Hydrogen bond network of the layered phosphates γ-Zr(H2PO4)(PO4)⋅2H2O and γ-Hf(H2PO4)(PO4)⋅2H2O determined by neutron powder diffraction

2001 ◽  
Vol 216 (6) ◽  
Author(s):  
M.A. Salvadó ◽  
P. Pertierra ◽  
S. García-Granda ◽  
L. M. Barcina ◽  
R. Llavona ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Atom ◽  
Powder Diffraction ◽  
Neutron Powder Diffraction ◽  
Hydrogen Bond Network ◽  
Bond Network ◽  
Layered Phosphates

AbstractThe hydrogen atom positions of the layered phosphates Zr(PO

Thermal expansion of deuterated monoclinic natrojarosite; a combined neutron–synchrotron powder diffraction study

2017 ◽  
Vol 50 (2) ◽  
pp. 340-348
Author(s):  
Helen E. A. Brand ◽  
Nicola V. Y. Scarlett ◽  
Kevin S. Knight
Keyword(s):  
Hydrogen Bond ◽  
Thermal Expansion ◽  
Neutron Diffraction ◽  
Powder Diffraction ◽  
Unit Cell Volume ◽  
Ambient Pressure ◽  
Hydrogen Bond Network ◽  
X Ray ◽  
Synchrotron Powder Diffraction ◽  
Bond Network

A combination of time-of-flight neutron diffraction and synchrotron X-ray powder diffraction has been used to investigate the thermal expansion of a synthetic deuterated natrojarosite from 80 to 440 K under ambient-pressure conditions. The variation in unit-cell volume for monoclinic jarosite over this temperature range can be well represented by an Einstein expression of the form V = 515.308 (5) + 8.5 (4)/{exp[319 (4)/T] − 1}. Analysis of the behaviour of the polyhedra and hydrogen-bond network suggests that the strength of the hydrogen bonds connected to the sulfate tetrahedra is instrumental in determining the expansion of the structure, which manifests primarily in the c-axis direction.

X-ray powder diffraction analysis of a new magnesium chromate hydrate, MgCrO4·11H2O

2012 ◽  
Vol 27 (1) ◽  
pp. 8-11 ◽  
Author(s):  
A. Dominic Fortes ◽  
Ian G. Wood
Keyword(s):  
Hydrogen Bond ◽  
Diffraction Analysis ◽  
Powder Diffraction ◽  
Unit Cell ◽  
Hydrogen Bond Network ◽  
Unit Cell Parameters ◽  
X Ray ◽  
Cell Parameters ◽  
Bond Network ◽  
The Difference

A new hydrate of magnesium chromate is synthesized by quenching aqueous solutions of MgCrO4 in liquid nitrogen. MgCrO4·11H2O is isostructural with the rare mineral meridianiite (MgSO4·11H2O) being triclinic, $P{\bar 1}$, Z = 2, with unit-cell parameters a = 6.811 33(8) Å, b = 6.958 39(9) Å, c = 17.3850(2) Å, α = 87.920(1)°, β = 89.480(1)°, γ = 62.772(1)°, and V = 732.17(1) Å3 at −15 °C. The difference in unit-cell parameters between SO4- and CrO4-bearing species is only partially accounted for by the difference in S–O and Cr–O bond lengths; the remainder of the difference (over 90% in the cell volume) is attributed to weakening of the interpolyhedral hydrogen-bond network.

Halides of Macrocyclic Silver(II) Complexes: Crystal Structures with Hydrogen Bond Network and Reaction Kinetics of the Decomposition

2021 ◽  
pp. 120431
Author(s):  
Akinori Honda ◽  
Shunta Kakihara ◽  
Shuhei Ichimura ◽  
Kazuaki Tomono ◽  
Mina Matsushita ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Reaction Kinetics ◽  
Crystal Structures ◽  
Hydrogen Bond Network ◽  
Bond Network ◽  
Kinetics Of

Crystal structure of tamsulosin hydrochloride, C20H29N2O5SCl

2021 ◽  
pp. 1-7
Author(s):  
Nilan V. Patel ◽  
Joseph T. Golab ◽  
James A. Kaduk ◽  
Amy M. Gindhart ◽  
Thomas N. Blanton
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Atom ◽  
Powder Diffraction ◽  
Density Functional ◽  
Carbon Chain ◽  
Strong Hydrogen Bond ◽  
Powder Diffraction File ◽  
Ether Oxygen ◽  
Sulfonamide Group

The crystal structure of tamsulosin hydrochloride has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional techniques. Tamsulosin hydrochloride crystallizes in space group P21 (#4) with a = 7.62988(2), b = 9.27652(2), c = 31.84996(12) Å, β = 93.2221(2)°, V = 2250.734(7) Å3, and Z = 4. In the crystal structure, two arene rings are connected by a carbon chain oriented roughly parallel to the c-axis. The crystal structure is characterized by two slabs of tamsulosin hydrochloride molecules perpendicular to the c-axis. As expected, each of the hydrogens on the protonated nitrogen atoms makes a strong hydrogen bond to one of the chloride anions. The result is to link the cations and anions into columns along the b-axis. One hydrogen atom of each sulfonamide group also makes a hydrogen bond to a chloride anion. The other hydrogen atom of each sulfonamide group forms bifurcated hydrogen bonds to two ether oxygen atoms. The powder pattern is included in the Powder Diffraction File™ as entry 00-065-1415.

scholarly journals Hydrogen‐Bond Network Determines the Early Photoisomerization of Cph1 and AnPixJ Phytochromes

2021 ◽  
Author(s):  
Xiang-Yang Liu ◽  
Teng-Shuo Zhang ◽  
Qiu Fang ◽  
Wei-Hai Fang ◽  
Leticia González ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bond Network ◽  
Bond Network

Supramolecular assembling using synthons with NH—CO(S)—CS—NH and NH—CO—CO—NH functionalities: crystal structures of (S,S)-N,N′-monothiooxalyldileucine methyl ester and its dithio analogue

2004 ◽  
Vol 60 (1) ◽  
pp. 90-96 ◽  
Author(s):  
Biserka Kojić-Prodić ◽  
Berislav Perić ◽  
Zoran Štefanić ◽  
Anton Meden ◽  
Janja Makarević ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Methyl Ester ◽  
Crystal Structures ◽  
Hydrogen Bond Network ◽  
Asymmetric Unit ◽  
Orthorhombic Space Group ◽  
Space Group ◽  
Bond Network ◽  
Bonding Systems

To compare the structural properties of oxalamide and thiooxalamide groups in the formation of hydrogen bonds suitable for supramolecular assemblies a series of retropeptides was studied. Some of them, having oxalamide bridges, are gelators of organic solvents and water. However, retropeptides with oxygen replaced by the sp 2 sulfur have not exhibited such properties. The crystal structures of the two title compounds are homostructural, i.e. they have similar packing arrangements. The monothio compound crystallizes in the orthorhombic space group P212121 with two molecules in the asymmetric unit arranged in a hydrogen-bond network with an approximate 41 axis along the crystallographic b axis. However, the dithio and dioxo analogues crystallize in the tetragonal space group P41 with similar packing patterns and hydrogen-bonding systems arranged in agreement with a crystallographic 41 axis. Thus, these two analogues are isostructural having closely related hydrogen-bonding patterns in spite of the different size and polarity of oxygen and sulfur which serve as the proton acceptors.

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