Chlorine content and crystal chemistry of dellaite from the Birkhin gabbro massif, Eastern Siberia, Russia

2011 ◽  
Vol 75 (2) ◽  
pp. 379-394 ◽  
Author(s):  
T. Armbruster ◽  
B. Lazic ◽  
F. Gfeller ◽  
E. V. Galuskin ◽  
I. O. Galuskina ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Raman Spectroscopy ◽  
Chemical Composition ◽  
Hydrogen Bonds ◽  
Low Frequency ◽  
Structural Data ◽  
Eastern Siberia ◽  
X Ray ◽  
Cell Dimensions ◽  
Modular Structures

AbstractDellaite crystals of close to end-member composition, Ca6(Si2O7)(SiO4)(OH)2, and with ∼1.5 wt.% Cl. yielding Ca6(Si2O7)(SiO4)(OH)1.75Cl0.25 have been found in skarns within the gabbroid rocks of the Birkhin complex (Eastern Siberia, Russia). The greatest Cl content analysed in a dellaite domain in this skarn is 5.2 wt.% Cl corresponding to 0.8 Cl p.f.u. Dellaite occurs in altered merwmite-larnite-bredigite-gehlenite skarns and also in calcio-olivine skarns with residual larnite. The crystal structures of Cl-free and Cl-bearing (∼1.5 wt.% Cl) dellaite have been refined, including hydrogen positions, from single-crystal X-ray data to R1 = 3.7 and 3.8%, respectively. In addition, both dellaite varieties were studied by Raman spectroscopy indicating stronger hydrogen bonds for the Cl-bearing sample, which agrees with the structural data. Cl is strongly selective and enriches at one (O6) of the two OH positions allowing for the formation of a stronger hydrogen bond O8—H8…C16 compared to O8—H8…O6. Raman spectra of the domain with ∼0.8 Cl p.f.u. confirm the general enhancement of a low-frequency band in the OH range suggesting the dominance of the O—H…Cl hydrogen bond systems.Dellaite and killalaite, Ca3.2(H0.6Si2O7)(OH), have related modular structures, differentiated only by the Si2O7 units in killalaite and alternating Si2O7 and SiO4 units in dellaite. The similarity in cell dimensions and chemical composition suggests that trabzonite, Ca4Si3Oi0-2H2O, with Si3Oi0 trimers also belongs to the same family of structures.

scholarly journals (3-Ammonio-2,2-dimethyl-propyl)carbamate Dihydrate

Molbank ◽  
10.3390/m1015 ◽  
2018 ◽  
Vol 2018 (3) ◽  
pp. M1015
Author(s):  
Jaqueline Heimgert ◽  
Dennis Neumann ◽  
Guido Reiss
Keyword(s):  
Hydrogen Bond ◽  
Raman Spectroscopy ◽  
Acetic Acid ◽  
Hydrogen Bonds ◽  
Chain Structure ◽  
X Ray Diffraction ◽  
Intermolecular Hydrogen Bonds ◽  
X Ray ◽  
Title Molecule ◽  
Intramolecular Hydrogen

(3-Ammonio-2,2-dimethylpropyl)carbamate dihydrate was synthesised. The title compound was characterised by single crystal X-ray diffraction and IR-/Raman-spectroscopy. It has been demonstrated that a mixture of dilute acetic acid and 2,2-dimethyl-1,3-diaminopropane is able to capture CO2 spontaneously from the atmosphere. An intramolecular hydrogen bond stabilises the conformation of the ylide-type title molecule. Intermolecular hydrogen bonds between all moieties connect them to a strand-type chain structure.

