Crystal and molecular structure of a platinum(0) complex of cyclooctyne

1980 ◽  
Vol 33 (6) ◽  
pp. 1373 ◽  
Author(s):  
GB Robertson ◽  
PO Whimp
Keyword(s):  
Molecular Structure ◽  
Crystal And Molecular Structure ◽  
Three Dimensional ◽  
Space Group ◽  
X Ray ◽  
Coordination Sites ◽  
Square Planar ◽  
R Factors ◽  
Normal Bond ◽  
Least Squares Techniques

The crystal and molecular structure of a platinum(0) complex of cyclooctyne, [(coct)Pt(PPh3)2], has been determined from three- dimensional X-ray data collected by counter methods. The complex crystallizes in the space group P21/n [a non-standard setting of space group P21/c (C2h5, No. 14)], with a 20.660(9), b 12.299(5), c 15.470(7) Ǻ, β 110.26(2)°, Z 4. The structure was solved by conventional Patterson and Fourier methods and was refined by block-diagonal least-squares techniques to weighted and unweighted R-factors of 0.048 and 0.047 respectively, for the 4733 unique reflections with I/σ(I) ≥ 3.0. The molecule is essentially square planar about the 'central' platinum atom, with the triphenylphosphine groups occupying cis coordination sites. The Pt-C distances are equal within experimental error [2.034(9) and 2.037(9) Ǻ] and compare favourably with the corresponding distances in the platinum(0)-cyclohexyne and -cycloheptyne analogues. The acetylenic C=C distance is 1.279(13) Ǻ and shows the normal bond lengthening consequent upon coordination.

The Crystal and Molecular Structure of Dichloro(acetylacetonato)-2,2′-bipyridylindium(III)

1974 ◽  
Vol 52 (22) ◽  
pp. 3793-3798 ◽  
Author(s):  
J. G. Contreras ◽  
F. W. B. Einstein ◽  
D. G. Tuck
Keyword(s):  
Molecular Structure ◽  
Least Squares ◽  
Crystal And Molecular Structure ◽  
Three Dimensional ◽  
Space Group ◽  
X Ray ◽  
Bond Lengths ◽  
R Factor ◽  
Chloride Ligands ◽  
Least Squares Techniques

The molecular structure of dicholoro(acetylacetonato)-2,2′-bipyridylindium(III) has been determined from three dimensional X-ray data collected by counter methods. The structure has been refined by least-squares techniques to a conventional R factor of 4.3% for the 3524 observed reflections. Crystals of Cl2In(acac)(bipy) are monoclinic, a = 11.340(3), b = 12.198(3), c = 14.330(3) Å, β = 120.25(2)°, z = 4, space group P21/c. The chloride ligands are cis, with In—Cl at distances of 2.443(1) and 2.394(1) Å; the In—O bond lengths are 2.124(3) and 2.164(3) Å, and the In—N bond distances are 2.276(4) and 2.299(4) Å.

Die Kristall- und Molekülstruktur von β -Bromo(2-diäthylaminoäthanolato)kupfer(ll) / The Crystal and Molecular Structure of β-Bromo(2-diethylaminoethanolato)copper(II)

1975 ◽  
Vol 30 (1-2) ◽  
pp. 14-18 ◽  
Author(s):  
R. Mergehenn ◽  
L. Merz ◽  
W. Haase
Keyword(s):  
Molecular Structure ◽  
Least Squares ◽  
Crystal And Molecular Structure ◽  
Three Dimensional ◽  
Unit Cell ◽  
Triclinic Space Group ◽  
Polymeric Structure ◽  
Space Group ◽  
X Ray

The crystal and molecular structure of β-bromo(diethylaminoethanolato)copper(II) has been determined from three dimensional X-ray diffractometer data. The compound crystallizes in the triclinic space group Pï with one dimer in a unit cell of dimensions α=10.180(II), b=7.999(9), c=6.227(7) Å and a=110.69(4), β=103.12(4), γ=73.82(4)[°]. The structure was refined by least-squares methods using 1944 independent reflexions to give a final R-index of 0,05. The molecule consists of dimeric Cu2O2-units with Cu—O distances of 1.900(4) Å and 1.914(4) A, respectively. The dimers are additional bridged by bromines, so that a “polymeric” structure results; Cu—Br distances are 2.357(2) and 3.660(2) A, respectively. The Cu—Cu distances are 3.003(2) (oxygen bridges) and 4.506(2) Å (bromine bridges).

