scholarly journals Crystal structure of di-μ-hydroxido-κ4O:O-bis[bis(acetylacetonato-κ2O,O′)cobalt(III)]

2015 ◽  
Vol 71 (8) ◽  
pp. 983-985 ◽  
Author(s):  
Casseday P. Richers ◽  
Jeffery A. Bertke ◽  
Thomas B. Rauchfuss
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Transition Metal ◽  
Crystal Packing ◽  
Title Complex ◽  
Asymmetric Unit

The dinuclear title complex, [Co2(C5H7O2)4(μ-OH)2] or [Co(acac)2(μ-OH)]2, where acac is acetylacetonate, is centrosymmetric with half of the molecule per asymmetric unit. The molecular structure is a dimer of octahedrally coordinated CoIIIatoms with four O atoms from two chelating acac ligands and two O atoms from bridging hydroxide ligands. The crystal packing features weak C—H...O interactions between neighboring molecules, leading to the formation of chains normal to theacplane. The hydroxide H atoms are not involved in hydrogen bonding because of the bulky acac ligands. This is the first crystal structure reported of a dimeric transition metal bis-acac complex with OH−as the bridging group.

Crystal structure and hydrogen bonding in the hydrated cocrystalline salt tryptaminium–3,5-dinitrobenzoate–quinoline–water (3/3/2/2)

2016 ◽  
Vol 72 (10) ◽  
pp. 738-742 ◽  
Author(s):  
Daniel E. Lynch ◽  
Graham Smith ◽  
Tony D. Keene ◽  
Peter N. Horton
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Crystal Packing ◽  
Ternary Systems ◽  
Causative Factor ◽  
Asymmetric Unit ◽  
One Dimensional ◽  
Solvent Molecules ◽  
Ring Centroid ◽  
Low Symmetry

The study of ternary systems is interesting because it introduces the concept of molecular preference/competition into the system where one molecule may be displaced because the association between the other two is significantly stronger. Current definitions of a tertiary system indicate that solvent molecules are excluded from the molecule count of the system and some of the latest definitions state that any molecule that is not a solid in the parent form at room temperature should also be excluded from the molecule count. In the structure of the quinoline adduct hydrate of tryptaminium 3,5-dinitrobenzoate, 3C10H13N2+·3C7H3N2O6−·2C9H7N·2H2O, the asymmetric unit comprises multiple cation and anion species which are conformationally similar among each type set. In the crystal, a one-dimensional hydrogen-bonded supramolecular structure is generated through extensive intra- and inter-unit aminium N—H...O and N—H...N, and water O—H...O hydrogen bonds. Within the central-core hydrogen-bonding associations, conjoined cyclicR44(10),R53(10) andR44(12) motifs are generated. The unit is expanded into a one-dimensional column-like polymer extending along [010]. Present also in the crystal packing of the structure are a total of 19 π–π interactions involving both cation, anion and quinoline species [ring-centroid separation range = 3.395 (3)–3.797 (3) Å], as well as a number of weak C—H...O hydrogen-bonding associations. The presence of the two water molecules in the crystal structure is considered to be the principal causative factor in the low symmetry of the asymmetric unit.

scholarly journals trans-Bis(dimethyl sulfoxide-κO)bis(3-nitrobenzohydroxamato-κ2 O,O′)zinc(II)

IUCrData ◽  
2019 ◽  
Vol 4 (7) ◽  
Author(s):  
Bruna Lisboa Gonçalves ◽  
Samantha Oliveira Monteiro ◽  
Roberta Cargnelutti ◽  
Juliano Rosa de Menezes Vicenti
Keyword(s):  
Hydrogen Bonding ◽  
Dimethyl Sulfoxide ◽  
Single Crystals ◽  
Crystal Packing ◽  
Three Dimensional ◽  
Title Complex ◽  
Dmso Solution ◽  
Asymmetric Unit ◽  
Dimensional Crystal

Single crystals of the title complex, [Zn(C7H5N2O4)2(C2H6OS)2] or [Zn(NBZH)2(DMSO)2], were isolated from a dimethyl sulfoxide (DMSO) solution containing [Zn(NBZH)2]·2H2O (NBZH = 3-nitrobenzohydroxamate anion). The asymmetric unit comprises of one O,O′-chelating NBZH anion, one O-bound DMSO ligand and one zinc(II) cation localized on an inversion centre. The three-dimensional crystal packing includes N—H...O and C—H...O hydrogen bonding, as well as O...H and H...H contacts identified by Hirshfeld isosurface analysis.

scholarly journals Bis(4-aminophenylhydroxamato-κ2 O,O′)copper(II) methanol disolvate

IUCrData ◽  
2018 ◽  
Vol 3 (1) ◽  
Author(s):  
Yansi Zhao ◽  
Yanmei Chen
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Title Complex ◽  
Planar Geometry ◽  
Asymmetric Unit ◽  
Bidentate Ligands ◽  
Metal Centre ◽  
Square Planar ◽  
Solvent Molecules

