Crystal and molecular structure of dinickel(II) (S,S)-ethylenediamine-N,N'-disuccinate heptahydrate

1979 ◽  
Vol 44 (4) ◽  
pp. 1070-1079 ◽  
Author(s):  
František Pavelčík ◽  
Viktor Kettmann ◽  
Jaroslav Majer
Keyword(s):  
Complex Anion ◽  
Least Squares Method ◽  
Crystal And Molecular Structure ◽  
Heavy Atom ◽  
Crystal Water ◽  
Orthorhombic System ◽  
Space Symmetry ◽  
Hexadentate Ligand ◽  
Space Symmetry Group ◽  
Heavy Atom Method

[Ni2(S,S)-EDDS].7 H2O structure has been solved by the heavy atom method and by the least squares method at R = 0.058; the substance crystallizes in orthorhombic system and space symmetry group P212121 with the lattice parameters a = 0.9904 (5), b = 1.2477 (8), c = 1.6036 (17) nm. The crystal structure is composed of the binuclear units Ni2(H2O)5[(S,S)-EDDS] and molecules of crystal water. The anion [(S,S)-EDDS]4- coordinates to Ni(II) as a stereospecific hexadentate ligand, the six-membered β-alanine rings being situated in equatorial plane of the coordination polyhedron, the glycine rings being axial. Absolute configuration of the complex anion is (OC-6-13-A).

Crystal and molecular structure of the tetradecahydrate of cobalt(II) (R,S)-ethylenediamine-N,N'-disuccinato-cobaltate(III)

1980 ◽  
Vol 45 (6) ◽  
pp. 1766-1774 ◽  
Author(s):  
František Pavelčík ◽  
Jiřina Soldánová ◽  
Jaroslav Majer
Keyword(s):  
Molecular Structure ◽  
Oxygen Atom ◽  
Least Squares Method ◽  
Crystal And Molecular Structure ◽  
Heavy Atom ◽  
Cobalt Atom ◽  
Carboxyl Groups ◽  
Water Molecules ◽  
Crystal Water ◽  
Heavy Atom Method

Crystals of Co3((R,S)-EDDS)2 . 14 H2O are monoclinic with lattice parameters a = 1.1393, b = 1.1856, c = 1.5267 nm, β = 114.6°. The space group is P21/c, Z = 2. The structure was solved by the heavy atom method and refined by the least squares method to R = 0.082. The crystals are composed of binuclear [CO2((R,S-EDDS)2]2- anions, [CO(OH2)6]2+ cations and crystal water molecules. The cobalt atom in [Co2((R,S)-EDDS)2]2- is coordinated octahedrally by two nitrogen atoms and three oxygen atoms from different carboxyl groups in a single [(R,S)-EDDS]4- molecule and one oxygen atom from a neighbouring [(R,S)-EDDS]4- molecule. The [Co(OH2)6]2+ cation is coordinated octahedrally.

The crystal and molecular structure of calcium (S,S)-ethylenediamine-N,N'-disuccinatoferrate octahydrate

1983 ◽  
Vol 48 (5) ◽  
pp. 1376-1389 ◽  
Author(s):  
František Pavelčík ◽  
Viktor Kettmann
Keyword(s):  
Molecular Structure ◽  
Oxygen Atom ◽  
Absolute Configuration ◽  
Iron Atom ◽  
Least Squares Method ◽  
Crystal And Molecular Structure ◽  
Heavy Atom ◽  
Carboxyl Groups ◽  
Hexadentate Ligand ◽  
Heavy Atom Method

Crystals of Ca[Fe((S,S)-EDDS)]2.8 H2O are monoclinic with lattice parameters of a = 1.0284, b = 0.8403, c = 2.1273 nm, β = 116.04°. The space group is Pc, Z = 2. The structure was solved by the heavy atom method and refined by the least squares method to give R = 0.057. The crystals consist of [Fe(III) ((S,S)-EDDS)]- anions, hydrated Ca2+ cations and molecules of water of crystallization. The iron atoms are coordinated by two nitrogen atoms and four oxygen atom of the carboxyl groups of the hexadentate ligand. The coordination polyhedron of the iron atom forms a deformed octahedron. The absolute configuration of the complex is (O,C-6-13-A) for the (S,S) absolute ligand configuration.

