Vibrational Spectra and Crystal Structures of Tris- and Tetrakis(ethylenethiourea)copper(I) Systems

1994 ◽  
Vol 47 (1) ◽  
pp. 15 ◽  
Author(s):  
GA Bowmaker ◽  
C Pakawatchai ◽  
BW Skelton ◽  
P Thavornyutikarn ◽  
Y Wattanakanjana ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Room Temperature ◽  
Far Infrared ◽  
The Other ◽  
Infrared And Raman Spectra ◽  
Asymmetric Unit ◽  
Sulfate Ion ◽  
Threefold Axis ◽  
Space Group ◽  
Axial Bond

A room-temperature redetermination of the crystal structure of [Cu(SC(NHCH2)2)3]2 (SO4) has been carried out. The original determination, recorded in communication format in space group Ic , Z = 4, seemingly with the full formula as the asymmetric unit, is at variance with our findings which describe the structure in space group R3c, a 12.741(7), c 35.59(1) Ǻ (hexagonal setting), Z = 6, with one-third of each of two independent cations , each lying on a threefold axis, comprising the asymmetric unit. The sulfate ion also lies on a threefold axis in proximity to only one of the two cations , the S-O axial bond approaching the copper atom normal to the planar CuS3 array [Cu-S, O 2.269(2), 2.834(8)Ǻ]; in the other cation, unperturbed by any sulfate approach, Cu-S is appreciably shorter [2.246(2)Ǻ]. R was 0.029 for 905 'observed' reflections. A redetermination of the structure of tetrakis ( ethylenethiourea )copper(I) nitrate is also recorded; crystals are triclinic, Pī , a 13.211(2), b 11.2167(4), c 7.566(3) Ǻ, α 81.93(2), β 78.35(3), γ 87.22(1)°, Z = 2, R being 0.031 for 3861 independent 'observed' reflections. The copper environment is quasi-tetrahedral, Cu-S ranging between 2.3322(9) and 2.3658(12) Ǻ, and S-Cu-S 98.76(3)-117.83(3)°. The vibrational (far-infrared and Raman) spectra are recorded for these CuSn systems, and discussed and assigned in the light of the structural results.

Kristallstruktur und Schwingungsspektren des Di-Blei-Hexaselenohypodiphosphates Pb2P2Se6 / Crystal Structure and Vibrational Spectra of Pb2P2Se6

1984 ◽  
Vol 39 (4) ◽  
pp. 357-361 ◽  
Author(s):  
Robert Becker ◽  
Wolfgang Brockner ◽  
Herbert Schäfer
Keyword(s):  
Crystal Structure ◽  
Raman Spectra ◽  
Vibrational Spectra ◽  
Title Compound ◽  
Far Infrared ◽  
Infrared And Raman Spectra ◽  
Monoclinic System ◽  
Space Group ◽  
Lattice Constants

Pb2P2Se6 crystallizes in the monoclinic system, space group Pn (No. 13) with the lattice constantsa = 974.2 (4) pm. b = 766.2 (3) pm. c = 689.8 (3) pm, β=91.44(5)°.The title compound is isotypic to the homologous Pb2P2S6. In the structure there are discrete P2Se4-6 anions.Far infrared, infrared and Raman spectra of this compound have been recorded. The observed frequencies are assigned on the basis of P2Se4-6 units with C2h symmetry in the crystal. DTA-data have been determined and interpreted.

scholarly journals Crystal structure of strontium dinickel iron orthophosphate

2015 ◽  
Vol 71 (10) ◽  
pp. 1255-1258 ◽  
Author(s):  
Said Ouaatta ◽  
Abderrazzak Assani ◽  
Mohamed Saadi ◽  
Lahcen El Ammari
Keyword(s):  
Crystal Structure ◽  
Solid State ◽  
Solid State Reaction ◽  
Title Compound ◽  
Three Dimensional ◽  
The Other ◽  
Asymmetric Unit ◽  
Space Group ◽  
Edge Sharing Octahedra ◽  
Wyckoff Position

