Oxidative addition and C‒H activation chemistry with a PNP pincer-ligated cobalt complex
Semproni, Scott P.; Hojilla Atienza, Crisita Carmen; Chirik, Paul J.; Chemical Science 5 (2014) 1956–; doi:10.1039/c4sc00255e

data_1514310
_publ_section_title
;
 Oxidative addition and C--H activation chemistry with a PNP
 pincer-ligated cobalt complex
;
_journal_issue                   5
_journal_name_full               'Chemical Science'
_journal_page_first              1956
_journal_paper_doi               10.1039/c4sc00255e
_journal_volume                  5
_journal_year                    2014
_chemical_formula_sum            'C37 H49 Co N P2'
_chemical_formula_weight         628.64
_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                75.4940(10)
_cell_angle_beta                 74.1280(10)
_cell_angle_gamma                64.0320(10)
_cell_formula_units_Z            2
_cell_length_a                   10.4893(2)
_cell_length_b                   11.4272(2)
_cell_length_c                   16.7767(3)
_cell_measurement_reflns_used    9434
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.36
_cell_measurement_theta_min      4.77
_cell_volume                     1718.98(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 'ACTA 50'
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0177
_diffrn_reflns_av_sigmaI/netI    0.0210
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13542
_diffrn_reflns_theta_full        'ACTA 50'
_diffrn_reflns_theta_max         66.62
_diffrn_reflns_theta_min         4.77
_exptl_absorpt_coefficient_mu    4.967
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.6404
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2008/1 (Bruker AXS)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       diamond
_exptl_crystal_F_000             670
_exptl_crystal_size_max          0.121
_exptl_crystal_size_mid          0.103
_exptl_crystal_size_min          0.051
_refine_diff_density_max         0.320
_refine_diff_density_min         -0.230
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         5749
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0288
_refine_ls_R_factor_gt           0.0273
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0391P)^2^+0.6201P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0696
_refine_ls_wR_factor_ref         0.0706
_reflns_number_gt                5515
_reflns_number_total             5749
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c4sc00255e2.cif
_cod_data_source_block           sps155
_cod_original_cell_volume        1718.98(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1514310