Mono-N-heterocyclic carbene amido and alkyl complexes. Cobalt-mediated C-H activation and C-C coupling reactions involving benzyl ligands on a putative 3-coordinate intermediate.
Danopoulos, Andreas A.; Braunstein, Pierre; Dalton transactions (Cambridge, England : 2003) 42 (2013) 7276–7280; doi:10.1039/c3dt50197c

data_7021279
_publ_section_title
;
 Mono-N-heterocyclic carbene amido and alkyl complexes. Cobalt-mediated
 C-H activation and C-C coupling reactions involving benzyl ligands on a
 putative 3-coordinate intermediate.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7276
_journal_page_last               7280
_journal_paper_doi               10.1039/c3dt50197c
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C42 H52 Cl4 Co2 N4 O0'
_chemical_formula_weight         872.54
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 117.21
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.9613(4)
_cell_length_b                   12.2767(3)
_cell_length_c                   14.9613(4)
_cell_measurement_reflns_used    31637
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     2443.92(11)
_computing_cell_refinement       'DENZO & COLLECT'
_computing_data_collection       COLLECT
_computing_data_reduction        'DENZO & COLLECT'
_computing_molecular_graphics    ORTEP
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.872
_diffrn_measured_fraction_theta_max 0.871
_diffrn_measurement_device_type  'Bruker-Nonius Roper CCD on k goniostat'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0815
_diffrn_reflns_av_sigmaI/netI    0.1142
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22146
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    0.927
_exptl_absorpt_correction_T_max  0.8735
_exptl_absorpt_correction_T_min  0.8735
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.186
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             908
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_platon_squeeze_details
;
;
_refine_diff_density_max         0.804
_refine_diff_density_min         -1.220
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.868
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         4888
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.868
_refine_ls_R_factor_all          0.0994
_refine_ls_R_factor_gt           0.0729
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2243
_refine_ls_wR_factor_ref         0.2455
_reflns_number_gt                3481
_reflns_number_total             4888
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c3dt50197c.txt
_cod_data_source_block           CoSIMesClmuCl2
_cod_original_cell_volume        2443.94(11)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7021279