The title compound, SrNi2Fe(PO4)3, synthesized by solid-state reaction, crystallizes in an ordered variant of the α-CrPO4structure. In the asymmetric unit, two O atoms are in general positions, whereas all others atoms are in special positions of the space groupImma: the Sr cation and one P atom occupy the Wyckoff position 4e(mm2), Fe is on 4b(2/m), Ni and the other P atom are on 8g(2), one O atom is on 8h(m) and the other on 8i(m). The three-dimensional framework of the crystal structure is built up by [PO4] tetrahedra, [FeO6] octahedra and [Ni2O10] dimers of edge-sharing octahedra, linked through common corners or edges. This structure comprises two types of layers stacked alternately along the [100] direction. The first layer is formed by edge-sharing octahedra ([Ni2O10] dimer) linked to [PO4] tetrahedraviacommon edges while the second layer is built up from a strontium row followed by infinite chains of alternating [PO4] tetrahedra and FeO6octahedra sharing apices. The layers are held together through vertices of [PO4] tetrahedra and [FeO6] octahedra, leading to the appearance of two types of tunnels parallel to thea- andb-axis directions in which the Sr cations are located. Each Sr cation is surrounded by eight O atoms.

Kristallstruktur und Schwingungsspektren des Di-Blei-Hexathiohypodiphosphates Pb2P2S6 / Crystal Structure and Vibrational Spectra of Pb2P2S6

1983 ◽  
Vol 38 (8) ◽  
pp. 874-879 ◽  
Author(s):  
Robert Becker ◽  
Wolfgang Brockner ◽  
Herbert Schäfer
Keyword(s):  
Crystal Structure ◽  
Raman Spectra ◽  
Vibrational Spectra ◽  
Far Infrared ◽  
Infrared And Raman Spectra ◽  
Monoclinic Modification ◽  
Monoclinic System ◽  
Space Group ◽  
Lattice Constants

Abstract Pb2P2S6 crystallizes in the monoclinic system, space group Pn with the lattice constants a = 940.2(4) pm, b= 746.6(3) pm, c = 661.2(3) pm, β = 91.53(5)°. The compound is isotypic to the monoclinic modification II of Sn2P2S6 . In the structure there are discrete P2S4-6 -anions.Far infrared, infrared and Raman spectra of this compound have been recorded. The observed frequencies are assigned on the basis of P2S4-6 units with C2h symmetry in the crystal. DTA-data have been determined and interpreted.

scholarly journals Redetermination of 1,3,6,8-tetraazatricyclo[4.4.1.13,8]dodecane

2014 ◽  
Vol 70 (3) ◽  
pp. o266-o266 ◽  
Author(s):  
Augusto Rivera ◽  
Jaime Ríos-Motta ◽  
Michael Bolte
Keyword(s):  
Crystal Structure ◽  
Title Compound ◽  
Room Temperature ◽  
Van Der Waals ◽  
The Other ◽  
Site Symmetry ◽  
Asymmetric Unit ◽  
Temperature Study ◽  
Compound C ◽  
Van Der Waals Contacts

The structure of the title compound, C8H16N4, which consists of four fused seven-membered rings, has been redetermined at 173 K. This redetermination corrects the orientation of two H atoms, which were located at unrealistic positions in the original room-temperature study [Murray-Rust (1974).J. Chem. Soc. Perkin Trans. 2, pp. 1136–1141]. The complete molecule is generated by -42msymmetry, with one quarter of a molecule [one N atom (site symmetrym), two C atoms (one with site symmetrymand the other with site symmetry 2) and two H atoms] in the asymmetric unit. No directional interactions beyond van der Waals contacts are apparent in the crystal structure.

