Crystal and molecular structure of 3-mercapto-1,3-diphenylprop-2-en-1-one by X-ray and neutron diffraction

1976 ◽  
pp. 249 ◽  
Author(s):  
Leslie F. Power ◽  
Kenneth E. Turner ◽  
Francis H. Moore
Keyword(s):  
Molecular Structure ◽  
Neutron Diffraction ◽  
Crystal And Molecular Structure ◽  
X Ray

The Crystal and Molecular Structure of Chloro-mer-Tris(dimethylphenylphosphine)-cis-dihydridoiridium(III) by X-Ray and Neutron Diffraction

1988 ◽  
Vol 41 (5) ◽  
pp. 641 ◽  
Author(s):  
GB Robertson ◽  
PA Tucker
Keyword(s):  
Molecular Structure ◽  
Neutron Diffraction ◽  
Single Crystal ◽  
Least Squares ◽  
Crystal And Molecular Structure ◽  
Monoclinic Space Group ◽  
Neutron Data ◽  
Full Matrix ◽  
Space Group ◽  
X Ray

The structure of mer-(Pme2Ph)3Cl-cis-H2IrIII (1) has been determined by single-crystal X-ray and neutron diffraction analyses. Crystals are monoclinic, space group P21, with a 11.476(4), b 14.069(5), c 8.286(3)Ǻ, β 92.45(1)° and Z 2. Full-matrix least-squares analyses converged 0.022 for 7773 X-ray data and R(F2) = 0.062 for 1538 neutron data. Ir -H [1.557(11)Ǻ trans to Cl, 1.603(10) Ǻ trans to P] and Ir -P distances [2.292(1)Ǻ trans to P, 2.328(1)Ǻ trans to H] both exhibit trans lengthening effects. Consistent with the increased hydride content the Ir -P distances in (1) are c. 0.04 Ǻ shorter than for the corresponding bonds in its dichloro monohydrido analogues and c. 0.08 Ǻ shorter than those in the trichloride . In contrast Ir-Cl [2.505(1)Ǻ] is not significantly different to the corresponding distance (2.504 Ǻ av.) in mer -(PMe2Ph)3-cis-Cl2HIrIII.

The Crystal and Molecular Structure of trans-Dichloro-mer-tris(dimethylphenyl-phosphine)hydridoiridium(III) by X-Ray and Neutron Diffraction

1987 ◽  
Vol 40 (6) ◽  
pp. 1043 ◽  
Author(s):  
GB Robertson ◽  
PA Tucker
Keyword(s):  
Molecular Structure ◽  
Neutron Diffraction ◽  
Crystal And Molecular Structure ◽  
Heavy Atom ◽  
Monoclinic Space Group ◽  
Neutron Data ◽  
Mean Values ◽  
X Ray ◽  
Hydride Ligand ◽  
The Difference

The crystal and molecular structure of mer -(PMe2Ph)3H- trans-Cl2IrIII (1) has been determined by single-crystal X-ray and neutron diffraction analyses. Crystals are monoclinic, space group P1, with a 8.91 9(4), b 9.895(4), c 12.269(6) �, α 70.33(4), β 81.75(4), γ 88.26(4)�, Z 2. The structure was solved by conventional heavy atom methods and refined by full-matrix least-squares analyses to final R values of 0.067 (X-ray data, R = ∑// Fo/-/Fc2/∑Fo/, 7516 independent reflections) and 0.086 (neutron data, R = ∑/Fo2- Fc2/∑ Fo2 2290 independent reflections). Weighted mean values for metal-ligand distances are Ir -P(trans to H) 2.365(2) �, Ir -P(trans to PMe2Ph) 2.329(2) � and Ir -Cl(trans to Cl) 2.402(2) and 2.364(2) �. The iridium-hydrogen bond [1.616(7) �] is trans-lengthened, vis-a-vis Ir -H trans to Cl, by c. 0.05 �. The difference in the mutually trans Ir -Cl bond lengths is ascribed to the inequivalence of intramolecular non-bonding interactions. The Ir -P(trans to PMe2Ph) bond length in (1) is shorter than that in mer -(PMe2Ph)Cl3IrIII. The smaller steric requirement of the hydride ligand in (1) allows the mutually trans phosphines to move away from their cis neighbour. In turn, the phosphines approach the metal more closely to compensate for the decreased phosphine substituent-phosphine substituent non-bonding interactions.

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