Coordination ◽  
Asymmetric Unit ◽  
Counter Anion ◽  
One Dimensional ◽  
Solvent Molecules ◽  
Distorted Tetrahedral Coordination

The title complexes, poly[[bis[μ2-2-ethyl-1-(pyridin-3-ylmethyl)-1H-benzimidazole-κ2N1:N3]copper(I)] tetrafluoroborate acetonitrile monosolvate], {[Cu(C15H15N3)2]BF4·CH3CN}n, (I), and poly[[bis[μ2-2-ethyl-1-(pyridin-3-ylmethyl)-1H-benzimidazole-κ2N1:N3]silver(I)] perchlorate methanol monosolvate], {[Ag(C15H15N3)2]ClO4·CH3OH}n, (II), are isostructural and exhibit one-dimensional ladder-like structures in which each asymmetric unit contains one metal ion (Cu+or Ag+), two 2-ethyl-1-(pyridin-3-ylmethyl)-1H-benzimidazole (bep) ligands, one counter-anion (tetrafluoroborate or perchlorate) and one interstitial molecule (acetonitrile or methanol). Each metal ion exhibits a distorted tetrahedral coordination geometry consisting of two pyridyl and two benzimidazole N atoms from four distinct ligands. Two metal ions are linked by two bep ligands to form a centrosymmetric 18-memberedM2(bep)2metallacycle, while adjacentM2(bep)2metallacycles are further interlinked by another two bep ligands resulting in a ladder-like array. In the extended structure, four adjacent ladder-like arrays are connected together through C—H...F, O—H...O and C—H...O hydrogen bonds between bep ligands, solvent molecules and counter-anions into a three-dimensional supramolecular structure.

scholarly journals Dichlorido[1,1-(diphenylphosphino)hydrazide]palladium(II) dichloromethane monosolvate

IUCrData ◽  
2018 ◽  
Vol 4 (1) ◽  
Author(s):  
Martha Höhne ◽  
Bhaskar R. Aluri ◽  
Anke Spannenberg ◽  
Bernd H. Müller ◽  
Normen Peulecke ◽  
...  
Keyword(s):  
Diffraction Data ◽  
Title Compound ◽  
Complex Molecule ◽  
Coordination Geometry ◽  
Asymmetric Unit ◽  
Acta Cryst ◽  
Square Planar ◽  
Solvent Molecules

In the title compound, [PdCl2(C24H22N2P2)]·CH2Cl2, the palladium(II) atom is surrounded by a chelating P—N—P ligand Ph2P—N(NH2)—PPh2 containing a hydrazine entity and two chlorido ligands in a distorted square-planar coordination geometry. Beside the complex molecule, the asymmetric unit contains a co-crystallized dichloromethane molecule. The contributions of further disordered solvent molecules were removed from the diffraction data using the SQUEEZE [Spek (2015). Acta Cryst. C71, 9–18] procedure.

scholarly journals (E)-4-[4-(Dimethylamino)styryl]-1-methylpyridin-1-ium tetrakis[(Z)-4,4,4-trifluoro-3-oxo-1-(thiophen-2-yl)but-1-en-1-olato]gadolinate(III) with an unknown amount of water as solvate

IUCrData ◽  
2016 ◽  
Vol 1 (11) ◽  
Author(s):  
Da-Jun Wu ◽  
Bin Fang
Keyword(s):  
Complex Anion ◽  
Water Molecules ◽  
Crystal Data ◽  
Chemical Formula ◽  
Acta Cryst ◽  
Data Set ◽  
Benzene Rings ◽  
Solvent Molecules ◽  
The Given ◽  
Complex Anions

In the complex anion of the title salt, (C16H19N2)[Gd(C8H4F3S)4], the GaIIIcation isO,O′-chelated by four anionic 4,4,4-trifluoro-3-oxo-1-(thiophen-2-yl)but-1-en-1-olate ligands in a distorted square-antiprismatic geometry; the 4-[4-(dimethylamino)styryl]-1-methylpyridin-1-ium cation is nearly planar, with a dihedral angle of 9.6 (5)° between the planes of the pyridine and benzene rings. In the crystal, the cations are linked with the complex anionsviaweak C—H...F and C—H...π interactions. Two of the four independent thiophene rings are disordered over two sites; occupancies were refined to 0.662 (10):0.338 (10). The solvent water molecules are highly disordered in a solvent-accessible void of 54 (3) Å3; the diffuse electron densities were removed from the data set using SQUEEZE [Spek (2015).Acta Cryst. C71, 9–16]. These solvent molecules are not considered in the given chemical formula and other crystal data.

scholarly journals Tris(4,4′-di-tert-butyl-2,2′-bipyridine)(trans-4-tert-butylcyclohexanolato)deca-μ-oxido-heptaoxidoheptavanadium acetonitrile monosolvate including another unknown solvent molecule

IUCrData ◽  
2020 ◽  
Vol 5 (4) ◽  
Author(s):  
Shintaro Kodama ◽  
Shota Kondo ◽  
Akihiro Nomoto ◽  
Akiya Ogawa
Keyword(s):  
Solvent Molecule ◽  
Cluster Complex ◽  
Crystal Data ◽  
Chemical Formula ◽  
Asymmetric Unit ◽  
Oxide Cluster ◽  
Acta Cryst ◽  
One Dimensional ◽  
Dimensional Network ◽  
Solvent Molecules