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.

The crystal and molecular structure of bis(ethylenediamine) copper(II) selenocyanate

1983 ◽  
Vol 48 (10) ◽  
pp. 2893-2902 ◽  
Author(s):  
Viktor Vrábel ◽  
Jan Lokaj ◽  
Ján Garaj
Keyword(s):  
Least Squares Method ◽  
Crystal And Molecular Structure ◽  
Heavy Atom ◽  
Selenium Atom ◽  
Special Position ◽  
Full Matrix ◽  
A Value ◽  
Square Planar ◽  
Heavy Atom Method ◽  
Coordination Plane

The crystal structure of [Cu(en)2](SeCN)2 was solved by the heavy atom method and refined by the least squares method using the full matrix and anisotropic thermal parameters to a value of R = 0.063 for 660 observed reflections. The crystals are triclinic , with a space group of P1 and lattice parameters of a = 6.660(2), b = 9.360(2), c = 7.754(2) . 10-10 m, α = 129.22(2), β = 109.87(2) and γ = 92.38(2)°, Z = 1. The structure consists of discrete molecules that are centrosymmetric. The Cu(II) atom occupies a special position at the centre of symmetry and is coordinated by 4 nitrogen atoms from two bidentate ethylenediamine molecules: C-N 1.999(8) and 2.033(8) . 10-10 m and angle N1-Cu-N2, 84.1(3)°. The selenium atom in the SeCN group completes this square planar arrangement to form a deformed octahedron along the longer Cu...Se distance of 3.263(2) . 10-10 m. The ethylenediamine molecule has a non-symmetrical gauche arrangement with the carbon atoms C1 and C2 + 0.542 and -0.095 . 10-10 m above and below the N1-Cu-N2 coordination plane, respectively.

scholarly journals Crystal and Molecular Structure of the 1:1 Complex of Chloral Hydrate and 7-Bromo-2,3-dihydro-1-methyl-5-phenyl-1,4-benzodiazepin-2-one

1971 ◽  
Vol 49 (20) ◽  
pp. 3401-3404 ◽  
Author(s):  
R. F. Dunphy ◽  
H. Lynton
Keyword(s):  
Chloral Hydrate ◽  
Crystal And Molecular Structure ◽  
Heavy Atom ◽  
Unit Cell ◽  
Orthorhombic System ◽  
Cell Dimensions ◽  
Final Agreement ◽  
Unit Cell Dimensions ◽  
Heavy Atom Method ◽  
Atomic Parameters

The structure of a 1:1 complex of chloral hydrate and 7-bromo-2,3-dihydro-1-methyl-5-phenyl-1,4-benzodiazepin-2-one has been determined by the heavy atom method. The complex crystallizes in the orthorhombic system, space group Pbca, with unit cell dimensions a = 13.45(1), b = 26.74(2), c = 11.23(1) Å and 8 molecules in the unit cell. The 1:1 complex of chloral hydrate and diazepam, 7-chloro-2,3-dihydro-1-methyl-5-phenyl-1,4-benzodiazepin-2-one, is isomorphous with the above compound and has unit cell dimensions a = 13.43(1), b = 26.60(2), c = 11.20(1) Å. The final atomic parameters have been obtained from a block-diagonal least squares refinement using anisotropic thermal parameters. The final agreement residual for 575 observed reflections is R = 0.079.The structure consists of chains of chloral hydrate and Br-diazepam molecules linked by hydrogen bonds.