Configurational and conformational studies on condensation products of biogenic amines with 2,5-anhydro-D-mannose

1985 ◽  
Vol 63 (11) ◽  
pp. 2915-2921 ◽  
Author(s):  
Ian M. Piper ◽  
David B. MacLean ◽  
Romolo Faggiani ◽  
Colin J. L. Lock ◽  
Walter A. Szarek
Keyword(s):  
Hydrogen Bond ◽  
Intermolecular Hydrogen Bond ◽  
Direct Methods ◽  
Conformational Studies ◽  
X Ray ◽  
X Ray Crystallography ◽  
H Nmr ◽  
Twist Conformation ◽  
Cell Dimensions ◽  
Internal Hydrogen Bond

The products of a Pictet–Spengler condensation of tryptamine and of histamine with 2,5-anhydro-D-mannose have been studied by X-ray crystallography to establish their absolute configuration. 1(S)-(α-D-Arabinofuranosyl)-1,2,3,4-tetrahydro-β-carboline (1), C16H20N20O4, is monoclinic, P21 (No. 4), with cell dimensions a = 13.091(4), b = 5.365(1), c = 11.323(3) Å, β = 115.78(2)°, and Z = 2. 4-(α-D-Arabinofuranosyl)imidazo[4,5-c]-4,5,6,7-tetrahydropyridine (3), C11H17N3O4, is orthorhombic, P212121 (No. 19), with cell dimensions a = 8.118(2), b = 13.715(4), c = 10.963(3) Å, and Z = 4. The structures were determined by direct methods and refined to R1 = 0.0514, R2 = 0.0642 for 3210 reflections in the case of 1, and to R1 = 0.0312, R2 = 0.0335 for 1569 reflections in the case of 3. Bond lengths and angles within both molecules are normal and agree well with those observed in related structures. In 3 the base and sugar adopt a syn arrangement, which is maintained by an internal hydrogen bond between O(2′) and N(3). The sugar adopts a normal 2T3 twist conformation. The sugar has the opposite anti arrangement in the β-carboline 1 and the conformation of the sugar is unusual; it is close to an envelope conformation with O(4′) being the atom out of the plane. This conformation is caused by a strong intermolecular hydrogen bond from O(5′) in a symmetry-related molecule to O(4′). Both compounds are held together in the crystal by extensive hydrogen-bonding networks. The conformations of the compounds in solution have been investigated by 1H nmr spectroscopy, and the results obtained were compared with those obtained by X-ray crystallography for 1 and 3.

Synthesis and Structural Characterisation of New Bifunctional o-Hydroxyacetophenones – Potential Linker Molecules for Coordinative Framework Construction

2013 ◽  
Vol 68 (3) ◽  
pp. 214-222 ◽  
Author(s):  
Jörg Hübscher ◽  
Michael Günthel ◽  
Robert Rosin ◽  
Wilhelm Seichter ◽  
Florian Mertens ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
X Ray ◽  
Structural Characterisation ◽  
Crystallographic Study ◽  
Copper Coordination ◽  
Resonance Assisted Hydrogen Bond ◽  
Intramolecular Hydrogen ◽  
Fitting In ◽  
Linker Molecules

Two new linker-type molecules 1a and 1b composed of o-hydroxyacetophenone coordinative groups attached to linear ethynylene or 1,4-phenylenediethynylene spacer units have been synthesised and structurally characterised. An X-ray crystallographic study for both compounds has shown structures with strong intramolecular hydrogen bonds fitting in the model of ‘Intramolecular Resonance Assisted Hydrogen Bond (IRHAB)’. Initial coordination experiments with Cu(II) were performed and the resulting materials characterised by PXRD. The similarity of the copper coordination between these compounds and copper(II) acetylacetonate complexes was demonstrated by XPS measurements. Based on the evidence of these studies, and on elemental analysis, the formation of the corresponding coordination polymers comprising Cu(II) and the linkers has been proposed

Crystal Structures of Seven Terephthaldiamide Derivatives

2002 ◽  
Vol 57 (8) ◽  
pp. 914-921 ◽  
Author(s):  
P. G. Jones ◽  
J. Ossowski ◽  
P. Kus
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Crystal Structures ◽  
Layer Structure ◽  
Inversion Symmetry ◽  
Asymmetric Unit ◽  
X Ray ◽  
Layer Structures ◽  
Structure Determinations ◽  
Independent Molecules

