Structures of 2 Vanadium(V) Complexes With Tridentate Ligands

1986 ◽  
Vol 39 (7) ◽  
pp. 1081 ◽  
Author(s):  
AA Diamantis ◽  
JM Frederiksen ◽  
MA Salam ◽  
MR Snow ◽  
ERT Tiekink
Keyword(s):  
Tridentate Ligand ◽  
Monoclinic Space Group ◽  
X Ray Diffraction ◽  
Tridentate Ligands ◽  
Tetragonal Pyramid ◽  
Coordination Environment ◽  
X Ray ◽  
Cell Dimensions ◽  
Unit Cell Dimensions ◽  
Oxo Ligand

The crystal structures of two vanadium(v) complexes, VOL(OCH2CH3)(1) and (VOL)2O (2), where L is the dinegative , tridentate ligand 4- phenylbutane-2,4-dione benzoylhydrazonato (2-), were determined by X-ray diffraction methods. Crystals of (1) are monoclinic, space group P21/n, a 11.064(4), b 7.565(1), c 21.786(5) Ǻ and β 95.93(2)° and Z 4; those of (2) are also monoclinic, C2/ c, with unit cell dimensions a 18.287(3), b 14.991(2), c 11.643(2)Ǻ, β 92.85(2)° for Z 4. The structures were refined by full-matrix least-squares methods to final R 0.036 for 1801 reflections with I ≥ 2.5σ(I) for (1), and R 0.061 for 1272 reflections with I ≥ 2.5σ(I) for (2). The coordination environment of the vanadium atom in both structures is a tetragonal pyramid with the oxo ligand occupying the apical positon.

scholarly journals The reaction of 3,5-diphenyl-1,2-dithiolium-4-olate with aniline: the crystal structure of 1-phenylimino-2-phenylamino-3-phenylindene

1987 ◽  
Vol 65 (12) ◽  
pp. 2830-2833 ◽  
Author(s):  
David M. McKinnon ◽  
Peter D. Clark ◽  
Robert O. Martin ◽  
Louis T. J. Delbaere ◽  
J. Wilson Quail
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Single Crystal ◽  
Least Squares ◽  
Direct Methods ◽  
Monoclinic Space Group ◽  
X Ray Diffraction ◽  
X Ray ◽  
Cell Dimensions ◽  
Unit Cell Dimensions

3,5-Diphenyl-1,2-dithiolium-4-olate (1) reacts with aniline to form 1-phenylimino-2-phenylamino-3-phenylindene (3a). Under suitable conditions, 6-phenylbenzo[b]indeno[1,2-e]-1,2-thiazine is also formed. These structures are confirmed by alternative syntheses. The molecular structure of 3a has been determined by single crystal X-ray diffraction. Compound 3a crystallizes in the monoclinic space group C2/c with unit cell dimensions a = 20.777(3) Å, b = 6.130(3) Å, c = 31.327(3) Å, 3 = 99.59(1)°, and Z = 8. The structure was solved by direct methods and refined by least squares to a final R = 0.055. The molecular structure of 3a shows the three phenyl containing substituents to have the planes of their ring systems tilted between 40° and 60° from the plane of the indene system due to steric repulsions.

scholarly journals The crystal structure of 1-(4-chlorophenyl)-3-(4-methylbenzoyl)thiourea

2005 ◽  
Vol 3 (4) ◽  
pp. 780-791 ◽  
Author(s):  
Aamer Saeed ◽  
Masood Parvez
Keyword(s):  
Crystal Structure ◽  
Monoclinic Space Group ◽  
Fragmentation Pattern ◽  
X Ray Diffraction ◽  
1H And 13C Nmr ◽  
X Ray ◽  
Cell Dimensions ◽  
Intramolecular Hydrogen ◽  
Unit Cell Dimensions ◽  
Strong Intramolecular Hydrogen Bond