The crystal and molecular structure of aqua-bis(ethylenediamine)cupric-tris(cyano)-selenocyanatodicuprate

1982 ◽  
Vol 47 (10) ◽  
pp. 2623-2632 ◽  
Author(s):  
Viktor Vrábel ◽  
Jan Lokaj ◽  
Ján Garaj ◽  
František Pavelčík
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Structural Analysis ◽  
Least Squares Method ◽  
Crystal And Molecular Structure ◽  
Three Dimensional ◽  
Monoclinic System ◽  
Space Group ◽  
X Ray ◽  
Triclinic System

The crystal structure of [Cu(H2O)(en)2][Cu2(CN)3(SeCN)] was solved by single crystal X-ray structural analysis in the triclinic system with a space group of P1 and in the monoclinic system with a space group of C2. In the triclinic system the unit cell has dimensions of a = 0.8445(3), b = 0.7903(3), c = 0.8444(3) nm, α = 119.58(2), β = 118.59(2) and γ = 93.63(3)° and, in the monoclinic system, a = 1.3331(4), b = 0.8670(2), c = 0.8267(3), β = 122.60(2)°. The structure was refined by the least squares method to final value of R = 5.5% in the triclinic system and R = 7.8% in the monoclinic system. The coordination sphere around the Cu(II) atom is square pyramidal, formed of two ethylenediamine molecules and one water molecule. The Cu(I) atoms are tetrahedrally coordinated by bridging SeCN and CN ligands to form infinite three-dimensional chains. The SeCN group is bonded to the Cu(I) atoms through the Se atom at distances of 0.2731(3) and 0.2745(3) nm.

The Crystal and Molecular Structure of 3-Chloro-3-deoxy-1,2;5,6-di-O-isopropylidene-β-D-idose

1972 ◽  
Vol 50 (1) ◽  
pp. 93-98 ◽  
Author(s):  
F. W. B. Einstein ◽  
K. N. Slessor
Keyword(s):  
Molecular Structure ◽  
Furan Ring ◽  
Crystal And Molecular Structure ◽  
Three Dimensional ◽  
Orthorhombic Space Group ◽  
X Ray ◽  
R Factor ◽  
A Cell ◽  
The Mean ◽  
Least Squares Techniques

The crystal and molecular structure of 3-chloro-3-deoxy-1,2;5,6-di-O-isopropylidene-β-D-idose has been determined from three dimensional X-ray data collected by counter methods. The structure was refined by full-matrix least-squares techniques to a conventional R factor of 5.7% for the 817 observed reflections. The compound crystallizes in the orthorhombic space group P212121 with four molecules in a cell of dimensions a = 9.744(6), b = 26.76(2), c = 5.403(3) Å.The structure analysis has served to confirm the site of halogenation and that it occurs stereospecifically. The conformation of the furan ring is an envelope arrangement with C(4) displaced from the mean plane.

The crystal and molecular structure of trans-chloro(3-hydroxypropyl-N,N-dimethylaininocarbene)-bis(dimethylphenylphosphine)platinum(II) hexafluorophosphate

1978 ◽  
Vol 56 (12) ◽  
pp. 1602-1609 ◽  
Author(s):  
Robert F. Stepaniak ◽  
Nicholas C. Payne
Keyword(s):  
Molecular Structure ◽  
Bond Length ◽  
Crystal And Molecular Structure ◽  
Three Dimensional ◽  
Orthorhombic Space Group ◽  
X Ray ◽  
R Factor ◽  
Square Planar ◽  
Cell Dimensions ◽  
Cation Coordination

