scholarly journals Crystal structure of bis(5-bromo-1,10-phenanthroline-κ2 N,N′)bis[dihydrobis(pyrazol-1-yl)borato-κ2 N 2,N 2′]iron(II) toluene disolvate

2020 ◽  
Vol 76 (8) ◽  
pp. 1398-1402
Author(s):  
Sascha Ossinger ◽  
Christian Näther ◽  
Felix Tuczek
Keyword(s):  
Spin Crossover ◽  
Magnetic Measurements ◽  
Complex Molecule ◽  
Asymmetric Unit ◽  
Acta Cryst ◽  
Complex Molecules ◽  
Borate Complexes ◽  
Solvent Molecules ◽  
Phenanthroline Ligands

The structure determination of the title compound was undertaken as part of a project on the modification and synthesis of new spin-crossover (SCO) compounds based on octahedral FeII bis(pyrazolyl)borate complexes. In the course of these investigations, the compound [Fe(C6H8BN4)2(C12H7BrN2)] was synthesized, for which magnetic measurements revealed an incomplete spin-crossover behaviour. Crystallization of this compound from toluene led to the formation of crystals of the toluene disolvate, [Fe(C6H8N4B)2(C12H7N2Br)]·2C7H8. Its asymmetric unit comprises two discrete metal complex molecules and two toluene solvent molecules. One of the latter is severely disordered and its contribution to the diffracted intensities was removed using the SQUEEZE routine [Spek (2015). Acta Cryst. C71, 9–18]. In each complex molecule, the FeII cation is coordinated by the two N atoms of a 5-bromo-1,10-phenanthroline ligand and by two pairs of N atoms of chelating dihydrobis(pyrazol-1-yl)borate ligands in the form of a slightly distorted octahedron. The discrete complexes are arranged in columns along the a-axis direction with the toluene solvate molecules located between the columns. The 5-bromo-1,10-phenanthroline ligands of neighbouring columns are approximately parallel and are slightly shifted relative to each other, indicating π–π interactions.

scholarly journals Crystal structure of bis{(3,5-dimethylpyrazol-1-yl)dihydro[3-(pyridin-2-yl)pyrazol-1-yl]borato}iron(II)

2020 ◽  
Vol 76 (8) ◽  
pp. 1266-1270
Author(s):  
Sascha Ossinger ◽  
Christian Näther ◽  
Felix Tuczek
Keyword(s):  
Spin Crossover ◽  
Magnetic Measurements ◽  
Complex Molecule ◽  
High Spin State ◽  
Methyl Groups ◽  
Asymmetric Unit ◽  
Pure Sample ◽  
X Ray ◽  
Classical Hydrogen Bond

The structure determination of [Fe(C13H15BN5)2] was undertaken as part of a project on the modification of the recently published spin-crossover (SCO) complex [Fe{H2B(pz)(pypz)}2] (pz = pyrazole, pypz = pyridylpyrazole). To this end, a new ligand was synthesized in which two additional methyl groups are present. Its reaction with iron trifluoromethanesulfonate led to a pure sample of the title compound, as proven by X-ray powder diffraction. The asymmetric unit consists of one complex molecule in a general position. The FeII atom is coordinated by two tridentate N-binding {H2B(3,5-(CH3)2-pz)(pypz)}− ligands. The Fe—N bond lengths range between 2.1222 (13) and 2.3255 (15) Å, compatible with FeII in the high-spin state, which was also confirmed by magnetic measurements. Other than a very weak C—H...N non-classical hydrogen bond linking individual molecules into rows extending parallel to [010], there are no remarkable intermolecular interactions.

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 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 (4′-Phenyl-2,2′:6′,2′′-terpyridine-κ3N,N′,N′′)bis(thiocyanato-κN)zinc(II) unknown solvate

IUCrData ◽  
2016 ◽  
Vol 1 (11) ◽  
Author(s):  
An-ran Wang ◽  
Cong Wang ◽  
Sheng-Li Li
Keyword(s):  
Electron Density ◽  
Title Compound ◽  
Complex Molecule ◽  
Small Region ◽  
Unit Cell ◽  
Asymmetric Unit ◽  
Acta Cryst ◽  
Complex Molecules ◽  
Π Interactions ◽  
Independent Molecules

