The crystal and molecular structure of thiocyanatocopper(II) complexes with 3-methylpyridine and 3,4-dimethylpyridine

1989 ◽  
Vol 54 (7) ◽  
pp. 1800-1807 ◽  
Author(s):  
Mária Kabešová ◽  
Zlatica Kožíšková
Keyword(s):  
Crystal And Molecular Structure ◽  
Central Atom ◽  
Ethanolic Solution ◽  
Unit Cell Parameters ◽  
Monoclinic Symmetry ◽  
Heterocyclic Ligands ◽  
Interatomic Distances ◽  
Heterocyclic Ligand ◽  
Cell Parameters ◽  
Tetragonal Pyramidal

Crystals of the complexes [Cu(3,4-diMepy)3(NCS)2] (I) and [Cu(3-Mepy)3(NCS)2] (II) (Me = methyl, py = pyridine) possess the monoclinic symmetry, Pc, with the unit cell parameters of I and II: a = 0.9825(7) and 0.9027(7) nm, b = 0.9740(7) and 0.9021(7) nm, c = 1.4130(60) and 1.4958(50) nm, β = 108.8(4)° and 114.08(4)°, Z = 2 in both cases, d0 = 1.32.103 and 1.37.103 kg m-3, and dc = 1.30.103 and 1.37.103 kg m-3, respectively. The central atom in the complexes exhibits tetragonal pyramidal coordination. The thiocyanate ligands are coordinated by the nitrogen atoms in the equatorial as well as axial positions of the coordination polyhedron. The three heterocyclic ligands are bonded in the equatorial plane. The arrangement of the ligands and the interatomic distances are the same in the two complexes. The crystals were prepared by reacting an ammoniacal solution of CuSO4 with an ethanolic solution of the heterocyclic ligand L and an aqueous solution of NH4NCS so that the c(Cu):c(NH3):c(L):c(NCS) ratio was 2:8:5:4.

Crystal and molecular structure of the tetracyanato-bis(phenanthroline)copper(II) complex

1991 ◽  
Vol 56 (8) ◽  
pp. 1601-1606 ◽  
Author(s):  
Kim Tae Jin ◽  
Mária Kabešová ◽  
Josef Kožíšek
Keyword(s):  
Room Temperature ◽  
Crystal And Molecular Structure ◽  
Central Atom ◽  
Axial Direction ◽  
Unit Cell Parameters ◽  
Heterocyclic Ligand ◽  
Cell Parameters ◽  
Square Planar ◽  
Tetragonal Pyramidal ◽  
Phenanthroline Ligands

At room temperature, the [Cu2(NCO)4(phen)2] complex possessed monoclinic symmetry, P21/n, with the unit cell parameters a = 0.7757(3) nm, b = 1.3563(5) nm, c = 1.1555(4) nm, β = 96.92(2)°, Z = 2. The central atom is involved in tetragonal pyramidal coordination comprising the CuN4Cu’ chromophor. The nitrogen atoms of the cyanate and phenanthroline ligands are in a square planar arrangement, from which the central copper atom is displaced in the axial direction. Through the Cu-Cu bond (0.320 nm), the [Cu(NCO)2(phen)] formula units are linked into centrosymmetric units, which in the crystal structure lie in parallel layers. The occurrence of the Cu-Cu bond can account for the fact that only one molecule of the heterocyclic ligand can be coordinated.

The crystal and molecular structure of the bis(thiocyanato)-bis(4-methylpyridine)copper(II) complex at 180 K

1990 ◽  
Vol 55 (5) ◽  
pp. 1184-1192 ◽  
Author(s):  
Mária Kabešová ◽  
Zlatica Kožíšková ◽  
Michal Dunaj-Jurčo
Keyword(s):  
Molecular Structure ◽  
Coordination Polyhedron ◽  
Crystal And Molecular Structure ◽  
Central Atom ◽  
Elementary Cell ◽  
Heterocyclic Ligands ◽  
Monoclinic System ◽  
Coordination Polyhedra ◽  
Cell Parameters ◽  
Thermal Stability Of

At 180 K, [Cu(4-Mepy)2(NCS)2] crystallizes in the monoclinic system, space group P21, Z = 6, with the elementary cell parameters a = 0.963(1), b = 2.653(2), c = 0.984(2) nm, β = 106.40(0.07)°. The central atom possesses the tetragonal bipyramidal coordination; the heterocyclic ligands are bonded in the equatorial plane of the coordination polyhedron in the trans positions, the thiocyanate ligands are bridge ones and are coordinated in both the equatorial and axial positions of the coordination polyhedron. The crystal structure involves three symmetrically independent coordination polyhedra differing in the degree of axial distortion. The thermal stability of the thiocyanate ligands in the complex is related with the steric arrangement of the thiocyanatocopper(II) chains.

