The first determination of the energy difference between solid-state conformers by x-ray diffraction. 1. The crystal structure of the pseudo-Jahn-Teller complex (nitrito)bis(2,2'-bipyridyl)copper(II) nitrate at 20, 100, 165 and 296 K and of its isostructural zinc(II) analog at 295 K. 2. The possibility of using x-ray diffraction to characterize adiabatic potential energy surfaces and relative ligand strengths

1987 ◽  
Vol 109 (7) ◽  
pp. 1947-1958 ◽  
Author(s):  
Charles J. Simmons ◽  
Brian J. Hathaway ◽  
Kitti Amornjarusiri ◽  
Bernard D. Santarsiero ◽  
Abraham Clearfield
Keyword(s):  
Crystal Structure ◽  
Solid State ◽  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Energy Difference ◽  
X Ray Diffraction ◽  
X Ray ◽  
Jahn Teller ◽  
Energy Surfaces

Determination of Crystal Structure of Cd3(BO3)2 by Powder X-Ray Diffraction

1991 ◽  
Vol 6 (1) ◽  
pp. 28-30 ◽  
Author(s):  
Y. Laureiro ◽  
M.L. Veiga ◽  
M.L. López ◽  
S. García-Martín ◽  
A. Jerez ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Solid State ◽  
Low Temperatures ◽  
Rietveld Analysis ◽  
Powder Diffraction Data ◽  
X Ray Diffraction ◽  
Orthorhombic System ◽  
X Ray ◽  
Cell Parameters

AbstractCd3(BO3)2 was prepared by a solid state reaction between B(OH)3 and Cd(OH)2 at low temperatures ranging between 523° and 623° and at a pressure of 10−4 – 10−5 Hg mm. The crystal structure has been refined by Rietveld analysis of X-ray powder diffraction data. The compound crystallizes in the orthorhombic system, space group Pnnm, Z = 2, with cell parameters of a = 5.967(5) Å, b = 4.78 (0) Å and c = 9.009(5) Å.

scholarly journals Formation and structure of the first metal complexes comprising amidinoguanidinate ligands

2016 ◽  
Vol 72 (11) ◽  
pp. 1526-1531 ◽  
Author(s):  
Farid M. Sroor ◽  
Phil Liebing ◽  
Cristian G. Hrib ◽  
Daniel Gräsing ◽  
Liane Hilfert ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Solid State ◽  
Metal Complexes ◽  
Solid State Reaction ◽  
The Novel ◽  
X Ray Diffraction ◽  
Reaction Conditions ◽  
X Ray

The first metal complexes comprising amidinoguanidinate ligands have been prepared and structurally characterized, namely bis[μ-N,N′,N′′,N′′′-tetraisopropyl-1-(1-butylamidinato)guanidinato-κ3N1,N2:N2]bis[(tetrahydrofuran)lithium], [Li2(C18H37N4)2(C4H8O)2], (2), and [bis(tetrahydrofuran)lithium]-di-μ-chlorido-{(N,N′-dicyclohexyl-1-butylamidinato-κ2N1,N2)[N,N′,N′′,N′′′-tetracyclohexyl-1-(1-butylamidinato)guanidinato-κ2N1,N2]holmate(III)}, [HoLiCl2(C4H8O)2(C17H31N2)(C30H53N4)], (3). The novel lithium amidinoguanidinate precursors Li[nBuC(=NR)(NR)C(NR)2] [1:R= Cy (cyclohexyl),2:R=iPr) were obtained by treatment ofN,N′-diorganocarbodiimides,R—N=C=N—R(R=iPr, Cy), with 0.5 equivalents ofn-butyllithium under well-defined reaction conditions. An X-ray diffraction study of2revealed a ladder-type dimeric structure in the solid state. Reaction of anhydrous holmium(III) chloride within situ-prepared2afforded the unexpected holmium `ate' complex [nBuC(=NCy)(NCy)C(NCy)2]Ho[nBuC(NCy)2](μ-Cl)2Li(THF)2(3) in 71% yield. An X-ray crystal structure determination of3showed that this complex contains both an amidinate ligand and the new amidinoguanidinate ligand.

A Coordination Polymer of Bis-[2-(dimethylamino)ethanolato]dimethylsilane with a Lithium Chloride Dimer

2009 ◽  
Vol 64 (3) ◽  
pp. 343-346
Author(s):  
Michael Hagemann ◽  
Tania Pape ◽  
Norbert W. Mitzel
Keyword(s):  
Crystal Structure ◽  
Solid State ◽  
Nmr Spectroscopy ◽  
Coordination Polymer ◽  
Lithium Chloride ◽  
X Ray Diffraction ◽  
X Ray ◽  
Chloride Adduct

The reaction of lithium 2-(dimethylamino)ethanolate with Me2SiCl2 yielded a lithium chloride adduct of Me2Si- (OCH2CH2NMe2)2. Despite the application of an excess of Me2SiCl2, the formation of ClMe2SiOCH2CH2NMe2 was not observed. [Me2Si(OCH2CH2NMe2)2・Li2Cl2] was characterised by NMR spectroscopy and determination of its crystal structure by X-ray diffraction. In the solid state it forms endless chains consisting of Li2Cl2 rhombi, with the lithium atoms chelated by the O and N atom of one OCH2- CH2NMe2 substituent of Me2Si(OCH2CH2NMe2)2 units.

