The Structure of Bis(isopropylxanthato)nickel(II)

1994 ◽  
Vol 59 (3) ◽  
pp. 616-619 ◽  
Author(s):  
Zdeněk Trávníček ◽  
Richard Pastorek ◽  
Jaromír Marek
Keyword(s):  
Heavy Atom ◽  
Space Group ◽  
Planar Configuration ◽  
Heavy Atom Method

The structure of [Ni(i-PrXa)2] (i-Pr = i-C3H7, Xa = S2CO-) was solved by the heavy-atom method and refined anisotropically to R = 0.044 for 985 unique observed reflections. The compound crystallizes in the P21/c space group with a = 8.879(2), b = 6.086(1), c = 13.203(3) Å, β = 94.74(3)°, V = 711.0(3) Å3, T = 296 K, Z = 2. The molecule contains the NiS4 chromophore with an approximately planar configuration of the four sulfur atoms around the Ni(II). The Ni atom is located in the centre of symmetry.

Determination of the structure of bis(propyldithiocarbamate)nickel(II)

1990 ◽  
Vol 55 (4) ◽  
pp. 1010-1014 ◽  
Author(s):  
Jiří Kameníček ◽  
Richard Pastorek ◽  
František Březina ◽  
Bohumil Kratochvíl ◽  
Zdeněk Trávníček
Keyword(s):  
Molecular Structure ◽  
Title Compound ◽  
Crystal And Molecular Structure ◽  
Heavy Atom ◽  
Unit Cell ◽  
Monoclinic Space Group ◽  
Planar Configuration ◽  
Compound C ◽  
Heavy Atom Method

The crystal and molecular structure of the title compound (C8H16N2NiS4) was solved by the heavy atom method and the structure was refined anisotropically to a final R factor of R = 0.029 (wR = 0.037) for 715 observed reflections. The crystal is monoclinic, space group P21/c with a = 948.3(2), b = 776.9(2), c = 1 167.4(2) pm, β = 125.14(2)°, Z = 2. The molecule contains two four-membered NiSCS rings of approximately planar configuration with the Ni atom situated at a centre of symmetry. The molecules are arranged in chains along the c-axis of the unit cell.

Structure of Sodium Hydrogen Selenite-Selenious Acid Adduct (1:3), NaHSeO3.3H2SeO3

1992 ◽  
Vol 57 (11) ◽  
pp. 2309-2314 ◽  
Author(s):  
Josef Loub ◽  
Zdeněk Mička ◽  
Jana Podlahová ◽  
Karel Malý ◽  
Jürgen Kopf
Keyword(s):  
Hydrogen Bonds ◽  
Title Compound ◽  
Heavy Atom ◽  
Selenious Acid ◽  
Space Group ◽  
Sodium Hydrogen ◽  
Heavy Atom Method ◽  
Acid Adduct ◽  
Oxygen Atoms

Structure of sodium hydrogen selenite-selenious acid (1:3) was solved by heavy-atom method and refined anisotropically to R = 0.098 for 1223 unique observed reflections. The title compound crystallizes in the Pc space group with a = 5.756(2), b = 4.911(2), c = 20.010(5) Å, β = 100.48(3)°, V = 556(1) Å3, T = 293 K, (a = 5.763(2), b = 4.878(1), c = 20.03(1) Å, β = 100.48(3)°, V = 554(1) Å3, T = 173 K), Z = 2. The structure consist of HSeO3- anions, molecules of selenious acid and Na+ cations which are octahedrally coordinated with oxygen atoms. The structure is stabilized by a system of hydrogen bonds.