The title compound, [Zn(NCS)2(C21H15N3)], crystallizes with three independent complex molecules in the asymmetric unit. In each complex molecule, the ZnIIatom is coordinated by three N atoms of a 4′-phenyl-2,2′:6′,2′′-terpyridine ligand, and by the N atoms of two NCS−anions. The ZnIIatoms are therefore five-coordinate, ZnN5, with distorted square-pyramidal geometries. In the crystal, the three independent molecules are linked by a series of offset π–π interactions [intercentroid distances vary between 3.680 (5) and 3.791 (5) Å], forming columns along thea-axis direction. The columns are linkedviaC—H...S interactions, forming a fence-like arrangement parallel to theabplane. A small region of disordered electron density was corrected for using the SQUEEZE routine inPLATON[Spek (2015).Acta Cryst.C71, 9–18], but the formula mass and unit-cell characteristics were not taken into account during the refinement.

scholarly journals Crystal structure of {(E)-2-[(3,4-dimethoxyphenylimino)methyl]phenolato-κ2 N,O 1}bis[2-(pyridin-2-yl)phenyl-κ2 C 1,N]iridium(III) dichloromethane disolvate

2018 ◽  
Vol 74 (8) ◽  
pp. 1107-1110
Author(s):  
Nirmal K. Shee ◽  
Chang Seop Hong ◽  
Woo Ram Lee ◽  
Hee-Joon Kim
Keyword(s):  
Complex Molecule ◽  
Three Dimensional ◽  
Dihedral Angles ◽  
Asymmetric Unit ◽  
Complex Molecules ◽  
Coordination Environment ◽  
Dimensional Network ◽  
Distorted Octahedral ◽  
Solvent Molecules ◽  
Distorted Octahedral Coordination Environment

The asymmetric unit of the solvated title complex, [Ir(C11H8N)2(C15H14NO3)]·2CH2Cl2, consists of two complex molecules together with four dichloromethane solvent molecules, one of which is disordered. In each complex molecule, the IrIII ion has a distorted octahedral coordination environment defined by two 2-phenylpyridine ligands, through two phenyl C and two pyridine N atoms, and by one N,O-bidentate 2-[(2,4-dimethoxyphenylimino)methyl]phenolate anion. The IrIII ions lie almost in the equatorial planes with deviations of 0.0396 (17) and 0.0237 (17) Å, respectively, for the two complex molecules. In both complex molecules, the two 2-phenylpyridine ligands are nearly perpendicular to each other [dihedral angles between the least-squares-planes of 89.91 (11) and 85.13 (11)°]. In the crystal, intermolecular C—H...O interactions as well as intermolecular C—H...π interactions are present, leading to a three-dimensional network structure. One of the four dichlormethane solvent molecules shows disorder over two sets of sites [occupancy ratio 0.79 (2):0.21 (2)].

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.

scholarly journals Structure of a dinuclear cadmium complex with 2,2′-bipyridine, monodentate nitrate and 3-carboxy-6-methylpyridine-2-carboxylate ligands: intramolecular carbonyl(lone pair)...π(ring) and nitrate(π)...π(ring) interactions

2015 ◽  
Vol 71 (8) ◽  
pp. 890-894
Author(s):  
Juan Granifo ◽  
Sebastián Suarez ◽  
Ricardo Baggio
Keyword(s):  
Complex Molecule ◽  
Solvent Molecule ◽  
Lone Pair ◽  
Dinuclear Complex ◽  
Cadmium Complex ◽  
Nitrate Anion ◽  
Coordination Geometry ◽  
Complex Molecules ◽  
Carboxylate Ligands ◽  
Solvent Molecules

The centrosymmetric dinuclear complex bis(μ-3-carboxy-6-methylpyridine-2-carboxylato)-κ3N,O2:O2;κ3O2:N,O2-bis[(2,2′-bipyridine-κ2N,N′)(nitrato-κO)cadmium] methanol monosolvate, [Cd2(C8H6NO4)2(NO3)2(C10H8N2)2]·CH3OH, was isolated as colourless crystals from the reaction of Cd(NO3)2·4H2O, 6-methylpyridine-2,3-dicarboxylic acid (mepydcH2) and 2,2′-bipyridine in methanol. The asymmetric unit consists of a CdIIcation bound to a μ-κ3N,O2:O2-mepydcH−anion, anN,N′-bidentate 2,2′-bipyridine group and anO-monodentate nitrate anion, and is completed with a methanol solvent molecule at half-occupancy. The Cd complex unit is linked to its centrosymmetric image through a bridging mepydcH−carboxylate O atom to complete the dinuclear complex molecule. Despite a significant variation in the coordination angles, indicating a considerable departure from octahedral coordination geometry about the CdIIatom, the Cd—O and Cd—N distances in this complex are surprisingly similar. The crystal structure consists of O—H...O hydrogen-bonded chains parallel toa, further bound by C—H...O contacts alongbto form planar two-dimensional arrays parallel to (001). The juxtaposed planes form interstitial columnar voids that are filled by the methanol solvent molecules. These in turn interact with the complex molecules to further stabilize the structure. A search in the literature showed that complexes with the mepydcH−ligand are rare and complexes reported previously with this ligand do not adopt the μ-κ3coordination mode found in the title compound.