Crystal structure determination of the conformation of two bicyclo[3.3.1]nonan-ones

1985 ◽  
Vol 63 (6) ◽  
pp. 1166-1169 ◽  
Author(s):  
John F. Richardson ◽  
Ted S. Sorensen
Keyword(s):  
Crystal Structure ◽  
Direct Methods ◽  
Chair Conformation ◽  
Molecular Structures ◽  
Boat Conformation ◽  
X Ray Diffraction ◽  
Space Group ◽  
X Ray ◽  
Final Agreement

The molecular structures of exo-7-methylbicyclo[3.3.1]nonan-3-one, 3, and the endo-7-methyl isomer, 4, have been determined using X-ray-diffraction techniques. Compound 3 crystallizes in the space group [Formula: see text] with a = 15.115(1), c = 7.677(2) Å, and Z = 8 while 4 crystallizes in the space group P21 with a = 6.446(1), b = 7.831(1), c = 8.414(2) Å, β = 94.42(2)°, and Z = 2. The structures were solved by direct methods and refined to final agreement factors of R = 0.041 and R = 0.034 for 3 and 4 respectively. Compound 3 exists in a chair–chair conformation and there is no significant flattening of the chair rings. However, in 4, the non-ketone ring is forced into a boat conformation. These results are significant in interpreting what conformations may be present in the related sp2-hybridized carbocations.

A MOF based on a lead(II) 2-oxido-6-methylpyridine-4-carboxylate network

2020 ◽  
Vol 75 (4) ◽  
pp. 365-369
Author(s):  
Long Tang ◽  
Yu Pei Fu ◽  
Na Cui ◽  
Ji Jiang Wang ◽  
Xiang Yang Hou ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Solid State ◽  
Carboxylic Acid ◽  
Thermogravimetric Analysis ◽  
Metal Organic Framework ◽  
X Ray Diffraction ◽  
X Ray ◽  
Connected Node ◽  
Metal Organic ◽  
Solid State Fluorescence

AbstractA new metal-organic framework, [Pb(hmpcaH)2]n (1), has been hydrothermally synthesized from Pb(OAc)2 · 3H2O and 2-hydroxy-6-methylpyridine-4-carboxylic acid (hmpcaH2; 2), and characterized by IR spectroscopy, elemental and thermogravimetric analysis, and single-crystal X-ray diffraction. In complex 1, each hmpcaH− ligand represents a three-connected node to combine with the hexacoordinated Pb(II) ions, generating a 3D binodal (3,6)-connected ant network. The crystal structure of 2 was determined. The solid-state fluorescence properties of 1 and 2 were investigated.

scholarly journals Investigation of Solvatomorphism and Its Photophysical Implications for Archetypal Trinuclear Au3(1-Methylimidazolate)3

Molecules ◽  
2021 ◽  
Vol 26 (15) ◽  
pp. 4404
Author(s):  
Shengyang Guan ◽  
David C. Mayer ◽  
Christian Jandl ◽  
Sebastian J. Weishäupl ◽  
Angela Casini ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Solid State ◽  
Density Functional ◽  
Bulk Material ◽  
Variable Temperature ◽  
Active Phase ◽  
Solvent Free ◽  
X Ray Diffraction ◽  
X Ray ◽  
Aurophilic Interactions

A new solvatomorph of [Au3(1-Methylimidazolate)3] (Au3(MeIm)3)—the simplest congener of imidazolate-based Au(I) cyclic trinuclear complexes (CTCs)—has been identified and structurally characterized. Single-crystal X-ray diffraction revealed a dichloromethane solvate exhibiting remarkably short intermolecular Au⋯Au distances (3.2190(7) Å). This goes along with a dimer formation in the solid state, which is not observed in a previously reported solvent-free crystal structure. Hirshfeld analysis, in combination with density functional theory (DFT) calculations, indicates that the dimerization is generally driven by attractive aurophilic interactions, which are commonly associated with the luminescence properties of CTCs. Since Au3(MeIm)3 has previously been reported to be emissive in the solid-state, we conducted a thorough photophysical study combined with phase analysis by means of powder X-ray diffraction (PXRD), to correctly attribute the photophysically active phase of the bulk material. Interestingly, all investigated powder samples accessed via different preparation methods can be assigned to the pristine solvent-free crystal structure, showing no aurophilic interactions. Finally, the observed strong thermochromism of the solid-state material was investigated by means of variable-temperature PXRD, ruling out a significant phase transition being responsible for the drastic change of the emission properties (hypsochromic shift from 710 nm to 510 nm) when lowering the temperature down to 77 K.

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