Triclinic titanite from the Heftetjern granitic pegmatite, Tørdal, southern Norway

2009 ◽  
Vol 73 (5) ◽  
pp. 709-722 ◽  
Author(s):  
A. J. Lussier ◽  
M. A. Cooper ◽  
F. C. Hawthorne ◽  
R. Kristiansen
Keyword(s):  
Short Range ◽  
Microprobe Analysis ◽  
Electron Microprobe Analysis ◽  
Granitic Pegmatite ◽  
Unit Cell Parameters ◽  
Monoclinic Symmetry ◽  
X Ray ◽  
Cell Parameters ◽  
X Ray Scattering ◽  
Southern Norway

AbstractTwo crystals from a sample of titanite from the Heftetjern granitic pegmatite, Tørdal, southern Norway, were extracted for structure analysis and shown to have triclinic symmetry. Unit-cell parameters are as follows: a = 7.0696(4) Å, b = 8.7167(5) Å, c = 6.5695(3) Å, α = 89.7372(11)°, β = 113.7607(10)°, γ = 90.2929(13)°, V = 370.52(6) Å3 for one crystal and a = 7.0612(5) Å, b = 8.7102(6) Å, c = 6.5628(4) Å, α = 89.7804(16)°, β = 113.7713(13)°, γ = 90.2502(16)°, V = 369.39(7) Å3 for the other. The interaxial angles α and γ deviate from the value of 90° required for monoclinic symmetry by ~200–250 standard deviations. The single-crystal X-ray intensities were averaged in both monoclinic and triclinic Laue symmetries, giving R(merge) values of ~14% and ~1.3% respectively. For both crystals, more than 50 reflections with I > 3σI violated the criterion for the presence of the a-glide required for monoclinic A2/a symmetry. Both crystals were refined in the space group A with Z = 4, and final R1 indices are 4.4% and 4.7% (wR2 = 8.4 and 8.9%) respectively. The composition of one crystal was determined by electron microprobe analysis: Ca[Ti0.623Ta0.105Nb0.018Al0.137Fe0.0463+Sn0.0834+]Σ=1.012(SiO4)O. The characteristic corner-sharing [MO5] chains of identical octahedra observed in monoclinic titanite become chains of alternating M(1) and M(2) octahedra of different size, with the stronger X-ray scattering constituents concentrated at the M(2) site. Short-range bond-valence considerations suggest that the M cations will order as Al—O—Ta in adjacent octahedra, and when present in sufficient amounts, will couple along the chain to break long-range monoclinic symmetry.

Crystal structure of Ca2Zn2(V4O14) and Pb2Cd2(V3O10)(VO4) double vanadates

2018 ◽  
Vol 33 (3) ◽  
pp. 216-224 ◽  
Author(s):  
V. D. Zhuravlev ◽  
A. P. Tyutyunnik ◽  
A. Y. Chufarov ◽  
N. I. Lobachevskaya ◽  
A. A. Velikodnyi
Keyword(s):  
Crystal Structure ◽  
Unit Cell ◽  
Powder Diffraction Data ◽  
Structural Refinement ◽  
Unit Cell Parameters ◽  
Monoclinic Symmetry ◽  
Conventional Solid State Reaction ◽  
Space Group ◽  
X Ray ◽  
Cell Parameters

Polycrystalline samples of Ca2Zn2(V4O14) (I) and Pb2Cd2(V3O10)(VO4) (II) were synthesized using the nitrate–citrate method (I) and conventional solid state reaction (II). The structural refinement based on X-ray powder diffraction data showed that the crystal structure of (I) is characterized by monoclinic symmetry with unit-cell parameters a = 6.8044(1) Å, b = 14.4876(3) Å, c = 11.2367(2) Å, β = 99.647(1)° [space group P21/c (No. 14), Z = 4], and the crystal structure of (II) is triclinic with unit-cell parameters a = 7.03813(6) Å, b = 12.9085(1) Å, c = 6.99961(5) Å, α = 90.7265(5)°, β = 96.3789(5)°, γ = 94.9530(6)°, V = 629.470(8) Å3 [space group P$\bar 1$ (No. 2), Z = 2].

scholarly journals X-ray powder diffraction analysis of a silver(I) cyclamate complex