Structure of the Tris(diallyldithiocarbamate)cobalt(III) Complex

1992 ◽  
Vol 57 (2) ◽  
pp. 332-338 ◽  
Author(s):  
Eleonóra Kellö ◽  
Jan Lokaj ◽  
Viktor Vrábel
Keyword(s):  
Least Squares ◽  
Metal Atom ◽  
Least Squares Method ◽  
Heavy Atom ◽  
Distorted Octahedron ◽  
Monoclinic System ◽  
Space Group ◽  
Twofold Axis ◽  
Diagonal Approximation ◽  
Heavy Atom Method

The structure of [Co{S2CN(CH2-CH=CH2)2}3] was determined by the heavy atom method, all nonhydrogen atoms being refined by anisotropic diagonal approximation using the least squares method to the value of R= 0.067 for 1 024 reflections with I ≥ 1.96σ(I). The substance is isostructural with [Fe{S2CN(CH2-CH=CH2)2}3], crystallizes in the monoclinic system, space group C2/c, lattice parameters a = 1.8763(9), b = 1.0209(5), c = 1.5402(7) nm, β = 106.18(4)°, Z = 4. Cobalt is coordinated by 3 dithiocarbamate ligands in the bidentate way, the average Co-S lenght is 0.2267(2) nm. The metal atom and two ligand atoms are located on the twofold axis. The CoS6 polyhedron is a trigonally distorted octahedron.

Crystal Structure of Adeninium Trichloromercurate(II),

1975 ◽  
Vol 53 (15) ◽  
pp. 2345-2350 ◽  
Author(s):  
Monique Authier-Martin ◽  
André L. Beauchamp
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Least Squares ◽  
Title Compound ◽  
Heavy Atom ◽  
Chloride Ions ◽  
Water Molecules ◽  
Hydrogen Atoms ◽  
Space Group ◽  
Heavy Atom Method

The title compound belongs to space group P21/c with a = 23.99(1), b = 4.245(2), c = 25.98(1) Å, β = 117.58(7)°, and Z = 8. The structure was solved by the heavy-atom method and refined by block-diagonal least squares on 2589 independent observed reflections. All non-hydrogen atoms were refined anisotropically and some of the hydrogen atoms were located but their parameters were not refined. The final values of R and Rw were 0.042 and 0.047, respectively.The two nonequivalent mercury atoms have very similar environments. Two short Hg—Cl bonds (2.34–2.38 Å) at ∼ 165° define a quasi-molecular HgCl2 unit. Overall octahedral coordination is completed with two chloride ions at 2.76–2.84 Å and two chlorine atoms at 3.19–3.26 Å on neighboring HgCl2 quasi-molecules. HgCl6 octahedra share edges to form twofold ribbons in the b direction. This pattern of octahedra is identical with the onereported for β-NH4HgCl3. The cations are pairs of N(1)-protonated adenine molecules linked by two N(10)—H(10)… N(7) hydrogen bonds and stacked in the b direction. Water molecules act as acceptors in moderately strong hydrogen bonds with acidic protons H(1) and H(9) of adeninium ions. Other generally weaker hydrogen bonds exist between the various parts of the structure.

Chemistry of proximal π-bond systems. Part IV. The structure of 5,6-dimethylenebicyclo[2,2,1]hept-2-ene molybdenum tricarbonyl

1976 ◽  
Vol 54 (12) ◽  
pp. 1958-1966 ◽  
Author(s):  
Bryan F. Anderson ◽  
Glen B. Robertson ◽  
Douglas N. Butler
Keyword(s):  
Metal Atom ◽  
Heavy Atom ◽  
Least Square ◽  
Molybdenum Atom ◽  
Full Matrix ◽  
Space Group ◽  
Bond Lengths ◽  
R Factor ◽  
Heavy Atom Method

Crystals of 5,6-dimethylenebicyclo[2,2,1]hept-2-ene molybdenum tricarbonyl 1 (M = Mo) are monoclinic, a = 7.4451(3) Å, b = 13.5783(7) Å, c = 11.2691(4) Å, β = 92.593(3)°, Z = 4, space group P21/c. The structure was solved by the 'heavy atom' method and was refined by full-matrix least square procedures to a final R = 0.031. The weighted R factor was 0.051. Experimental bond lengths and angles are close to other reported values for bicyclo[2,2,1]hept-2-ene systems except for three major distortions in the triene ligand namely: the closing of the angles C(2)—C(1)—C(6) and C(3)—C(4)—C(5) by about 5.3°, the bending of the butadiene fragment plane C(8)—C(5)—C(6)—C(9) toward the metal atom by about 20° and the twisting of the terminal methylene hydrogens H(8i) and H(9i) out of the butadiene fragment plane (0.44 and 0.53 Å respectively) away from the molybdenum atom.