Kristallstruktur und Schwingungsspektren des Thalliumhexathiometadiphosphates Tl2P2S6 / Crystal Structure and Vibrational Spectra of Tl2P2S6

1983 ◽  
Vol 38 (12) ◽  
pp. 1575-1580 ◽  
Author(s):  
Claus Wibbelmann ◽  
Wolfgang Brockner ◽  
Brigitte Eisenmann ◽  
Herbert Schäfer
Keyword(s):  
Crystal Structure ◽  
Raman Spectra ◽  
Vibrational Spectra ◽  
Far Infrared ◽  
Infrared And Raman Spectra ◽  
Orthorhombic System ◽  
Space Group ◽  
Lattice Constants

Tl2P2S6 crystallizes in the orthorhombic system, space group Immm, Z = 2 with the lattice constantsa = 793.2(4) pm, b = 689.2(4) pm, c = 901.9(5) pm.In the structure there are discrete P2S62- -anions. The P2S62- -ion was found to be a hexa-thiometadiphosphate group where the two P atoms are linked by two S bridges.Far infrared, infrared and Raman spectra of this compound have been recorded. The observed frequencies are assigned on the basis of P2S62- units with D2h symmetry in analogy to the isoelectronic Al2Cl6

Atomanordnung und Strukturverfeinerung von Cancrinit

1965 ◽  
Vol 122 (1-6) ◽  
pp. 407-422
Author(s):  
O. Jarchow
Keyword(s):  
Crystal Structure ◽  
Least Squares ◽  
Least Squares Method ◽  
Three Dimensional ◽  
The Other ◽  
Threefold Axis ◽  
Space Group ◽  
X Ray

Abstract X-ray photographe of (Ca, Na)CO3 cancrinites show diffuse satellites with the indices (h k l ± 3/7), The examined crystals from Litchfield, U.S.A., have the space group P63 and the lattice dimensions a = 12.75 Å and c = 5.14 Å. The crystal structure has been determined-independently of all previous structure assumptions-from the relation of the transformation hauyn-canorinite and refined on three-dimensional data by the least-squares method to R = 0.089. The structure is composed of an ordered Si, Al framework with channels around the threefold axis and the axis 63; the other cations and anions as Na, Ca, H2O, CO3 etc. are enclosed in these channels.

Crystal structure, atomic net charges and electric moments in pyroelectric LiNaSO4at 296 K

2015 ◽  
Vol 71 (3) ◽  
pp. 334-341 ◽  
Author(s):  
Markku Karppinen
Keyword(s):  
Crystal Structure ◽  
Principal Axis ◽  
Axial Vector ◽  
Asymmetric Unit ◽  
Sulfate Ion ◽  
Ionic Charge ◽  
Threefold Axis ◽  
Electric Multipole Moments ◽  
Net Charges ◽  
Electric Charge Distribution

The crystal structure and electric charge distribution in LiNaSO4have been studied at 296 K by X-ray diffraction using a spherical crystal. LiNaSO4is pyroelectric, nonferroelectric and an optically uniaxial insulator which crystallizes in the space groupP31c. Least-squares refinement (MOLLY) was based on 13 026 reflections. The asymmetric unit contains Li+, Na+and three SO42−ions, where one O and S lie on a threefold axis about which three O atoms are related with a threefold symmetry in each sulfate ion. Two of the O—S—O groups suffer from disorder. The net charges of the atoms in three independent sulfate ions were determined under ionic charge constraints. The S atoms have positive net electric charges and O atoms are negative. The components of the significant electric multipole moments in the principal axis directions are determined from the distribution of net atomic charges in each sulfate ion. Electric moments in the unit cell generate macroscopic electric moments in the crystal which interact with light. This interaction results in two axial vectors of second rank associated with an optical indicatrix. The ratio of the calculated axial vector components in the principal axis directions originating from the asymmetric unit is 1.0061 (1), which compares well with the ratio of 1.006 for the corresponding optical refractive indices of LiNaSO4for λNa= 589.29 nm.

scholarly journals Crystal structure of tetrakis(acetylacetonato)dichloridodi-μ3-methanolato-tetra-μ2-methanolato-tetrairon(III)