Abstract1-(4-Chlorophenyl)-3-(4-methylbenzoyl)thiourea was synthesized and characterized by IR,1H and 13C NMR, mass spectroscopy and the elemental analysis. The crystal structure was confirmed from single crystal X-ray diffraction data. It crystallizes in the monoclinic space group P21/c with unit cell dimensions a=12.038(3), b=6.330(6), c=18.912(5) Å and β=100.32(3)°. There is a strong intramolecular hydrogen bond of the type N−H...O, with distance N1...O1=2.659(3) Å. The structure is composed of dimers related by inversion centers. The dimers are formed by intermolecular interactions of the type N−H...S with N...S separation of 3.440(2) Å. The mass fragmentation pattern has also been discussed.

scholarly journals Synthesis, Characterization, and Crystal Structure of N-(3-nitrophenyl)cinnamamide

Crystals ◽  
2019 ◽  
Vol 9 (11) ◽  
pp. 599
Author(s):  
Jung-Seop Lee ◽  
Matthias Zeller ◽  
Shrikant Dashrath Warkad ◽  
Satish Balasaheb Nimse
Keyword(s):  
Crystal Structure ◽  
Density Functional ◽  
Monoclinic Space Group ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
X Ray ◽  
Cell Dimensions ◽  
Atomic Scattering ◽  
Unit Cell Dimensions ◽  
Experimental Structure

N-(3-nitrophenyl)cinnamamide 1 with formula C15H12N2O3 was synthesized, and its crystal structure was determined by single-crystal X-ray diffraction analysis. Compound 1 crystallizes in the monoclinic space group P21/n with unit cell dimensions: a = 6.7810 (5) Å, b = 23.0913 (15) Å, c = 8.2079 (5) Å, V = 1282.76 (15) Å3, Z = 4, determined at 150 K with MoKα radiation. The experimental structure refined against atomic scattering factors is compared with the structure obtained using a Hirshfeld Atom Refinement (HAR) approach and Density Functional Theory (DFT) geometry optimizations.

scholarly journals Kyawthuite, Bi3+Sb5+O4, a new gem mineral from Mogok, Burma (Myanmar)

2017 ◽  
Vol 81 (3) ◽  
pp. 477-484 ◽  
Author(s):  
Anthony R. Kampf ◽  
George R. Rossman ◽  
Chi Ma ◽  
Peter A. Williams
Keyword(s):  
Monoclinic Space Group ◽  
Optical Orientation ◽  
X Ray Diffraction ◽  
Calculated Density ◽  
Electron Pairs ◽  
X Ray ◽  
Conchoidal Fracture ◽  
Cell Dimensions ◽  
Mohs Hardness ◽  
Unit Cell Dimensions

AbstractKyawthuite, Bi3+Sb5+O4, is a new gem mineral found as a waterworn crystal in alluvium at Chaung-gyi-ah-le-ywa in the Chaung-gyi valley, near Mogok, Burma (Myanmar). Its description is based upon a single sample, which was faceted into a 1.61-carat gem.The composition suggests that the mineral formed in a pegmatite. Kyawthuite is monoclinic, space group I2/c, with unit cell dimensions a = 5.4624(4), b = 4.88519(17), c = 11.8520(8) Å, β = 101.195(7)°, V = 310.25(3) Å3and Z = 4. The colour is reddish orange and the streak is white. It is transparent with adamantine lustre. The Mohs hardness is 5½. Kyawthuite is brittle with a conchoidal fracture and three cleavages: {001} perfect, {110} and {110} good. The measured density is 8.256(5) g cm–3and the calculated density is 8.127 g cm–3. The mineral is optically biaxial with 2V = 90(2)°. The predicted indices of refraction are α = 2.194, β = 2.268, γ = 2.350. Pleochroism is imperceptible and the optical orientation is X = b; Y≈ c; Z ≈ a. Electron microprobe analyses, provided the empirical formula (Bi0.823+Sb0.183+)∑1.00(Sb0.995+Ta0.015+)∑1.00O4. The Raman spectrumis similar to that of synthetic Bi3+Sb5+O4. The infrared spectrum shows a trace amount of OH/H2O. The eight strongest powder X-ray diffraction lines are [dobs in Å(I)(hkl)]: 3.266(100)(112), 2.900(66)(112), 2.678(24)(200), 2.437(22)(020,114), 1.8663(21)(024), 1.8026(43)(116,220,204), 1.6264(23)(224,116) and 1.5288(28)(312,132). In the crystal structure of kyawthuite (R1 = 0.0269 for 593 reflections with Fo > 4σF), Sb5+O6 octahedrashare corners to form chequerboard-like sheets parallel to {001}. Atoms of Bi3+, located above and below the open squares in the sheets, form bonds to the O atoms in the sheets, thereby linking adjacent sheets into a framework. The Bi3+ atom is in lopsided 8 coordination,typical of a cation with stereoactive lone electron pairs. Kyawthuite is isostructural with synthetic β-Sb2O4 and clinocervantite (natural β-Sb2O4).

