The Structure Directing Effect of Hydrogen Bonding in the Novel Polymeric Thioantimonate Mn2(H2N(CH2)2NH2)2Sb2S5

2002 ◽  
Vol 57 (1) ◽  
pp. 1-7 ◽  
Author(s):  
Michael Schur ◽  
Wolfgang Bensch
Keyword(s):  
Hydrogen Bonding ◽  
Transition Metal ◽  
Title Compound ◽  
The Novel ◽  
Hydrogen Atoms ◽  
Structure Pattern ◽  
Secondary Building Units ◽  
Covalently Linked ◽  
Directing Effect ◽  
Solvothermal Conditions

A new transition metal thioantimonate(III) with composition Mn2(H2N(CH2)2NH2)Sb2S5 has been synthesised under solvothermal conditions. Two trigonal SbSb3 pyramids and two octahedrally coordinated Mn atoms are interconnected to form Mn2SbS4 heterocubanes as secondary building units (SBU’s). The SBU’s are covalently linked into linear infinite onedimensional rods. Long Sb-S bonds connect the rods to form layers. The two N atoms of the ethylenediamine molecule (en) are chelating one Mn(II) ion. The amino hydrogen atoms of the en ligand are engaged in hydrogen bonding which is responsible for the different structure pattern of the title compound compared to a previously reported series of Mn-amino-thioantimonates(III) with analogous stoichiometry built up from different amino ligands.

A hexaniobate expanded by six [Hg(cyclam)]2+ complexes via Hg–O bonds yields a positively charged polyoxoniobate cluster

2020 ◽  
Vol 75 (1-2) ◽  
pp. 233-237 ◽  
Author(s):  
Philipp Müscher-Polzin ◽  
Christian Näther ◽  
Wolfgang Bensch
Keyword(s):  
Hydrogen Bonding ◽  
Title Compound ◽  
Room Temperature ◽  
Bond Formation ◽  
Water Molecules ◽  
The Novel ◽  
Temperature Reaction ◽  
Crystal Water ◽  
Nitrate Anions ◽  
Positively Charged

AbstractThe room temperature reaction of Hg(NO3)2 · H2O, cyclam (cyclam = 1,4,8,11-tetraazacyclotetradecane) and K8{Nb6O19} · 16 H2O in a mixture of H2O and DMSO led to crystallization of the novel compound {[Hg(cyclam)]6Nb6O19}(NO3)4 · 14 H2O, which is the first mercury containing polyoxoniobate. The structure consists of a {Nb6O19}8− cluster core which is expanded by six [Hg(cyclam)]2+ complexes via Hg–μ2-O–Nb bond formation. The title compound contains a positively charged polyoxoniobate cluster. The crystal water molecules form small aggregates by O–H · · · O hydrogen bonding which are joined into larger aggregates by N–O · · · H–O hydrogen bonding integrating the nitrate anions.

scholarly journals Quinine dihydrochloride hemihydrate

IUCrData ◽  
2021 ◽  
Vol 6 (4) ◽  
Author(s):  
Grace I. Anderson ◽  
Sophia Bellia ◽  
Matthias Zeller ◽  
Patrick C. Hillesheim ◽  
Arsalan Mirjafari
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Double Bond ◽  
Long Range ◽  
Title Compound ◽  
Asymmetric Unit ◽  
Hydrogen Atoms ◽  
Non Covalent Interactions ◽  
Long Range Ordering ◽  
Covalent Interactions

Numerous non-covalent interactions link together discrete molecules in the crystal structure of the title compound, 2C20H26N2O2 2+·4Cl−·H2O {systematic name: 4-[(5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)(hydroxy)methyl]-6-methoxyquinolin-1-ium dichloride hemihydrate}. A combination of hydrogen bonding between acidic H atoms and the anions in the asymmetric unit forms a portion of the observed hydrogen-bonded network. π–π interactions between the aromatic portions of the cation appear to play a role in the formation of the long-range ordering. One ethylene double bond was found to be disordered. The disorder extends to the neighboring carbon and hydrogen atoms.

scholarly journals Crystal structure of 4-[(1R,2S,5R)-2-isopropyl-5-methylcyclohexyl] 2-methyl (2S,4S,5R)-1-[(2S,3R,5R)-5-methoxycarbonyl-2-(2-methylphenyl)pyrrolidine-3-carbonyl]-5-(2-methylphenyl)pyrrolidine-2,4-dicarboxylate

