Cross-Coupling of Cobalt-Complexed Propargyl Radicals: Metal Core- and α- and γ-Aryl-Induced Chemo- and Diastereoselectivity†
Melikyan, Gagik G.; Floruti, Arthur; Devletyan, Lucin; Toure, Pogban; Dean, Norman; Carlson, Louis; Organometallics 26 (2007) 3173–; doi:10.1021/om070180m

data_4073222
_publ_section_title
;
 Cross-Coupling of Cobalt-Complexed Propargyl Radicals:&#x00A0; Metal
 Core- and \a- and \g-Aryl-Induced Chemo- and Diastereoselectivity&#x2020;
;
_journal_issue                   13
_journal_name_full               Organometallics
_journal_page_first              3173
_journal_paper_doi               10.1021/om070180m
_journal_volume                  26
_journal_year                    2007
_chemical_formula_sum            'C47 H26 Co4 O15'
_chemical_formula_weight         1066.40
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                69.733(6)
_cell_angle_beta                 71.212(6)
_cell_angle_gamma                66.574(7)
_cell_formula_units_Z            2
_cell_length_a                   11.0937(8)
_cell_length_b                   13.5833(10)
_cell_length_c                   17.9283(12)
_cell_measurement_reflns_used    61450
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.00
_cell_volume                     2271.5(3)
_computing_cell_refinement       Crysalis
_computing_data_collection       Crysalis
_computing_data_reduction        Crysalis
_computing_molecular_graphics    'ORTEP3 for windows'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SHELXS-97
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 31.92
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur3'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0538
_diffrn_reflns_av_sigmaI/netI    0.0252
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            61450
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         4.07
_exptl_absorpt_coefficient_mu    1.504
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.223
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.157
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     575
_refine_ls_number_reflns         10063
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.157
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0495
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0682P)^2^+2.2486P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1232
_refine_ls_wR_factor_ref         0.1255
_reflns_number_gt                9568
_reflns_number_total             10063
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om070180m-file003.cif
_cod_data_source_block           xrl060
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4073222