The title heptanuclear alkoxido(oxido)vanadium(V) oxide cluster complex, [V7(C10H19O)O17(C18H24N2)3]·CH3CN, was obtained by the reaction of [V8O20(C18H24N2)4] with 4-tert-butylcyclohexanol (mixture of cis and trans) in a mixed CHCl3/CH3CN solvent. The complex has a V7O18N6 core with approximately C s symmetry, which is composed of two VO4 tetrahedra, two VO6 octahedra and three VO4N2 octahedra. In the crystal, these complexes are linked together by weak intermolecular C—H...O hydrogen bonds between the 4,4′-di-tert-butyl-2,2′-bipyridine ligand and the V7O18N6 core, forming a one-dimensional network along the c-axis direction. Besides the complex, the asymmetric unit contains one CH3CN solvent molecule. The contribution of other disordered solvent molecules to the scattering was removed using the SQUEEZE option in PLATON [Spek (2015). Acta Cryst. C71, 9–18]. The unknown solvent molecules are not considered in the chemical formula and other crystal data.

scholarly journals Crystal structure of an unknown solvate of (piperazine-κN){5,10,15,20-tetrakis[4-(benzoyloxy)phenyl]porphyrinato-κ4N}zinc

2016 ◽  
Vol 72 (7) ◽  
pp. 937-942
Author(s):  
Soumaya Nasri ◽  
Khaireddine Ezzayani ◽  
Ilona Turowska-Tyrk ◽  
Thierry Roisnel ◽  
Habib Nasri
Keyword(s):  
Bond Length ◽  
Central Atom ◽  
Axial Ligand ◽  
Water Molecules ◽  
Coordination Geometry ◽  
Crystal Data ◽  
Acta Cryst ◽  
Zinc Cation ◽  
Solvent Molecules ◽  
The Given

The title compound, [Zn(C72H44N4O8)(C4H10N2)] or [Zn(TPBP)(pipz] (where TPBP and pipz are 5,10,15,20-tetrakis[4-(benzoyloxy)phenyl]porphyrinato and piperazine ligands respectively), features a distorted square-pyramidal coordination geometry about the central ZnIIatom. This central atom is chelated by the four N atoms of the porphyrinate anion and further coordinated by a nitrogen atom of the piperazine axial ligand, which adopts a chair confirmation. The average Zn—N(pyrrole) bond length is 2.078 (7) Å and the Zn— N(pipz) bond length is 2.1274 (19) Å. The zinc cation is displaced by 0.4365 (4) Å from the N4C20mean plane of the porphyrinate anion toward the piperazine axial ligand. This porphyrinate macrocycle exhibits majorsaddleand moderaterufflingdeformations. In the crystal, the supramolecular structure is made by parallel pairs of layers along (100), with an interlayer distance of 4.100 Å while the distance between two pairs of layers is 4.047 Å. A region of electron density was treated with the SQUEEZE [Spek (2015). Acta Cryst. C71, 9–18] procedure inPLATONfollowing unsuccessful attempts to model it as being part of disorderedn-hexane solvent and water molecules. The given chemical formula and other crystal data do not take into account these solvent molecules.

scholarly journals The crystal structure of bis{3,5-difluoro-2-[4-(2,4,6-trimethylphenyl)pyridin-2-yl]phenyl}(picolinato)iridium(III) and its 4-tert-butylpyridin-2-yl analogue

2018 ◽  
Vol 74 (10) ◽  
pp. 1467-1470 ◽  
Author(s):  
Robert D. Sanner ◽  
Victor G. Young
Keyword(s):  
Crystal Structure ◽  
Pyridine Ring ◽  
Solvent Molecule ◽  
Quantum Yields ◽  
Dihedral Angles ◽  
Crystal Data ◽  
Chemical Formula ◽  
Acta Cryst ◽  
Solvent Molecules ◽  
The Given

The crystal structures of bis{3,5-difluoro-2-[4-(2,4,6-trimethylphenyl)pyridin-2-yl]phenyl-κ2 N,C 1}(picolinato-κ2 N,O)iridium(III), [Ir(C20H16F2N)2(C6H4NO2)], 1, and bis[2-(4-tert-butylpyridin-2-yl)-3,5-difluorophenyl-κ2 N,C 1](picolinato-κ2 N,O)iridium(III), [Ir(C15H14F2N)2(C6H4NO2)], 2, are presented herein. These phosphorescent cyclometallated iridium(III) compounds have been structurally investigated in order to better understand the nature of their blue-shifted emssions while maintaining high quantum yields. Compound 1 exhibits substantial twisting of the mesitylene rings out of the plane of the attached pyridine ring, with dihedral angles of 67.0 (1) and 78.7 (1)° between the best mean planes. For both compounds, the contribution of disordered solvent molecule(s) was removed using the SQUEEZE [Spek (2015). Acta Cryst. C71, 9–18] routine in PLATON [Spek (2015). Acta Cryst. C71, 9–18]. These solvent molecules are not considered in the given chemical formula and other crystal data.

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