The synthesis, crystal and molecular structure of 1,1,3,3-tetramethylimidazolidinium diiodide methylene dichloride solvate, (C7H18N2)I2•CH2Cl2

1984 ◽  
Vol 62 (9) ◽  
pp. 1662-1665 ◽  
Author(s):  
Masood A. Khan ◽  
Clovis Peppe ◽  
Dennis G. Tuck
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Title Compound ◽  
Nmr Spectra ◽  
Crystal And Molecular Structure ◽  
Heavy Atom ◽  
Space Group ◽  
Simple Preparation ◽  
Methylene Dichloride ◽  
Heavy Atom Method

A simple preparation of the title compound, its crystal structure, and nmr spectra are reported. The compound crystallizes in the space group P21/n, with a = 8.109(2) Å, b = 16.183(4) Å, c = 11.968(4) Å, β = 93.45(2)°, V = 1567.7(7) Å−3, ρ = 1.987 g cm−3, Z = 4 (MoKα, λ = 0.71069 Å). The structure was solved by the heavy atom method and refined to the final R = 0.0415 for 1261 "observed" reflections. The structure consists of five-membered cyclic C7H18N22+ cations, iodide anions, and methylene dichloride molecules which are held loosely in the lattice.

The structure of (1-2:5-6-η-cycloocta-1,5-diene)-(η5-cyclopentadienyl)cobalt(I)

1990 ◽  
Vol 55 (10) ◽  
pp. 2447-2452 ◽  
Author(s):  
Jan Ondráček ◽  
Volker Schehlmann ◽  
Jaroslav Maixner ◽  
Bohumil Kratochvíl
Keyword(s):  
Heavy Atom ◽  
Title Complex ◽  
Strong Interactions ◽  
Monoclinic Space Group ◽  
Boat Conformation ◽  
Space Group ◽  
Heavy Atom Method

The structure of the title complex, C13H17Co(232.2), was determined by the heavy-atom method and anisotropically refined to the value R = 0.029 for 1 558 observed reflections (I > 1.96σ(I)). The substance crystallizes in the monoclinic space group P21/c; a = 12.6744(6), b = 7.3887(5), c = 11.4519(8) Å, β = 102.91(1)°, Z = 4. The molecule has the sandwich-arrangement, in which cycloocta-1,5-diene ring assumes the boat conformation. The bond distances to the Co atom, in the range of 2.010-2.025 Å, are short. The relatively strong interactions of the π-orbitals of the diolefin with the cyclopentadienyl-Co fragment is manifested in the elongation of the C=C bonds (1.411 and 1.412 Å).

The Crystal and Molecular Structure of sym-fac-(1,4,7-Triazaheptane)-(S)-aspartatocobalt(III) Diperchlorate Dihydrate

1994 ◽  
Vol 59 (5) ◽  
pp. 1052-1058 ◽  
Author(s):  
Jan Ondráček ◽  
Jana Ondráčková ◽  
Jaroslav Maixner ◽  
František Jursík
Keyword(s):  
Molecular Structure ◽  
Aspartic Acid ◽  
Crystal And Molecular Structure ◽  
Heavy Atom ◽  
Membered Ring ◽  
Boat Conformation ◽  
Hydrogen Atoms ◽  
Orthorhombic System ◽  
Anisotropic Temperature ◽  
Heavy Atom Method