2007 ◽  
Vol 22 (1) ◽  
pp. 68-70
Author(s):  
R. Putvinskis ◽  
C. O. Paiva Santos ◽  
M. Cavicchioli ◽  
A. C. Massabni
Keyword(s):  
Powder Diffraction ◽  
Powder Diffraction Data ◽  
Stoichiometric Mixture ◽  
Unit Cell Parameters ◽  
Monoclinic Symmetry ◽  
X Ray ◽  
Cell Parameters ◽  
Sodium Cyclamate ◽  
Symmetry Space ◽  
Symmetry Space Group

X-ray powder diffraction data collected for the complex silver(I) cyclamate [Ag(C6H12NO3S)] are reported. This material was obtained from a stoichiometric mixture of sodium cyclamate and AgNO3. The analysis of the data using the Le Bail method showed that the complex has monoclinic symmetry (space group C2/c). The unit cell parameters are a=31.85852(16) Å, b=6.25257(6) Å, c=8.46165(7) Å, and β=95.7651(5)°.

The crystal and molecular structure of a 1:1 complex of 5-bromouridine and dimethylsulphoxide

1968 ◽  
Vol 302 (1469) ◽  
pp. 225-236 ◽  
Keyword(s):  
Molecular Structure ◽  
Hydrogen Bonds ◽  
Oxygen Atom ◽  
Diffraction Data ◽  
Crystal And Molecular Structure ◽  
X Ray Diffraction ◽  
Unit Cell Parameters ◽  
X Ray ◽  
Cell Parameters ◽  
Anisotropic Temperature

A complex consisting of one molecule of 5-bromouridine ( BUR ) and one molecule of di­methylsulphoxide ( DMSO ) has been prepared in the form of monoclinic crystals. The unit cell parameters are as follows, a = 13⋅65 ± 0⋅01, b = 4.820 ± 0⋅005, c = 12⋅09 ± 0⋅01 Å, β = 91⋅8 ± 0.1°, space group P 2 1 . X-ray diffraction data ( ⋋ = 1⋅5418 Å) for 1389 independent reflexions were collected and the structure was determined from Patterson syntheses which gave the coordinates of the bromine and sulphur atoms. Fourier syntheses followed by least-squares refinement (including anisotropic temperature parameters) reduced the agreement index R to 0⋅067. The bond lengths and angles for each molecule are given, and it is shown that hydrogen bonds are formed between the oxygen atom of the DMSO molecule and the 03' and 05' of the BUR molecules. A comparison is made between the conformation of the BUR molecule in this complex and that of the same molecule in two other structures.

The determination of crystal structure of chromium(II) phosphite dihydrate, CrHPO3 2 H2O

1987 ◽  
Vol 52 (7) ◽  
pp. 1742-1747 ◽  
Author(s):  
Jiří Brynda ◽  
Bohumil Kratochvíl ◽  
Ivana Císařová
Keyword(s):  
Crystal Structure ◽  
Heavy Atom ◽  
Cross Linking ◽  
Unit Cell Parameters ◽  
Orthorhombic Space Group ◽  
Interatomic Distances ◽  
Reliability Factor ◽  
Cell Parameters ◽  
Heavy Atom Method

The crystal structure of CrHPO3.2 H2O has been solved by the heavy atom method. The compound crystallizes in the orthorhombic space group P212121 with the unit cell parameters a = 679·25(8), b = 915·61(8), c = 752·2(1) pm, Z = 4. The structure was refined to the final reliability factor R = 0·043 for 1 040 observed reflexions (I > 1·96σ(I)). The structure consists of chains formed by CrO6 octahedra connected each other in vertices. The chains are interconnected by phosphite tetrahedra HPO3. Hydrogen bridges of water-phosphite tetrahedron and water-water types form space cross-linking of the whole structure. Bond distances Cr-O in the tetragonally distorted octahedron range from 201·2 to 304·9 pm. The interatomic distances P-O in phosphite tetrahedron are between 152·1 and 152·7 pm. The degree of the distorsion DISQ of HPO3 tetrahedron and CrO6 octahedron is discussed on the basis of known structures of phosphites and chromium(II) compounds.

