Single-Electron Oxidation of Monomeric Copper(I) Alkyl Complexes: Evidence for Reductive Elimination through Bimolecular Formation of Alkanes
Goj, Laurel A.; Blue, Elizabeth D.; Delp, Samuel A.; Gunnoe, T. Brent; Cundari, Thomas R.; Petersen, Jeffrey L.; Organometallics 25 (2006) 4097–; doi:10.1021/om060409i

data_4075619
_publ_section_title
;
 Single-Electron Oxidation of Monomeric Copper(I) Alkyl Complexes:&#x00A0;
 Evidence for Reductive Elimination through Bimolecular Formation of
 Alkanes
;
_journal_issue                   17
_journal_name_full               Organometallics
_journal_page_first              4097
_journal_paper_doi               10.1021/om060409i
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C20 H43 Cu O2 P2'
_chemical_formula_weight         441.02
_chemical_name_common            (dtbpe)Cu(OAc)
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.396(1)
_cell_angle_beta                 98.581(1)
_cell_angle_gamma                99.305(1)
_cell_formula_units_Z            6
_cell_length_a                   15.1868(9)
_cell_length_b                   15.6168(9)
_cell_length_c                   16.0275(10)
_cell_measurement_reflns_used    6821
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.68
_cell_volume                     3652.4(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_sigmaI/netI    0.0650
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25773
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         1.38
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.039
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1428
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.36
_refine_diff_density_max         0.525
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     715
_refine_ls_number_reflns         16190
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0434
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0601P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1122
_refine_ls_wR_factor_ref         0.1262
_reflns_number_gt                11468
_reflns_number_total             16190
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om060409isi20060512_043953.cif
_cod_data_source_block           bg606ccd
_cod_database_code               4075619