In the title complex, [Cu(C7H7N2O2)2]·2CH3OH, the metal centre is coordinated by two 4-aminophenylhydroxamate bidentate ligands, in a distorted square-planar geometry. The asymmetric unit is completed by two methanol solvent molecules, which are involved in hydrogen bonding with N—H functionalities of the free hydroxamate groups. The crystal structure also features N—H...O bonds formed by the NH2 groups, and O—H...O hydrogen bonds with the methanol solvent molecules as donors.

scholarly journals Crystal structure of 8-(4-methylphenyl)-2′-deoxyadenosine hemihydrate

2018 ◽  
Vol 74 (1) ◽  
pp. 1-5 ◽  
Author(s):  
Ajaykumar V. Ardhapure ◽  
Yogesh S. Sanghvi ◽  
Yulia Borozdina ◽  
Anant Ramakant Kapdi ◽  
Carola Schulzke
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Water Molecule ◽  
Title Compound ◽  
Crystal Packing ◽  
The Other ◽  
Independent Molecule ◽  
Asymmetric Unit ◽  
Solvent Water ◽  
Independent Molecules

In the asymmetric unit, equalling the unit cell (triclinic,P1,Z= 1), two molecules of the title compound, 8-(4-methylphenyl)-D-2′-deoxyadenosine, C17H19N5O3, are present, with distinct conformations of the two sugar moieties, together with one solvent water molecule. All three ribose O atoms are involved in hydrogen bonding and the crystal packing is largely determined by hydrogen-bonding or hydrogen–heteroatom interactions (O—H...O, O—H...N, N—H...O, C—H...O and C—H...N) with one independent molecule directly linked to four neighbouring molecules and the other molecule directly linked to six neighbouring molecules. The two independent molecules of the asymmetric unit display three weak intramolecular C—H-to-heteroatom contacts, two of which are very similar despite the different conformations of the deoxyribosyl moieties. The aromatic ring systems of both molecules are in proximity to each other and somehow aligned, though not coplanar. The absolute structures of the two molecules were assumed with reference to the reactant 8-bromo-D-2′-deoxyadenosine as they could not be determined crystallographically.

scholarly journals Crystal structure of (E)-1-methyl-2-[2-(2-methoxphenyl)ethenyl]-4-nitro-1H-imidazole

2014 ◽  
Vol 70 (9) ◽  
pp. o966-o967
Author(s):  
Hayette Alliouche ◽  
Abdelmalek Bouraiou ◽  
Sofiane Bouacida ◽  
Hocine Merazig ◽  
Ali Belfaitah
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Dihedral Angle ◽  
Title Compound ◽  
Crystal Packing ◽  
Three Dimensional ◽  
Stacking Interactions ◽  
Asymmetric Unit ◽  
Compound C ◽  
Dimensional Network

In the asymmetric unit of the title compound, C13H13N3O3, the 2-(2-methoxphenyl)ethenyl unit is connected to the methyl-nitroimidazole 1-methyl-4-nitro-1H-imidazole moiety. The molecule is quasi-planar and the planes of the two rings form a dihedral angle of 0.92 (11)°. The crystal packing can be described as layers parallel to the (011) plane, stabilized by intermolecular C—H...O hydrogen bonding, resulting in the formation of an infinite three-dimensional network linking these layers. Strong π–π stacking interactions are observed,viz.benzene–benzene, imidazole–imidazole and benzene–imidazole rings, with centroid–centroid distances of 3.528 (2), 3.457 (2) and 3.544 (2) Å, respectively. Intensity statistics indicated twinning by non-merohedry, with refined weighs of the twin components of 0.3687:0.6313.

scholarly journals Crystal structure of a third polymorph of tris(acetylacetonato-κ2O,O′)iron(III)

2015 ◽  
Vol 71 (12) ◽  
pp. m228-m229 ◽  
Author(s):  
Tessa M. Baker ◽  
Kevin M. Howard ◽  
William W. Brennessel ◽  
Michael L. Neidig
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Intermolecular Interactions ◽  
Coordination Sphere ◽  
General Position ◽  
Title Complex ◽  
Asymmetric Unit ◽  
Mass Ratio ◽  
Monoclinic System ◽  
Two Component

In the structure of the title complex, [Fe(C5H7O2)3] or Fe(acac)3, the asymmetric unit contains one molecule in a general position. The coordination sphere of the FeIIIatom is that of a slightly distorted octahedron. The crystal under investigation was a two-component pseudo-merohedral twin in the monoclinic system with a β angle close to 90°. Twin law [100/0-10/00-1] reduced theR1 residual [I> 2σ(I)] from 0.0769 to 0.0312, and the mass ratio of twin components refined to 0.8913 (5):0.1087 (5). In the crystal, molecules are arranged in sheets normal to [001]vianon-classical C—H...O hydrogen bonding. No other significant intermolecular interactions are observed. The structure is a new polymorph of Fe(acac)3and is isotypic with one polymorph of its gallium analog.