Crystal and molecular structure of carbonylcyanide-4-chlorophenylhydrazone(4-chlorophenylhydrazonopropanedinitrile)

1984 ◽  
Vol 49 (10) ◽  
pp. 2363-2370
Author(s):  
Viktor Vrábel ◽  
Ernest Šturdík ◽  
Michal Dunaj-Jurčo ◽  
Jan Lokaj ◽  
Ján Garaj
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Structural Analysis ◽  
Least Squares Method ◽  
Crystal And Molecular Structure ◽  
Heavy Atom ◽  
Diffraction Method ◽  
X Ray Diffraction ◽  
X Ray ◽  
Heavy Atom Method

The crystal structure of carbonylcyanide-4-chlorophenylhydrazone was solved by the single crystal X-ray diffraction method and interpreted by the heavy atom method. The compound crystallizes in the P21/c monoclinic group with 4 molecules per unit cell and with lattice parameters: a = 1.1843(3), b = 0.5944(1), c = 1.4922(3) nm and β = 117.92(2)°. The structure was refined by the least squares method for 1 078 observed reflections to a final value of R = 4.9%. The crystal structure consists of monomeric units, where hydrogen bonds were observed between atoms N3...H5 0.2193 nm and N3...H3 0.2404 nm between two molecules transformable through centre of symmetry -x, -y, -z. The name 4-chlorophenylhydrazonopropanedinitrile is recommended for the studied compound on the basis of this X-ray structural analysis.

The crystal and molecular structure of configurationally chiral unsym-fac-[N-(2-aminoethyl)-1,3-diaminopropane-(S)-aspartato]cobalt(III) perchlorate with dominating vicinal effect in its circular dichroism

1989 ◽  
Vol 54 (12) ◽  
pp. 3220-3229
Author(s):  
Jan Ondráček ◽  
Jaroslav Maixner ◽  
Bohumil Kratochvíl ◽  
Jana Ondráčková ◽  
František Jursík
Keyword(s):  
Molecular Structure ◽  
Crystal And Molecular Structure ◽  
Chelate Ring ◽  
Heavy Atom ◽  
Membered Ring ◽  
Cd Spectra ◽  
Hydrogen Atoms ◽  
Orthorhombic System ◽  
Anisotropic Temperature ◽  
Heavy Atom Method

The crystal and molecular structure of unsym1-fac-Λ-(δ, chair)-(S)-[Co(aepn)(S)-Asp]ClO4(trans-6,6) was solved by the heavy atom method. The positions of the non-hydrogen atoms and their anisotropic temperature parameters were refined on the basis of 1 935 observed reflections, yielding values of R = 0.121 and wR = 0.117, affected by the undertermined position of the oxygen atoms in the ClO4-> anion. The substance crystallizes in the orthorhombic system with space group P212121; Z = 4, a = 9.664(1), b = 11.805(1), c = 13.966(2) Å. The secondary atom of the triamine has S configuration, the conformation of the five-membered chelate ring approaches that of the asymmetrical δ envelope and the six-membered ring has chair configuration. Both conformations are deformed. The donor atoms deviate from the defined planes and thus form further sources of chirality (λ) contributing to the optical activity of the isomer. These deviations lead to the similarity of the CD spectra of the isomers.

Crystal structure of N-(2,6-dimethylphenyl)chloromaleinimide

1989 ◽  
Vol 54 (9) ◽  
pp. 2408-2414 ◽  
Author(s):  
Viktor Vrábel ◽  
Eleonóra Kellö ◽  
Jan Lokaj ◽  
Václav Konečný
Keyword(s):  
Crystal Structure ◽  
Least Squares ◽  
Least Squares Method ◽  
Heavy Atom ◽  
Diagonal Matrix ◽  
Lattice Parameters ◽  
Block Diagonal Matrix ◽  
Orthorhombic System ◽  
Heavy Atom Method ◽  
Block Diagonal

The crystal structure of N-(2,6-dimethylphenyl)chloromaleinimide solved by the heavy atom method was refined by the 9 x 9 block-diagonal matrix least-squares method to a final R value 0.08 for 1 147 observed diffractions. The compound crystallizes in the orthorhombic system with Pbca group and lattice parameters a = 13.622(4), b = 13.483(7), c = 12.768(6) Å, Z = 8. Monomeric units, between which interactions of type Cl···H-C and O···H-C occured, formed the crystal structure. Both moieties of the molecule, i.e. the phenyl and the five-membered maleinimide rings were found to be virtually planar and the central planes intersecting these rings form an angle 78.3°.

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.

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.

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