The crystal and molecular structure of trans-chloro(3-hydroxypropyl-N,N-dimethylaminocarbene)bis(dimethylphenylphosphine)platinum(II) hexafluorophosphate has been determined from three-dimensional X-ray data collected on an automated four circle diffractometer using CuKα radiation. The compound crystallizes in the orthorhombic space group Pna21, with Z = 4, and cell dimensions a = 14.403(2), b = 12.631(2), and c = 16.151(2) Å. Full matrix least-squares refinement on F gave a final conventional R factor of 0.047 for 3442 observations with I > 3σ(I). The cation coordination geometry is square planar, with the carbene ligand lying approximately perpendicular to the plane. The Pt—Cl bond length is 2.356(4) Å and the Pt—C(carbene) distance is 1.978(12) Å. The C(carbene)—N bond length is 1.293(16) Å. These dimensions are discussed in terms of the trans influences of the carbene and chloride ligands and the bonding in the carbene species.

Crystal and molecular structure of (RS,RS)-Tetraammine(4,5-dihydroxy-4,5-dimethyl-1-pyrroline-2-carboxylato)cobalt(III) perchlorate

1975 ◽  
Vol 28 (10) ◽  
pp. 2129 ◽  
Author(s):  
GB Robertson ◽  
PO Whimp
Keyword(s):  
Molecular Structure ◽  
Hydrogen Atom ◽  
Crystal And Molecular Structure ◽  
Three Dimensional ◽  
Methyl Groups ◽  
Monoclinic Space Group ◽  
Hydrogen Atoms ◽  
Steric Strain ◽  
X Ray ◽  
R Factors

The structure of a cobalt(III) tetraammine complex of 4,5-dihydroxy- 4,5-dimethyl-1-pyrroline-2-carboxylic acid (abbreviated as hmpc), (RS,RS)-[Co(NH3)4(hmpc)] (ClO4)2,H2O, has been determined from three- dimensional X-ray data collected by counter methods. Crystals are monoclinic, space group P21/c, with a 11.984(5), b 8.836(4), c 19.609(7) Ǻ, β 110.58(2)�, Z 4. The structure has been refined to weighted and unweighted R-factors of 0.068 and 0.063, respectively, for the 1616 independent reflections with I/σ(I) ≥ 3.0. Hydrogen atoms could not be located and have not been included in the scattering model. There is considerable steric strain within the substituted pyrroline ligand, and the C=N distance is 1.293(8) Ǻ. Surprisingly, the methyl groups in the 4- and 5-positions are in a cisoid configuration (the torsion angle for the methyl groups about the 4-5 bond is 39.5�), and consequently the hydroxyl oxygen atoms are close [O-O distance, 2.583(8) Ǻ]; this suggests that there may be a bridging hydrogen atom.

The crystal and molecular structure of cis-dichloro(2,2′-o-phenylenebisbenzothiazole)copper(II)

1979 ◽  
Vol 57 (11) ◽  
pp. 1368-1371 ◽  
Author(s):  
Richard G. Ball ◽  
James Trotter
Keyword(s):  
Molecular Structure ◽  
Crystal And Molecular Structure ◽  
Coordination Geometry ◽  
Full Matrix ◽  
X Ray ◽  
Square Planar ◽  
The Mean ◽  
Final Agreement ◽  
Cl Atoms ◽  
Least Squares Techniques

The molecular structure of cis-dichloro(2,2′-o-phenylenebisbenzothiazole)copper(II) has been determined by single crystal X-ray diffractometry. The crystal is monoclinic, P21/n, a = 8.408(1), b = 15.819(1), c = 14.229(2) Å, β = 93.19(1)°, and Z = 4. The structure has been refined by full-matrix least-squares techniques on F, using 3316 unique reflections for which F2 > 3σ(F2), to a final agreement factor of 0.028. The complex adopts an approximately square planar coordination geometry with the Cu bound to two cis Cl atoms and the N atoms of the chelating benzothiazole ligand. The mean Cu—N and Cu—Cl distances are 2.016(6) and 2.217(6) Å, respectively.