The External Shape of Human γ GI Immunoglobulin from Crystal Sections

1971 ◽  
Vol 29 ◽  
pp. 428-429
Author(s):  
L. W. Labaw
Keyword(s):  
Molecular Weight ◽  
Sodium Phosphate ◽  
Osmium Tetroxide ◽  
Unit Cell ◽  
Monoclinic Space Group ◽  
X Ray ◽  
Large Molecular Weight ◽  
Cell Dimensions ◽  
Unit Cell Dimensions ◽  
Crystallographic Axes

Crystals of a human γGl immunoglobulin have the external morphology of diamond shaped prisms. X-ray studies have shown them to be monoclinic, space group C2, with 2 molecules per unit cell. The unit cell dimensions are a = 194.1, b = 91.7, c = 51.6Å, 8 = 102°. The relatively large molecular weight of 151,000 and these unit cell dimensions made this a promising crystal to study in the EM.Crystals similar to those used in the x-ray studies were fixed at 5°C for three weeks in a solution of mother liquor containing 5 x 10-5M sodium phosphate, pH 7.0, and 0.03% glutaraldehyde. They were postfixed with 1% osmium tetroxide for 15 min. and embedded in Maraglas the usual way. Sections were cut perpendicular to the three crystallographic axes. Such a section cut with its plane perpendicular to the z direction is shown in Fig. 1.This projection of the crystal in the z direction shows periodicities in at least four different directions but these are only seen clearly by sighting obliquely along the micrograph.

Crystallization and preliminary X-ray diffraction studies of human catalase

1999 ◽  
Vol 55 (9) ◽  
pp. 1614-1615 ◽  
Author(s):  
R. A. P. Nagem ◽  
E. A. L. Martins ◽  
V. M. Gonçalves ◽  
R. Aparício ◽  
I. Polikarpov
Keyword(s):  
Search Model ◽  
Molecular Replacement ◽  
X Ray Diffraction ◽  
Beef Liver ◽  
X Ray ◽  
Diffusion Technique ◽  
Cell Dimensions ◽  
Synchrotron Radiation Diffraction ◽  
Replacement Solution ◽  
Unit Cell Dimensions

The enzyme catalase (H2O2–H2O2 oxidoreductase; E.C. 11.1.6) was purified from haemolysate of human placenta and crystallized using the vapour-diffusion technique. Synchrotron-radiation diffraction data have been collected to 1.76 Å resolution. The enzyme crystallized in the space group P212121, with unit-cell dimensions a = 83.6, b = 139.4, c = 227.5 Å. A molecular-replacement solution of the structure has been obtained using beef liver catalase (PDB code 4blc) as a search model.

The high-pressure cadmium borate Cd6B22O39·H2O

2015 ◽  
Vol 70 (3) ◽  
pp. 183-190 ◽  
Author(s):  
Gerhard Sohr ◽  
Nina Ciaghi ◽  
Klaus Wurst ◽  
Hubert Huppertz
Keyword(s):  
High Pressure ◽  
High Temperature ◽  
Structural Characteristics ◽  
X Ray Diffraction ◽  
X Ray ◽  
High Pressure High Temperature ◽  
Cell Dimensions ◽  
Temperature Experiment ◽  
Unit Cell Dimensions ◽  
Ir And Raman

