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_1514309
_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            'C20 H38 Co I N P2'
_chemical_formula_weight         540.28
_chemical_name_systematic
;
 ?
;
_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                 106.659(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.6128(5)
_cell_length_b                   9.7824(3)
_cell_length_c                   16.1191(5)
_cell_measurement_reflns_used    7677
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.75
_cell_measurement_theta_min      2.95
_cell_volume                     2358.55(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 'ACTA 50'
_diffrn_measured_fraction_theta_max 0.965
_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  0.0430
_diffrn_reflns_av_sigmaI/netI    0.0520
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10185
_diffrn_reflns_theta_full        'ACTA 50'
_diffrn_reflns_theta_max         66.75
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    17.274
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.4606
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       shard
_exptl_crystal_F_000             1100
_exptl_crystal_size_max          0.257
_exptl_crystal_size_mid          0.099
_exptl_crystal_size_min          0.046
_refine_diff_density_max         0.980
_refine_diff_density_min         -0.794
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         4039
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0340
_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^)+(0.0606P)^2^+0.2033P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0986
_refine_ls_wR_factor_ref         0.1026
_reflns_number_gt                3695
_reflns_number_total             4039
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c4sc00255e2.cif
_cod_data_source_block           sps165
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1514309