Binuclear Oxidative Addition of Aryl Halides
Zhu, Di; Budzelaar, Peter H. M.; Organometallics 29 (2010) 5759–; doi:10.1021/om100811f

data_4067079
_publ_section_title
;
 Binuclear Oxidative Addition of Aryl Halides
;
_journal_issue                   22
_journal_name_full               Organometallics
_journal_page_first              5759
_journal_paper_doi               10.1021/om100811f
_journal_volume                  29
_journal_year                    2010
_chemical_formula_moiety         'C32 H34 Co N3'
_chemical_formula_sum            'C32 H34 Co N3'
_chemical_formula_weight         519.55
_chemical_name_common            'DIP cobalt(I) 4-methylphenyl complex'
_chemical_name_systematic
'(2.6-di-{1-(2,6-dimethylphenyl)ethyliminyl}pyriidine cobalt(I) 4-methylphenyl complex'
_chemical_properties_physical    'air-sensitive, moisture-sensitive'
_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                91.7982(10)
_cell_angle_beta                 93.3207(14)
_cell_angle_gamma                103.7817(14)
_cell_formula_units_Z            2
_cell_length_a                   8.3015(4)
_cell_length_b                   10.6604(6)
_cell_length_c                   15.9805(9)
_cell_measurement_reflns_used    4236
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.360
_cell_measurement_theta_min      2.297
_cell_volume                     1369.72(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker 4-circle, APEX dector'
_diffrn_measurement_method       'area detector \f and \w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_sigmaI/netI    0.0427
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10154
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.28
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.651
_exptl_absorpt_correction_T_max  0.968
_exptl_absorpt_correction_T_min  0.857
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker(2000) Tmin/max = 0.885250'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular needle fragment'
_exptl_crystal_F_000             548
_exptl_crystal_recrystallization_method Toluene/pentane
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.472
_refine_diff_density_min         -0.201
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         5096
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.948
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0556
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1342
_refine_ls_wR_factor_ref         0.1456
_reflns_number_gt                3961
_reflns_number_total             5096
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om100811f_si_002.cif
_cod_data_source_block           cen
_cod_database_code               4067079