Unusual Redox Chemistry of Ytterbium Carbazole–Bis(oxazoline) Compounds: Oxidative Coupling of Primary Phosphines by an Ytterbium Carbazole–Bis(oxazoline) Dialkyl
Zou, Jin; Berg, David J.; Oliver, Allen; Twamley, Brendan; Organometallics 32 (2013) 6532–; doi:10.1021/om400861d

data_4081988
_publ_section_title
;
 Unusual Redox Chemistry of Ytterbium Carbazole--Bis(oxazoline) Compounds:
 Oxidative Coupling of Primary Phosphines by an Ytterbium
 Carbazole--Bis(oxazoline) Dialkyl
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              6532
_journal_paper_doi               10.1021/om400861d
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         'C40 H64 N4 O3 Si2 Yb'
_chemical_formula_sum            'C40 H64 N4 O3 Si2 Yb'
_chemical_formula_weight         878.17
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.291(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.0731(11)
_cell_length_b                   20.486(2)
_cell_length_c                   19.0196(19)
_cell_measurement_reflns_used    9288
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.41
_cell_measurement_theta_min      2.45
_cell_volume                     4288.5(7)
_computing_cell_refinement       'Bruker SAINT v8.18C'
_computing_data_collection       'Bruker APEX-II v2012-2.0'
_computing_data_reduction        'Bruker SAINT v8.18C'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       'combination of \w and \f-scans '
_diffrn_radiation_monochromator  'Bruker TRIUMPH curved-graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0200
_diffrn_reflns_av_sigmaI/netI    0.0095
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            116889
_diffrn_reflns_theta_full        28.44
_diffrn_reflns_theta_max         28.44
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    2.275
_exptl_absorpt_correction_T_max  0.9168
_exptl_absorpt_correction_T_min  0.5840
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS, Sheldrick, 2008'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablet
_exptl_crystal_F_000             1816
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.619
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     472
_refine_ls_number_reflns         10792
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0179
_refine_ls_R_factor_gt           0.0148
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0183P)^2^+2.6254P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0357
_refine_ls_wR_factor_ref         0.0370
_reflns_number_gt                9944
_reflns_number_total             10792
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400861d_si_010.cif
_cod_data_source_block           uvic1224
_cod_original_cell_volume        4288.6(7)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4081988