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 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 the Synthetic Intermediate, 2-Bromo-3-methoxy-5-hydroxy-5,6,7,8,9,10,13,14-octahydro-8-methyl-10,13-N-acetylaminomethano-phenanthrene, C19H24O3NBr

1973 ◽  
Vol 51 (16) ◽  
pp. 2637-2638 ◽  
Author(s):  
H. Lynton ◽  
P. Y. Siew
Keyword(s):  
Crystal And Molecular Structure ◽  
Heavy Atom ◽  
Monoclinic Space Group ◽  
Asymmetric Unit ◽  
Full Matrix ◽  
Cell Dimensions ◽  
Ring Nitrogen ◽  
Unit Cell Dimensions ◽  
Synthetic Intermediate ◽  
Heavy Atom Method

Crystals of the synthetic intermediate, 2-bromo-3-methoxy-5-hydroxy-5,6,7,8,9,10,13,14-octahydro-8-methyl-10,13-N-acetyl aminomethano-phenanthrene, C19H24O3NBr, are monoclinic, space group P21/n, unit cell dimensions a = 10.62(1), b = 14.47(2), c = 23.88(2) Å, β = 99.4(2)°, z = 8 with two molecules in the asymmetric unit. The structure was solved by the heavy atom method and refined by full matrix least squares to R = 0.096 for 2120 observed reflections. The conformation was found to be cis at the junction between rings A and B making further cyclization to obtain an A ring nitrogen bridge not possible.

The crystal and molecular structure of gold tris(fluorosulfate)

1991 ◽  
Vol 69 (3) ◽  
pp. 391-396 ◽  
Author(s):  
H. Willner ◽  
S. J. Rettig ◽  
J. Trotter ◽  
F. Aubke
Keyword(s):  
Molecular Structure ◽  
Crystal And Molecular Structure ◽  
Heavy Atom ◽  
Gold Atom ◽  
Coordination Geometry ◽  
Full Matrix ◽  
Distorted Octahedral Coordination ◽  
Square Planar ◽  
Distorted Octahedral Coordination Geometry ◽  
Distorted Octahedral

Single crystals of gold(III) tris(fluorosulfate) are obtained by recrystallization from bis(fluorosulfuryl) peroxide, S2O6F2, under O2 pressure. The crystals of [Au(SO3F)3]2 are monoclinic, a = 9.700(4), b = 9.222(2), c = 10.810(4)Å, β = 94.43(3)°, Z = 2, space group P21/a. The structure was solved by heavy atom methods and was refined by full-matrix least-squares procedures, R(F) = 0.038 and Rw(F) = 0.050 for 1491 reflections with I ≥ 3σ(I). The structure consists of centrosymmetric [Au(SO3F)3]2 dimers containing two bidentate, symmetrically bridging and four monodentate, terminal SO3F ligands. The Au(III) ions have square-planar coordination geometry with bridging Au—O = 2.020(7) and 2.016(6) Å, and terminal Au—O = 1.959(7) and 1.956(9) Å. The dimeric [Au(SO3F)3]2 units are linked in the solid state by weak Au—O interactions (2.757(8) and 2.960(7) Å), resulting in a distorted octahedral coordination geometry about each gold atom. Key words: gold(III) tris(fluorosulfate), crystal structure.

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 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.

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.

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.

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