scholarly journals Bis(μ2-4-nitrophenolato)bis(4-nitrophenolato)di-μ3-oxido-octaphenyltetratin chloroform sesquisolvate [+ solvate]: a tetranuclear stannoxane

IUCrData ◽  
2019 ◽  
Vol 4 (8) ◽  
Author(s):  
Patrick Butler
Keyword(s):  
Hydrogen Bonds ◽  
Electron Density ◽  
Three Dimensional ◽  
The Other ◽  
Dimensional Structure ◽  
Coordination Geometry ◽  
Asymmetric Unit ◽  
Acta Cryst ◽  
Complex Molecules ◽  
Three Dimensional Structure

The title tetranuclear stannoxane, [Sn4(C6H5)8(C6H4NO3)4O2]·1.5CHCl3·solvent, crystallized with two independent complex molecules, A and B, in the asymmetric unit together with 1.5 molecules of chloroform. There is also a region of disordered electron density, which was corrected for using the SQUEEZE routine [Spek (2015). Acta Cryst. C71, 9–18]. The oxo-tin core of each complex is in a planar `ladder' arrangement and each Sn atom is fivefold SnO3C2 coordinated, with one tin centre having an almost perfect square-pyramidal coordination geometry, while the other three Sn centres have distorted shapes. In the crystal, the complex molecules are arranged in layers, composed of A or B complexes, lying parallel to the bc plane. The complex molecules are linked by a number of C—H...O hydrogen bonds within the layers and between the layers, forming a supramolecular three-dimensional structure.

A Sensitive Resonance Scattering Method for the Determination of Trace Berberine Based on Formation of Particles

2013 ◽  
Vol 718-720 ◽  
pp. 557-560
Author(s):  
Qing Ye Liu ◽  
Li Sheng Wang ◽  
Ai Hui Liang
Keyword(s):  
Complex Molecule ◽  
Resonance Scattering ◽  
Scattering Method ◽  
Complex Molecules ◽  
Real Samples ◽  
System A ◽  
Nanoparticle System ◽  
Hcl Medium ◽  
Association Complex

In diluted HCl medium, berberine (BB) cationic ion and I3-combine to BB-I3association complex molecule. These complex molecules self-aggregate to (BB-I3)nassociation nanoparticlees in size of about 50 nm. It exhibits a strongest resonance scattering peak at 520 nm and a fluorescence peak at 470 nm for the nanoparticle system. A novel and sensitive resonance scattering spectral method has been proposed for the determination of trace amounts of BB in the range of 10 to 800 ng/ml, with detection limit of 3ng/ml BB. The method has been applied to the determination of trace berberine in real samples, with satisfactory results.

scholarly journals (η6-Benzene)(carbonato-κ2O,O′)[dicyclohexyl(naphthalen-1-ylmethyl)phosphane-κP]ruthenium(II) chloroform trisolvate

2014 ◽  
Vol 70 (7) ◽  
pp. m272-m273
Author(s):  
Saravanan Gowrisankar ◽  
Helfried Neumann ◽  
Anke Spannenberg ◽  
Matthias Beller
Keyword(s):  
Hydrogen Bonding ◽  
Metal Complex ◽  
Room Temperature ◽  
Crystal Packing ◽  
The Other ◽  
Asymmetric Unit ◽  
Carbonate Group ◽  
Acta Cryst ◽  
Hydrogen Bonding Interactions ◽  
Solvent Molecules

The title compound, [Ru(CO3)(η6-C6H6){(C6H11)2P(CH2C10H7)}]·3CHCl3, was synthesized by carbonation of [RuCl2(η6-C6H6){(C6H11)2P(CH2C10H7)}] with NaHCO3in methanol at room temperature. The RuIIatom is surrounded by a benzene ligand, a chelating carbonate group and a phosphane ligand in a piano-stool configuration. The crystal packing is consolidated by C—H...O and C—H...Cl hydrogen-bonding interactions between adjacent metal complexes and between the complexes and the solvent molecules. The asymmetric unit contains one metal complex and three chloroform solvent molecules of which only one was modelled. The estimated diffraction contributions of the other two strongly disordered chloroform solvent molecules were substracted from the observed diffraction data using the SQUEEZE procedure inPLATON[Spek (2009).Acta Cryst.D65, 148–155].

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