N,N′-Dibutyl-terephthaldiamide (1), N,N′-dihexyl-terephthaldiamide (2), N,N′-di(tert-butyl)- terephthaldiamide (3), N,N,N′,N′-tetrabutyl-terephthaldiamide (4), 1,1′-terephthaloylbis- pyrrolidine (5), 1,1′-terephthaloyl-bis-piperidine (6), and 4,4′-terephthaloyl-bis-morpholine (7) have been synthesised and physicochemically characterised. The X-ray structure determinations reveal imposed inversion symmetry for compounds 1-6; compound 3 has two independent molecules with inversion symmetry in the asymmetric unit. Compounds 1-3 form classical hydrogen bonds of the type N-H···O=C, leading to a ribbon-like arrangement of molecules (1 and 2) or a layer structure (3). Compound 3 also displays a very short C-H···O interaction, a type of hydrogen bond that is also observed in compounds 4-7, which lack classical donors; thereby compounds 4-6 form layer structures and 7 a complex threedimensional network.

scholarly journals X-ray Crystallographic Study of Ranaconitine

2011 ◽  
Vol 6 (11) ◽  
pp. 1934578X1100601
Author(s):  
Yang Li ◽  
Jun-Hui Zhou ◽  
Gui-Jun Han ◽  
Min-Juan Wang ◽  
Wen-Ji Sun ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Diffraction Analysis ◽  
Critical Role ◽  
X Ray Diffraction ◽  
Monoclinic System ◽  
X Ray ◽  
Crystallographic Study ◽  
Cell Dimensions ◽  
Unit Cell Dimensions

The crystal structure of natural diterpenoid alkaloid ranaconitine isolated from Aconitum sinomontanum Nakai has been determined by single crystal X-ray diffraction analysis. The crystal presents a monoclinic system, space group C2 with Z = 4, unit cell dimensions a = 30.972(19) Å, b = 7.688(5) Å, and c = 19.632(12) Å. Moreover, the intermolecular O–H···O hydrogen bonds and weak π-π interactions play a critical role in expanding the dimensionality.

scholarly journals 1-[N-Methyl-N-(Phenyl)amino]-3- (4-Methylphenyl)Thiourea

Molbank ◽  
10.3390/m1052 ◽  
2019 ◽  
Vol 2019 (1) ◽  
pp. M1052 ◽  
Author(s):  
Chien Yeo ◽  
Edward Tiekink
Keyword(s):  
Hydrogen Bond ◽  
Solid State ◽  
Hydrogen Bonds ◽  
Single Crystal ◽  
Elemental Analysis ◽  
Title Compound ◽  
Molecular Conformation ◽  
Phenyl Hydrazine ◽  
X Ray ◽  
X Ray Crystallography

The title compound, 1-[N-methyl-N-(phenyl)amino]-3-(4-methylphenyl)thiourea (1), was synthesized by the reaction of 1-methyl-1-phenyl hydrazine and 4-tolyl isothiocyanate, and was characterized by spectroscopy (1H and 13C{1H} NMR, IR, and UV), elemental analysis as well as by single crystal X-ray crystallography. In the solid state, the molecule exists as the thioamide tautomer and features an anti-disposition of the thioamide–N–H atoms; an intramolecular N–H⋯N hydrogen bond is noted. The molecular conformation resembles that of the letter L. In the molecular packing, thioamide-N1–H⋯S1(thione) hydrogen bonds lead to centrosymmetric eight-membered {⋯HNCS}2 synthons. The dimers are assembled into a supramolecular layer in the bc-plane by phenyl- and methyl-C–H⋯π(phenyl) interactions.

Studies on the Nature and Strength of Pt . . .H(-N) Interactions. The Crystal Structures of Chloro[N-(2-aminoethyl)-N-(2-ammonioethyl)ethane-1,2-diamine]platinum(II) Chloride and Dichloro[4,7-diaza-1-azoniacyclononane]platinum(II) Tetrachlor

2000 ◽  
Vol 53 (6) ◽  
pp. 451 ◽  
Author(s):  
Murray S. Davies ◽  
Ronald R. Fenton ◽  
Fazlul Huq ◽  
Edwina C. H. Ling ◽  
Trevor W. Hambley
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Molecular Mechanics ◽  
Metal Ion ◽  
Monoclinic Space Group ◽  
Space Group ◽  
X Ray ◽  
Protonated Amine ◽  
Protonated Amines ◽  
Close Contacts