2019 ◽  
Vol 75 (5) ◽  
pp. 537-539
Author(s):  
Polina M. Ivantcova ◽  
Mikhail N. Sokolov ◽  
Konstantin V. Kudryavtsev ◽  
Andrei V. Churakov
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Hydrogen Atom ◽  
Title Compound ◽  
Carbonyl Oxygen ◽  
Hydrogen Atoms ◽  
Compound C ◽  
Methylene Groups ◽  
Adjacent Molecule ◽  
Amide Fragment

The title compound, C38H50N2O7, represents a chiral β-proline dipeptide. Corresponding stereogenic centres of constituting pyrrolidine units have opposite absolute configurations. The central amide fragment is planar within 0.1 Å and adopts a Z configuration along the N—CO bond. In the crystal, the hydrogen atoms of the methylene groups form several short intermolecular C—H...O contacts with the carbonyl oxygen atoms of an adjacent molecule. The only active amino hydrogen atom is not involved in hydrogen bonding.

scholarly journals 4-(Dimethylamino)benzohydrazide

IUCrData ◽  
2020 ◽  
Vol 5 (10) ◽  
Author(s):  
Steven P. Kelley ◽  
Valeri V. Mossine ◽  
Thomas P. Mawhinney
Keyword(s):  
Hydrogen Bonding ◽  
Dft Calculations ◽  
Title Compound ◽  
Lattice Energy ◽  
Monoclinic Space Group ◽  
Dispersion Forces ◽  
Hydrogen Atoms ◽  
Space Group ◽  
Hydrogen Bonding Pattern ◽  
Compound C

The title compound, C9H13N3O, crystallizes in the monoclinic space group C2/c and all non-hydrogen atoms are within 0.1 Å of the molecular mean plane. In the crystal, the hydrogen-bonding pattern results in [001] chains built up from fused R 2 2(6) and R 2 2(10) rings; the former consists of N—H...N bonds and the latter N—H...O bonds. Electrostatic and dispersion forces are major contributors to the lattice energy, which was estimated by DFT calculations to be −215.7 kJ mol−1.

scholarly journals Crystallographic and spectroscopic characterization of 5-chloropyridine-2,3-diamine

2017 ◽  
Vol 73 (8) ◽  
pp. 1213-1217
Author(s):  
Aron Sulovari ◽  
Joseph M. Tanski
Keyword(s):  
Hydrogen Bonding ◽  
Title Compound ◽  
Intramolecular Interaction ◽  
Spectroscopic Characterization ◽  
Intermolecular Hydrogen Bonding ◽  
Amino Groups ◽  
Hydrogen Atoms ◽  
Face To Face ◽  
Compound C

The two ortho-amino groups of the title compound, C5H6ClN3, twist out of the plane of the molecule to minimize intramolecular interaction between the amino hydrogen atoms. In the crystal, the amino groups and the pyridine N atom engage in intermolecular hydrogen bonding. The molecules pack into spiral hydrogen-bonded columns with offset face-to-face π-stacking.

scholarly journals The crystal structure of Cs2S2O3·H2O

2016 ◽  
Vol 71 (5) ◽  
pp. 579-584 ◽  
Author(s):  
Verena Winkler ◽  
Marc Schlosser ◽  
Arno Pfitzner
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Ir Spectroscopy ◽  
Alkali Metal ◽  
Title Compound ◽  
Structure Refinement ◽  
Free Water ◽  
Hydrogen Atoms ◽  
Bending Modes ◽  
Unit Cell Dimensions

