Molecular and crystal structure of tetrakis(dimethylformamide)-. mu. /sub 4/-oxohexa-. mu. -chlorotetracopper(II) at 260 and 100/sup 0/K
The crystal structure of Cu/sub 4/OCL/sub 6/(DMFA)/sub 4/ (I) has been determined at two temperatures: 260 (A) and 100/sup 0/K (B) (DAR-UM automatic diffractometer, lambdaCu, 1540 absolute value of F (IA), 1663 absolute value of F (IB), direct method, full-matrix anisotropic refinement to R = 0.062 (IA) and 0.065 (IB)). The crystals of complex I are monoclinic, the space group is I2/a, Z = 8, and the unit-cell parameters are: a = 40.940 (8), b = 15.878(6), c = 8.656(5) A, ..gamma.. = 79.40/sup 0/ (A); a = 40.655(8), b = 15.742(5), c = 8.538(4) A, ..gamma.. = 79.21/sup 0/ (B). In complex I the four Cu atoms are located at the vertices of a tetrahedron around the bridging ..mu../sub 4/-O atom and are also bound in pairs by the six bridging Cl atoms, which form an octahedron around the ..mu../sub 4/-O atom. In each Cu/sub 4/OCl/sub 6/(DMFA)/sub 4/ cluster the Cu atoms have trigonal-bipyramidal coordination. All the bipyramids have a common ..mu../sub 4/-O apex, the other apex is occupied by an oxygen atom of a DMFA molecule, and the equatorial planes are occupied by Cl atoms; the Cu-Cl distances are equal to 2.364 to 2.438 A, and the Cu-O distances are equal to 1.92 to 1.97 A. A special feature of the molecular structure of this cluster is the participation of only the DMFA(1) and DMFA(2) ligands in the formation of intramolecular C-H...Cl hydrogen bonds. The two other methine groups of the DMFA(3) and DMFA(4) ligands form intermolecular C-H...Cl hydrogen bonds. The temperature-induced changes in the molecular structure have a contradictory character: on the one hand, symmetrization of the bonds of the bridging oxygen atom is observed at 100/sup 0/K; at 260/sup 0/K the lengths of the Cu-O/sub br/ bonds differ (they range from 1.869 to 1.939 A), while at the lower temperature the lengths of these bonds are identical within the range of accuracy of the measurements (1.895-1.906 A).
- Research Organization:
- Institute of Chemical Physics, USSR
- OSTI ID:
- 6322544
- Journal Information:
- Sov. J. Coordinat. Chem.; (United States), Vol. 12:7; Other Information: Translated from Koordinatsionnaya Khimiya; 12: No.7, 991-999(Jul 1986)
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
36 MATERIALS SCIENCE
COPPER COMPLEXES
MOLECULAR STRUCTURE
MONOCLINIC LATTICES
BOND ANGLE
BOND LENGTHS
CATALYTIC EFFECTS
CHEMICAL BONDS
FORMAMIDE
INTERATOMIC DISTANCES
LATTICE PARAMETERS
LATTICE VIBRATIONS
LIGANDS
ORGANOMETALLIC COMPOUNDS
OXIDATION
OXYCHLORIDES
SPACE GROUPS
STRUCTURAL CHEMICAL ANALYSIS
TEMPERATURE DEPENDENCE
X-RAY DIFFRACTION
AMIDES
CHEMICAL REACTIONS
CHLORINE COMPOUNDS
COHERENT SCATTERING
COMPLEXES
CRYSTAL LATTICES
CRYSTAL STRUCTURE
DIFFRACTION
DIMENSIONS
DISTANCE
HALOGEN COMPOUNDS
LENGTH
ORGANIC COMPOUNDS
ORGANIC NITROGEN COMPOUNDS
OXYGEN COMPOUNDS
SCATTERING
TRANSITION ELEMENT COMPLEXES
400201* - Chemical & Physicochemical Properties
360602 - Other Materials- Structure & Phase Studies