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.

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.

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 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 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.

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.

Crystal and Molecular Structure of Dithiocyanato(triphenylarsine)mercury(II)

1975 ◽  
Vol 53 (22) ◽  
pp. 3383-3387 ◽  
Author(s):  
Joseph Hubert ◽  
André L. Beauchamp ◽  
Roland Rivest
Keyword(s):  
Molecular Structure ◽  
Least Squares ◽  
Coordination Number ◽  
Diffraction Data ◽  
Crystal And Molecular Structure ◽  
Heavy Atom ◽  
Monoclinic Space Group ◽  
X Ray Diffraction ◽  
X Ray ◽  
Heavy Atom Method

The crystal and molecular structure of dithiocyanato(triphenylarsine)mercury(II) has been determined from X-ray diffraction data. The crystals are monoclinic, space group P21/c, with a = 10.290(7), b = 21.199(23), c = 10.719(7) Å, β = 112.00(2)°, and Z = 4. The structure has been solved by the heavy-atom method and refined by block-diagonal least-squares calculations. The agreement factor R obtained for 2607 'observed' reflections is 0.030. The crystal consists of single molecules. The 'characteristic' coordination number of mercury is three, with two sulfur and one arsenic atoms at the apexes of a triangle. The nitrogen atoms of the thiocyanate groups are at 2.67 and 2.74 Å from the adjoining mercury atoms and therefore link the different molecules together.

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.

Crystal and Molecular Structure of the s-fac-[Co((S)-Asp)(medien)]ClO4 . H2O . HClO4 Isomer

1993 ◽  
Vol 58 (2) ◽  
pp. 335-342 ◽  
Author(s):  
Jan Ondráček ◽  
Jaroslav Maixner ◽  
Jana Ondráčková ◽  
František Jursík
Keyword(s):  
Molecular Structure ◽  
Crystal And Molecular Structure ◽  
Chelate Ring ◽  
Complex Cation ◽  
Heavy Atom ◽  
Boat Conformation ◽  
Membered Chelate Ring ◽  
Anisotropic Temperature ◽  
Hydroxonium Cation ◽  
Heavy Atom Method

The crystal and molecular structure of s-fac-[Co((S)-Asp)(medien)]ClO4 . H2O . HClO4 was elucidated by the heavy atom method. The positional parameters of the nonhydrogen atoms and their anisotropic temperature parameters were refined based on 2 474 observed reflection with final values of R = 0.0603 and wR = 0.0616. The substance crystallized in the orthorhombic system in the space group P212121, Z = 4, a = 8.536(1), b = 13.378(1), c = 16.899(2) Å. The structure comprises layers of the complex cation which alternate with layers containing two perchlorate anions and one hydroxonium cation. The five-membered chelate ring of 4-methyl-1,4,7-triazaheptane exist in the asymmetric λ, δ envelope conformations and the N-CH3 group of the triamine has the exo orientation. The five-membered ring of (S)-aspartic acid assumes the symmetric envelope conformation, the six-membered chelate ring, the skew boat conformation.

Crystal and molecular structure of the m-bromobenzoate derivative of bisnorquassin

1970 ◽  
Vol 48 (2) ◽  
pp. 307-311 ◽  
Author(s):  
H. Lynton
Keyword(s):  
Molecular Structure ◽  
Crystal And Molecular Structure ◽  
Heavy Atom ◽  
Unit Cell ◽  
Anisotropic Temperature ◽  
Cell Dimensions ◽  
Final Agreement ◽  
Unit Cell Dimensions ◽  
Heavy Atom Method ◽  
Atomic Parameters

The molecular structure of the m-bromobenzoate derivative of bisnorquassin, C27H27O7Br, has been determined by the heavy atom method. The compound crystallizes in the orthorhombic system, space group P212121, with unit cell dimensions a = 20.09 ± 0.02 Å, b = 14.63 ± 0.02 Å, c = 8.06 + 0.01 Å and 4 molecules in the unit cell. Final atomic parameters have been obtained from a blockdiagonal least-squares refinement using anisotropic temperature parameters. The final agreement residual for 1665 observed reflections is R = 0.107.The structure of bisnorquassin previously proposed by Findlay and Cropp, on the basis of spectroscopic and chemical evidence, is shown to be essentially correct.

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