Oxo-magnesio-hastingsite, NaCa2(Mg2Fe3+3 )(Al2Si6)O22O2, a new anhydrous amphibole from the Deeti volcanic cone, Gregory rift, northern Tanzania

2013 ◽  
Vol 77 (6) ◽  
pp. 2773-2792 ◽  
Author(s):  
A. N. Zaitsev ◽  
E. Yu. Avdontseva ◽  
S. N. Britvin ◽  
A. Demény ◽  
Z. Homonnay ◽  
...  
Keyword(s):  
Chemical Formula ◽  
Unit Cell Parameters ◽  
Monoclinic Symmetry ◽  
Water Determination ◽  
Volcanic Cone ◽  
Cell Parameters ◽  
Northern Tanzania ◽  
Symmetry Space ◽  
Symmetry Space Group ◽  
Measured Density

AbstractOxo-magnesio-hastingsite, ideally NaCa2(Mg2Fe3+3)(Al2Si6)O22O2, is a new anhydrous amphibole from the Deeti volcanic cone in the Gregory rift (northern Tanzania). The mineral occurs as megacrysts up to 12 cm in size in crystal-rich tuff. Oxo-magnesio-hastingsite is brown with a vitreous lustre and has a perfect {110} cleavage. The measured density is 3.19(1) g/cm3. Ferri-kaersutite is biaxial (–), α = 1.706 (2), β = 1.715(2), γ = 1.720(2) (Na light, 589 nm). 2V (calc.) = 73°. Dispersion: r > v, weak; orientation: Y = b; Z ^ c = 8°; pleochroism: strong, Z: dark brown, Y: brown, X: light brown. The average chemical formula of the mineral derived from electron microprobe analyses, Mössbauer spectroscopy and direct water determination is (Na0.67K0.33)Σ1.00(Ca1.87Na0.14Mn0.01)Σ2.02(Mg3.27Fe3+1.25Ti0.44Al0.08)Σ5.04(Al1.80Si6.20O22)(O1.40OH0.60)Σ2.00. It has monoclinic symmetry, space group C2/m and unit-cell parameters a = 9.8837(3), b = 18.0662(6), c = 5.3107(2) Å, b = 105.278(1)o, V = 914.77(5) Å3, Z = 2. The five strongest powder-diffraction lines [d in Å, (I/Io), hkl] are: 3.383 (62) (131), 2.708 (97) (151), 2.555 (100) (), 2.349 (29) () and 2.162 (36) (261). The isotopic composition of H and O, as well as the concentration of trace elements in oxo-magnesio-hastingsite suggest its formation from a melt originated from a mantle source metasomatized by slab-derived fluids.

The crystal and molecular structure of tris(1-aza-2-cyclononanone-O)-trichlorochromium(III) complex

1982 ◽  
Vol 47 (9) ◽  
pp. 2403-2414 ◽  
Author(s):  
Jindřich Hašek ◽  
Karel Huml ◽  
Jiří Ječný ◽  
Rudolf Puffr
Keyword(s):  
Molecular Structure ◽  
Title Compound ◽  
Crystal And Molecular Structure ◽  
Amide Group ◽  
Structure Parameters ◽  
Unit Cell Parameters ◽  
Monoclinic System ◽  
Cell Parameters ◽  
Monodentate Ligands ◽  
The Relationship

The title compound crystallizes in the monoclinic system, has the P21/c space group, and the unit cell parameters are a = 1 484.4(8), b = 1 522.8(8), c = 1 854.0(8) pm, β = 96.36(4)°, Z = 4. The structure consists of molecules of an electroneutral complex interconnected only through the van der Waals forces. Solvent is nonstoichiometrically incorporated in the crystals. Octanolactam monodentate ligands are coordinated through oxygen atoms to Cr(III) and have the cis-conformation of the amide group. The relationship between structure parameters of the amide group, their change caused by coordination and the reactivity of the amide group to nucleophilic substitution are discussed using the example of octanolactam polymerization.

STRUCTURES OF MERCURY MERCAPTIDES: PART II. X-RAY STRUCTURAL ANALYSIS OF MERCURY ETHYLMERCAPTIDE

1965 ◽  
Vol 43 (10) ◽  
pp. 2786-2792 ◽  
Author(s):  
D. C. Bradley ◽  
N. R. Kunchur
Keyword(s):  
Structural Analysis ◽  
Unit Cell ◽  
X Ray Diffraction ◽  
Unit Cell Parameters ◽  
Interatomic Distances ◽  
X Ray ◽  
Cell Parameters ◽  
Intermolecular Bonding

The unit cell parameters for Hg(SC2H5)2 were determined by X-ray diffraction: a = 7.54 ± 0.02; b = 4.87 ± 0.01; c = 23.80 ± 0.04 Å; β = 85°. The unit cell contains four formula units, and a complete structural analysis revealed a molecular lattice with insignificant intermolecular bonding involving mercury and sulfur. Interatomic distances (excluding C—H) were determined.

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