AbstractSingle crystals of the hydrous cadmium borate Cd6B22O39·H2O were obtained through a high-pressure/high-temperature experiment at 4.7 GPa and 1000 °C using a Walker-type multianvil apparatus. CdO and partially hydrolyzed B2O3 were used as starting materials. A single crystal X-ray diffraction study has revealed that the structure of Cd6B22O39·H2O is similar to that of the type M6B22O39·H2O (M=Fe, Co). Layers of corner-sharing BO4 groups are interconnected by BO3 groups to form channels containing the metal cations, which are six- and eight-fold coordinated by oxygen atoms. The compound crystallizes in the space group Pnma (no. 62) [R1=0.0379, wR2=0.0552 (all data)] with the unit cell dimensions a=1837.79(5), b=777.92(2), c=819.08(3) pm, and V=1171.00(6) Å3. The IR and Raman spectra reflect the structural characteristics of Cd6B22O39·H2O.

X–Ray Powder Diffraction Data for Synthetic Varieties of Tetrahedrite

1991 ◽  
Vol 6 (1) ◽  
pp. 43-47 ◽  
Author(s):  
Neil E. Johnson
Keyword(s):  
Powder Diffraction ◽  
Experimental Unit ◽  
Regression Equations ◽  
Powder Diffraction Data ◽  
X Ray Diffraction ◽  
X Ray ◽  
Validation Test ◽  
Cell Dimensions ◽  
Synthetic Varieties ◽  
Unit Cell Dimensions

AbstractA series of five synthetic tetrahedrite-group minerals has been prepared and examined using powder X-ray diffraction in order to update current powder data and provide a validation test of cell dimension prediction equations. The tetrahedrites (nominally (Cu10X2)Sb4S13 with X = Zn, Cd, Mn, Hg and Fe) have the following properties: zincian tetrahedrite, a = 10.3833 (1) Å, Dx = 4.974 (1) g/cm3, F30 = 264 (0.004, 31), M20 = 279; cadmian tetrahedrite, a = 10.5066 (1) Å, Dx = 5.073 (1) g/cm3, F30 = 208 (0.004, 37), M20 = 249; manganoan tetrahedrite, a = 10.4384 (1) Å, Dx = 4.822 (1) g/cm3, F30 = 274 (0.003, 33), M20 = 302; mercurian tetrahedrite, a = 10.5071 (1) Å, Dx = 5.570 (1) g/cm3, F30 = 150 (0.006, 35), M20 = 156; ferroan tetrahedrite, a = 10.3630 (1) Å, Dx = 5.002 (1) g/cm3, F30 = 253 (0.004, 33), M20 = 281. The experimental unit cell dimensions obtained in this study are in excellent agreement with calculated values produced using regression equations developed previously.

Powder X-Ray Diffraction Data for Ca2Bi2O5and C4Bi6O13

1992 ◽  
Vol 7 (2) ◽  
pp. 109-111 ◽  
Author(s):  
C.J. Rawn ◽  
R.S. Roth ◽  
H.F. McMurdie
Keyword(s):  
Powder Diffraction ◽  
Diffraction Data ◽  
Neutron Powder Diffraction ◽  
X Ray Diffraction ◽  
Space Group ◽  
X Ray ◽  
Cell Dimensions ◽  
Powder Samples ◽  
Orthorhombic Cell ◽  
Unit Cell Dimensions

AbstractSingle crystals and powder samples of Ca2Bi5O5and Ca4Bi6O13have been synthesized and studied using single crystal X-ray diffraction as well as X-ray and neutron powder diffraction. Unit cell dimensions were calculated using a least squares analysis that refined to a δ2θof no more than 0.03°. A triclinic cell was found with space group , a = 10.1222(7), b = 10.1466(6), c = 10.4833(7) Å. α= 116.912(5), β= 107.135(6) and γ= 92.939(6)°, Z = 6 for the Ca2Bi2O5compound. An orthorhombic cell was found with space group C2mm, a = 17.3795(5), b = 5.9419(2) and c = 7.2306(2) Å, Z = 2 for the Ca4Bi6O13compound.

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.

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