2015 ◽  
Vol 71 (8) ◽  
pp. 976-979 ◽  
Author(s):  
Casseday P. Richers ◽  
Jeffery A. Bertke ◽  
Danielle L. Gray ◽  
Thomas B. Rauchfuss
Keyword(s):  
Crystal Structure ◽  
Intermolecular Interactions ◽  
Layered Structure ◽  
Title Complex ◽  
The Other ◽  
Inversion Symmetry ◽  
Two Dimensional ◽  
Asymmetric Unit ◽  
Space Group ◽  
The Core

The title complex, [Fe4(C5H7O2)4(CH3O)6Cl2] or [Fe4(acac)4(μ2-OMe)4(μ3-OMe)2Cl2] (acac = acetylacetonate), crystallizes in the orthorhombicPbcaspace group with one half of the molecule per asymmetric unit, the other half being completed by inversion symmetry. The core structure consists of a face-sharing double pseudo-cubane entity with two opposite corners missing. Weak C—H...Cl intermolecular interactions result in a two-dimensional layered structure parallel to theacplane.

2,4-Diamino-6-phenyl-1,3,5-triazin-1-ium nitrate: intriguing crystal structure with high Z′/Z′′ and hydrogen bond numbers and Hirshfeld surface analysis of intermolecular interactions

CrystEngComm ◽  
2021 ◽  
Author(s):  
Nicoleta Caimac ◽  
Elena Melnic ◽  
Diana Chisca ◽  
Marina S. Fonari
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Surface Analysis ◽  
Intermolecular Interactions ◽  
Title Compound ◽  
Ionic Species ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Asymmetric Unit ◽  
Space Group

The title compound crystallises in the triclinic centrosymmetric space group P1̄ with an intriguing high number of crystallographically unique binary salt-like adducts (Z′ = 8) and a total number of ionic species (Z′′ = 16) in the asymmetric unit.

Crystal Structures of and Polarized Absorption-Spectroscopy in Racemic and Resolved [Ru(bpy)3] (ClO4)2 and [Zn(bpy)3] (ClO4)2Bpy=2,2'-Bipyridine

1995 ◽  
Vol 48 (5) ◽  
pp. 929 ◽  
Author(s):  
E Krausz ◽  
H Riesen ◽  
AD Rae
Keyword(s):  
Room Temperature ◽  
Energy Difference ◽  
Temperature Structure ◽  
Asymmetric Unit ◽  
Threefold Axis ◽  
Crystal Forms ◽  
The Third ◽  
Racemic Form ◽  
Ligand Charge Transfer ◽  
Dominant Influence

[Zn( bpy )3] (ClO4)2 and [ Ru ( bpy )3] (ClO4)2 are isomorphous in both their racemic and resolved crystal forms. The resolved materials are monohydrates and have a C 2, Z = 8, structure with two independent formula units on general sites in the asymmetric unit. The cations have the same chirality. The inherent threefold axis of each cation lies approximately parallel to the c axis. The unrelated racemic form has a C2/c, Z = 4, structure which is a commensurate modulation of a P3c1, Z = 2, parent structure, typified by the room-temperature structure of [ Ru ( bpy )3] (PF6)2. A primary, secondary and tertiary axis of P3c1 become the c, b and a axes respectively of C2/c, retaining a third of the symmetry elements of P3c1. The crystals grow as multiply contacted twins. This structure bas just one spectroscopic site with the cation lying on a twofold axis that passes through the metal and one of the bidendate ligands and relates the other two ligands to each other. This feature is particularly useful in the study of the optical spectroscopy of the metal-to- ligand charge transfer excitations of [ Ru ( bpy )3]2+ and related systems. A comparison of structural and spectral data indicates that the positions of the anions have a dominant influence on the relative energies of the metal-to- ligand excitations. An energy difference between excitations involving the two (lower-energy) equivalent ligands and the third ligand of the order of 800 cm-1 is indicated in both singlet and triplet regions for the racemic perchlorate. The absorption spectra of [ Ru ( bpy )3]2+and [Os( bpy )3]2+ in a number of crystalline hosts are compared and discussed.

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