Radical Mechanisms in the Reaction of Organic Halides with Diiminepyridine Cobalt Complexes
Zhu, Di; Korobkov, Ilia; Budzelaar, Peter H. M.; Organometallics 31 (2012) 3958–; doi:10.1021/om300182c

data_4078268
_publ_section_title
;
 Radical Mechanisms in the Reaction of Organic Halides with
 Diiminepyridine Cobalt Complexes
;
_journal_issue                   10
_journal_name_full               Organometallics
_journal_page_first              3958
_journal_paper_doi               10.1021/om300182c
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         'C28 H32 Co N3'
_chemical_formula_sum            'C28 H32 Co N3'
_chemical_formula_weight         469.50
_chemical_name_systematic
'{2,6-[1-(2,6-dimethylphenylimino)ethyl]pyridine}cobalt(I) pi-allyl complex'
_chemical_properties_physical    'air-sensitive, moisture-sensitive'
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      56
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.1003(11)
_cell_length_b                   30.6877(18)
_cell_length_c                   8.3627(5)
_cell_measurement_reflns_used    4833
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.594
_cell_measurement_theta_min      2.2585
_cell_volume                     4901.7(5)
_computing_cell_refinement       'APEX2 software suite'
_computing_data_collection       'APEX2 software suite'
_computing_data_reduction        'APEX2 software suite'
_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 D8 three-circle diffractometer with an APEX-II CCD detector'
_diffrn_measurement_method       'area detector \f and \w scan'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         rotating-anode
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1230
_diffrn_reflns_av_sigmaI/netI    0.0630
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            27619
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.26
_exptl_absorpt_coefficient_mu    0.720
_exptl_absorpt_correction_T_max  0.9970
_exptl_absorpt_correction_T_min  0.7845
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular fragment'
_exptl_crystal_F_000             1984
_exptl_crystal_recrystallization_method 'toluene, hexane'
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.359
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         4558
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.0930
_refine_ls_R_factor_gt           0.0435
_refine_ls_shift/su_max          0.052
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0815P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1069
_refine_ls_wR_factor_ref         0.1443
_reflns_number_gt                2816
_reflns_number_total             4558
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300182c_si_001.cif
_cod_data_source_block           di
_cod_database_code               4078268