Two complexes, namely, chloro[N-(2-aminoethyl)-N-(2-ammonioethyl)ethane-1,2-diamine]platinum(II) chloride {[PtCl(tren+H)]Cl2} and dichloro[4,7-diaza-1-azoniacyclononane]platinum(II) tetrachloroplatinate(II)–water (1/2) {[PtCl2(tacn+H)]2[PtCl4]·2H2O}, have been prepared and structurally characterized by single-crystal X-ray diffractometry as part of a study of the nature and strength of Pt···H(–N) interactions. Crystals of [PtCl(tren+H)]Cl2 are monoclinic, space group P21/c, a 8.293(2), b 14.396(6), c 11.305(3) Å, β 107.34(2)º, Z 4, and the structure has been refined to a residual of 0.042 based on 1631 reflections. Crystals of [PtCl2(tacn+H)]2[PtCl4]·2H2O are monoclinic, space group P21/a, a 12.834(4), b 8.206(4), c 13.116(8) Å, β 93.01(4)˚, Z 2, and the structure has been refined to a residual of 0.035 based on 1974 reflections. In [PtCl(tren+H)]2+, the protonated amine forms hydrogen bonds with chloride anions and no close contacts with the metal ion. In [PtCl2(tacn+H)]+, a short intramolecular contact is observed between the metal and the protonated amine and the results of molecular mechanics modelling are consistent with there being a Pt···H hydrogen bond. Molecular mechanics modelling of [PtCl(tren+H)]2+ and [PtCl2(dien+H)]+ shows that the protonated amines could readily form close contacts with the metal. It is concluded that there is evidence for the formation of Pt···H(–N) hydrogen bonds but these bonds are very weak, being similar or lower in energy than Cl···H(–NPt) hydrogen bonds.

scholarly journals Engineering short, strong hydrogen bonds in urea di-carboxylic acid complexes

CrystEngComm ◽  
2014 ◽  
Vol 16 (35) ◽  
pp. 8177-8184 ◽  
Author(s):  
Andrew O. F. Jones ◽  
Charlotte K. Leech ◽  
Garry J. McIntyre ◽  
Chick C. Wilson ◽  
Lynne H. Thomas
Keyword(s):  
Hydrogen Bond ◽  
Carboxylic Acid ◽  
Hydrogen Bonds ◽  
Neutron Diffraction ◽  
Structural Changes ◽  
Acid Amide ◽  
Molecular Complexes ◽  
Temperature Dependent ◽  
X Ray ◽  
Methyl Substitution

The persistence of the acid⋯amide heterodimer and the effect of methyl substitution on the short strong O–H⋯O hydrogen bond is investigated in urea and methylurea di-carboxylic acid molecular complexes. Temperature dependent structural changes are also reported utilising X-ray and neutron diffraction in tandem.

The determination of composition and thermal history of plagioclase by the X-ray powder method

1955 ◽  
Vol 30 (229) ◽  
pp. 648-656 ◽  
Author(s):  
J. Goodyear ◽  
W. J. Duffin
Keyword(s):  
Chemical Composition ◽  
Low Temperature ◽  
Similar Composition ◽  
X Ray ◽  
Naturally Occurring ◽  
Cell Dimensions ◽  
History Of ◽  
Unit Cell Dimensions ◽  
Ray Patterns

In a recent paper (hereafter referred to as GD) Goodyear and Dufiln (1954) described X-ray powder data for a number of synthetic and chemically analysed plagioclases of composition An0Abl00-Anl00Ab0. Important aspects of this work were a correlation of the X-ray patterns with chemical composition, and a distinction between the pattern of a naturally occurring material of low-temperature origin and that of a synthetic of similar composition. The investigation showed quite clearly that the unit-cell dimensions of a synthetic plagioelase depend but little on composition from An0Abl00 to An70Ab30, whilst they differ from those of the low-temperature modification greatly for albite, to a lessening degree as the composition approaches An70Ab30, and practically not at all in the range An70Ab30-Anl00Ab0.

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