scholarly journals Crystal structure of bis(3,5-dimethylpyridine-κN)bis(methanol-κO)bis(thiocyanato-κN)cobalt(II)

2016 ◽  
Vol 72 (12) ◽  
pp. 1824-1826 ◽  
Author(s):  
Stefan Suckert ◽  
Inke Jess ◽  
Christian Näther
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Title Complex ◽  
Asymmetric Unit ◽  
Complex Molecules ◽  
Direction Parallel ◽  
Thiocyanate Ligand ◽  
Discrete Complex

The asymmetric unit of the title complex, [Co(NCS)2(C7H9N)2(CH3OH)2], comprises of one CoIIcation located on a centre of inversion, one thiocyanate ligand, one methanol ligand and one 3,5-dimethylpyridine ligand. The CoIIcation is octahedrally coordinated by two terminal N-bonding thiocyanate anions, two methanol molecules and two 3,5-dimethylpyridine ligands into a discrete complex. The complex molecules are linked by intermolecular O—H...S hydrogen bonding into chains that elongate in the direction parallel to thebaxis.

scholarly journals [1,2-Bis(diisopropylphosphanyl)ethane-κ2 P,P′](2-fluoro-N-{[(2-fluorophenyl)azanidyl]carbonyl}anilinido-κ2 N,N′)nickel(II)

IUCrData ◽  
2020 ◽  
Vol 5 (5) ◽  
Author(s):  
Marcos Flores-Alamo ◽  
Francisco J. Perez-Ortiz ◽  
Alma Arevalo ◽  
Juventino J. Garcia
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Title Compound ◽  
Title Complex ◽  
Coordination Environment ◽  
Hydrogen Bonding Interactions ◽  
Square Planar ◽  
Derivatives Of

The molecular structure of the title complex, [Ni(C13H8F2N2O)(C14H32P2)] or Ni(oFPU)(dippe), where oFPU is the dianion of bis(2-fluorophenyl)urea and dippe is 1,2-bis(di-isopropylphosphino)ethane, comprises an NiII atom with a distorted square-planar coordination environment (geometry index τ4 = 0.195). One of the fluorophenyl rings of the oFPU ligand is disordered over two sets of sites in an 0.832 (7):0.168 (7) ratio. The crystal structure displays C—H...O and C—H...F hydrogen-bonding interactions, leading to chains with R 2 2(12) motifs extending parallel to [100]. The title compound might be of interest with respect to the production of urea and carbamate derivatives of nickel(II).

scholarly journals Crystal structure of Pb3(IO4(OH)2)2

2014 ◽  
Vol 70 (7) ◽  
pp. 14-17 ◽  
Author(s):  
Matthias Weil
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Title Compound ◽  
Crystal Packing ◽  
Asymmetric Unit ◽  
Framework Structure ◽  
Hydrogen Bonding Interactions ◽  
Medium Strength

The structure of the title compound, trilead(II) bis[dihydroxidotetraoxidoiodate(VII)], was determined from a crystal twinned by non-merohedry with two twin domains present [twin fraction 0.73 (1):0.27 (1)]. It contains three Pb2+cations and two IO4(OH)23−anions in the asymmetric unit. Each of the Pb2+cations is surrounded by eight O atoms (cut-off value = 3.1 Å) in the form of a distorted polyhedron. The octahedral IO4(OH)23−anions are arranged in rows extending parallel to [021], forming a distorted hexagonal rod packing. The cations and anions are linked into a framework structure. Although H-atom positions could not be located, O...O distances suggest medium-strength hydrogen-bonding interactions between the IO4(OH)2octahedra, further consolidating the crystal packing.

scholarly journals Crystal structure of hydrazine iron(III) phosphate, the first transition metal phosphate containing hydrazine

2015 ◽  
Vol 71 (12) ◽  
pp. 1436-1438 ◽  
Author(s):  
Renald David
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Transition Metal ◽  
Title Compound ◽  
Rotation Axis ◽  
Three Dimensional ◽  
Metal Phosphate ◽  
Asymmetric Unit ◽  
Hydrothermal Conditions

The title compound, poly[(μ2-hydrazine)(μ4-phosphato)iron(III)], [Fe(PO4)(N2H4)]n, was prepared under hydrothermal conditions. Its asymmetric unit contains one FeIIIatom located on an inversion centre, one P atom located on a twofold rotation axis, and two O, one N and two H atoms located on general positions. The FeIIIatom is bound to four O atoms of symmetry-related PO4tetrahedra and to two N atoms of two symmetry-related hydrazine ligands, resulting in a slightly distorted FeO4N2octahedron. The crystal structure consists of a three-dimensional hydrazine/iron phoshate framework whereby each PO4tetrahedron bridges four FeIIIatoms and each hydrazine ligand bridges two FeIIIatoms. The H atoms of the hydrazine ligands are also involved in moderate N—H...O hydrogen bonding with phosphate O atoms. The crystal structure is isotypic with the sulfates [Co(SO4)(N2H4)] and [Mn(SO4)(N2H4)].

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