AbstractA reinvestigation of the alkali metal thiosulfates has led to the new phase Cs2S2O3·H2O. At first cesium thiosulfate monohydrate was obtained as a byproduct of the synthesis of Cs4In2S5. Further investigations were carried out using the traditional synthesis reported by J. Meyer and H. Eggeling. Cs2S2O3·H2O crystallizes in transparent, colorless needles. The crystal structure of the title compound was determined by single crystal X-ray diffraction at room temperature: space group C2/m (No. 12), unit cell dimensions: a = 11.229(4), b = 5.851(2), c = 11.260(5) Å, β = 95.89(2)°, with Z = 4 and a cell volume of V = 735.9(5) Å3. The positions of all atoms including the hydrogen atoms were located in the structure refinement. Cs2S2O3·H2O is isotypic with Rb2S2O3·H2O. Isolated tetrahedra [S2O3]2− are coordinated by the alkali metal cations, and in addition they serve as acceptors for hydrogen bonding. For both Cs atoms the shortest distances are observed to oxygen atoms of the S2O32− anions whereas the terminating sulfur atom has its shortest contacts to the water hydrogen atoms. Thus, an extended hydrogen bonding network is formed. The title compound has also been characterized by IR spectroscopy. IR spectroscopy reveals the vibrational bands of the water molecules at 3385 cm−1. They show a red shift in the OH stretching and bending modes as compared to free water. This is due both to the S···H hydrogen bonding and to the coordination of H2O molecules to the cesium atoms.

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)].

Crystal structure of ammonium cis-Tetraamminedisulfitocobaltate(III) trihydrate (a redetermination)

1978 ◽  
Vol 31 (5) ◽  
pp. 999 ◽  
Author(s):  
CL Raston ◽  
AH White ◽  
JK Yandell
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Least Squares ◽  
Title Compound ◽  
Structural Data ◽  
Water Molecules ◽  
Hydrogen Atoms ◽  
Full Matrix ◽  
The Difference

The crystal structure of the title compound, NH4 [Co(NH3)4(SO3)2],3H2O, has been redetermined using diffractometer data at 295 K and refined by full-matrix least squares to a residual of 0.056 for 2068 'observed' reflections. Crystals are orthorhombic, P212121, a 10.978(4), b 17.552(7), c 6.828(3)Ǻ, Z 4. The redetermined structure provides accurate structural data for the cobalt environment; as well, it locates all hydrogen atoms and defines cations and water molecules un- ambiguously. Co-S are 2.224(2), 2.221(2) Ǻ. Co-N (trans to S) (1.993(6), 2.023(6) Ǻ) are longer than the mutually trans Co-N (1.970(7), 1.977(6) Ǻ); the difference in the former is a consequence of lattice hydrogen bonding.

A polyoxometalate-based metal–organic polyhedron constructed from a {V5O9Cl} building unit with rhombicuboctahedral geometry

2018 ◽  
Vol 74 (11) ◽  
pp. 1243-1247 ◽  
Author(s):  
Ya-Ru Gong ◽  
Zhong-Min Su ◽  
Xin-Long Wang
Keyword(s):  
Self Assembly ◽  
Title Compound ◽  
Outer Diameter ◽  
X Ray Diffraction ◽  
X Ray ◽  
Building Unit ◽  
Secondary Building Units ◽  
Metal Organic ◽  
The Subject ◽  
Solvothermal Conditions

The design and construction of metal–organic polyhedra has received much attention by chemists due to the intriguing diversity of architectures and topologies that can be achieved. There are several crucial factors which should be considered for the construction of metal–organic polyhedra, such as the starting materials, reaction time and temperature, solvent and suitable organic ligands. Recently, polyoxometalates (POMs), serving as secondary building units to construct POM-based metal–organic polyhedra, have been the subject of much interest. The title compound, dodecakis(dimethylammonium) octakis(μ-benzene-1,3,5-tricarboxylato)hexa-μ-chlorido-tetracosa-μ-oxido-triacontaoxidotriacontavanadium, (NH2Me2)12[(V5O9Cl)6(C9H3O6)8], was synthesized successfully by self-assembly of VOCl3 and benzene-1,3,5-tricarboxylic acid under solvothermal conditions. The title polyhedron has an rdo topology when the {V5O9Cl} building unit and the benzene-1,3,5-tricarboxylate (BTC3−) ligand were simplified into 4-connected and 3-connected vertices. Interestingly, when the {V5O9Cl} building unit and the BTC3− ligand are considered as quadrangular and triangular faces, the structure displays rhombicuboctahedral geometry with an outer diameter of 21.88 Å. The packing of the polyhedra produces a circular channel with a diameter of 8.2 Å. The title compound was characterized by single-crystal X-ray diffraction, elemental analysis, IR spectroscopy, thermogravimetric analysis and powder X-ray diffraction.

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