The crystal and molecular structure of s-fac-[Co((S)-Asp)(dien)]ClO4 . HClO4 .2 H2O (dien = 1,4,7-triazaheptane) was solved by the heavy atom method. The position parameters of the non-hydrogen atoms and their anisotropic temperature parameters were refined based on 1 726 observed reflections with a final value of R = 0.073. The substance crystallizes in the orthorhombic system in the space group P212121, Z = 4, a = 8.506(1), b = 17.171(2), c = 13.277(1) Å. The structure involves hydrogen bonds between the O2, O4 and HN2 atoms of aspartic acid and the two molecules of water. The five-membered dien chelate rings take the asymmetric envelope conformations. The five-membered ring of (S)-aspartic acid possesses the symmetric envelope conformation whereas the six-membered ring exhibits the skew boat conformation.

Structure cristalline et moléculaire du cis-dithiocyanatobis(phénanthroline-1,10)mercure(II), Hg(SCN)2(C12H8N2)2

1974 ◽  
Vol 52 (16) ◽  
pp. 2923-2927 ◽  
Author(s):  
André L. Beauchamp ◽  
Bernard Saperas ◽  
Roland Rivest
Keyword(s):  
Heavy Atom ◽  
Octahedral Geometry ◽  
Van Der Waals Interactions ◽  
Distorted Octahedral Geometry ◽  
Triclinic Space Group ◽  
Bond Lengths ◽  
R Factor ◽  
Distorted Octahedral ◽  
Phenanthroline Ligands ◽  
Heavy Atom Method

The compound cis-Hg(SCN)2(Phen)2 belongs to the triclinic space group [Formula: see text] with a = 13.252(5), b = 11.077(4), c = 8.443(3) Å, α = 105.20(3), β = 83.25 (3), γ = 90.92(3)°, and Z = 2. The structure was solved by the heavy atom method and refined on 1718 independent reflections to an R factor of 0.069. The crystal contains discrete molecules, in which mercury is coordinated to four nitrogen atoms from two phenanthroline molecules and to two sulfur atoms from thiocyanate groups. These donor atoms define a distorted octahedral geometry around mercury. The Hg—N bond lengths are in the range 2.42(2)–2.52(2) Å, whereas the Hg—S bonds are equal to 2.622(8) and 2.582(8) Å. The molecules are packed in layers parallel to the (110) planes and the layers are held together by normal van der Waals interactions. Within the layers, the packing of the complex is characterized by parallel stacking of phenanthroline ligands at distances of ∼3.4 Å. The terminal nitrogen atoms of the thiocyanate groups are uncoordinated.

scholarly journals The crystal and molecular structure of the bis(N,N,N′,N′-tetramethylethanediamine) adduct of I(Br)InInBr2, In2Br3I•2C6H16N2, an indium–indium bonded molecule

1984 ◽  
Vol 62 (3) ◽  
pp. 601-605 ◽  
Author(s):  
Masood A. Khan ◽  
Clovis Peppe ◽  
Dennis G. Tuck
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Crystal And Molecular Structure ◽  
Heavy Atom ◽  
Orthorhombic Space Group ◽  
Trigonal Bipyramidal ◽  
Cell Dimensions ◽  
Unit Cell Dimensions ◽  
Heavy Atom Method ◽  
Distorted Trigonal Bipyramidal

The crystal structure of the title compound has been determined by the heavy atom method. The crystals are orthorhombic, space group Pbca, with unit cell dimensions a = 22.795(3) Å, b = 17.518(2) Å, c = 12.396(3) Å, Z = 8; R = 0.0409 for 1527 unique "observed" reflections. The structure is disordered, with each halogen site (X) occupied by 75% Br, 25% I. The molecule consists of two X2(tmen)In units (tmen = N,N,N′,N′-tetramethylethanediamine) with distorted trigonal bipyramidal geometry, joined by an In—In bond 2.775(2) Å in length.

Sign in / Sign up

Export Citation Format

Share Document