Cyclische Diazastannylene, X [1] Die Kristall-und Molekülstruktur eines Moleküls mit verzerrt-würfelförmigem Sn4N3O-Käfig / Cyclic Diazastannylenes, X [1] The Crystal and Molecular Structure of a Molecule with a Distorted Cube-Shaped Sn4N3O-Cage

1981 ◽  
Vol 36 (2) ◽  
pp. 144-149 ◽  
Author(s):  
M. Veith ◽  
. Recktenwald
Keyword(s):  
Molecular Structure ◽  
Oxygen Atom ◽  
Crystal And Molecular Structure ◽  
Three Dimensional ◽  
Point Symmetry ◽  
Mean Values ◽  
Space Group ◽  
X Ray ◽  
Tert Butyl ◽  
Cell Dimensions

Abstract The crystal and molecular structure of (me3CN)3(me3A1O)Sn4 has been determined from three-dimensional X-ray data (4-circle diffractometer, R - 0.048). The crystals are mono-clinic, space group P2i/c, with cell dimensions a = 1017.4(5), b - 1488.5(7), c = 1748(1) pm, β-91.5(1)° and Z - 4. The molecules approach 3m point-symmetry and include a Sn4N3O-cage, the atoms occupying the corners of a distorted cube formed by two, differently sized, interpenetrating concentric tetrahedra of tin and nitrogen/oxygen atoms. The nitrogen atoms are attached to tert-butyl groups, whereas the oxygen atom of the cage acts as a base towards the aluminiumtrimethyl group. Typical bond distances and angles (mean values) are: Sn-N = 219.9, Sn-0 = 220.3 pm; N-Sn-N = 81.2°; N-Sn-0 = 79.0°; Sn-N-Sn = 98.8° and Sn-O-Sn -100.2°.

Structure cristalline et moléculaire du cyclopentadiényle-carbonyle-bistriphénylphosphine-manganèse (benzénate), MnC5H5CO[P(C6H5)3]2•C6H6

1974 ◽  
Vol 52 (7) ◽  
pp. 1140-1146 ◽  
Author(s):  
Claude Barbeau ◽  
Ram Janam Dubey
Keyword(s):  
Molecular Structure ◽  
Least Squares ◽  
Crystal And Molecular Structure ◽  
Three Dimensional ◽  
Unit Cell ◽  
Electrostatic Repulsion ◽  
Triclinic Space Group ◽  
Space Group ◽  
X Ray ◽  
Distance Formula

The crystal and molecular structure of cyclopentadienylcarbonyl-bis(triphenylphosphine)-manganese(benzenate), MnC5H5CO[P(C6H5)3]2•C6H6, has been obtained from analysis of three dimensional X-ray data obtained with a precession camera. The red, rectangular crystals are triclinic, space group [Formula: see text] and have a unit cell with the following parameters: a = 9.83(2) Å, b = 14.79(1) Å, c = 11.36(2) Å, α = 69.44(8)°, β = 66.48(8)°, γ = 67.57(10)°, and z = 2. The final residual factor is 0.087 for the 4554 independent reflections used in the least squares refinement. The structure consists of individual molecules of Mn(C5H5)CO[P(C6H5)3]2. The distance [Formula: see text] is 2.16(1) Å. The coordinate CO (Mn—C: 1.748(9) Å, C—O: 1.172(11) Å) is perpendicular to the plane of the phosphorous and manganese atoms.The important characteristic is the angle P—Mn—P of 104(1)° (Mn—P: 2.237(3) Å). The angular opening of 14° is considered to be a consequence of an electrostatic repulsion between the two donor P atoms. [Journal translation]

Crystal structure of biphenylenyliodonium[bis(phenylsulphonyl)] methylsulphonylmethylide, C28H21IO6S3

1994 ◽  
Vol 209 (6) ◽  
Author(s):  
A. P. Bozopoulos ◽  
C. A. Kavounis ◽  
G. A. Stergioudis ◽  
P. J. Rentzeperis ◽  
A. Varvoglis
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Least Squares ◽  
Title Compound ◽  
Crystal And Molecular Structure ◽  
Three Dimensional ◽  
Triclinic Space Group ◽  
Space Group ◽  
X Ray ◽  
Computer Controlled

AbstractThe crystal and molecular structure of the title compound (BPIS hereafter) has been determined from three-dimensional X-ray data, measured on a computer-controlled STOE AED 2 diffractometer. The structure is triclinic Space groupThe structure was solved by Patterson and Fourier syntheses and refined by least-squares calculations to a finalTwo I-C

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