Cobalt PNC(NHC) 'pincers': ligand dearomatisation, formation of dinuclear and N2 complexes and promotion of C-H activation.
Simler, Thomas; Braunstein, Pierre; Danopoulos, Andreas A.; Chemical communications (Cambridge, England) 52 (2016) 2717–2720; doi:10.1039/c5cc10121b

data_7118318
_publ_section_title
;
 Cobalt PNC(NHC) 'pincers': ligand dearomatisation, formation of dinuclear
 and N2 complexes and promotion of C-H activation.
;
_journal_issue                   13
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2717
_journal_page_last               2720
_journal_paper_doi               10.1039/c5cc10121b
_journal_volume                  52
_journal_year                    2016
_chemical_formula_moiety         'C37 H53 Br3 Co2 N3 O P'
_chemical_formula_sum            'C37 H53 Br3 Co2 N3 O P'
_chemical_formula_weight         944.38
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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-2013
_audit_update_record
;
2015-12-03 deposited with the CCDC.
2016-01-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.070(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.965(5)
_cell_length_b                   24.298(8)
_cell_length_c                   15.796(5)
_cell_measurement_reflns_used    2776
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      21.49
_cell_measurement_theta_min      2.33
_cell_volume                     5395(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1588
_diffrn_reflns_av_unetI/netI     0.2587
_diffrn_reflns_laue_measured_fraction_full 0.999
_diffrn_reflns_laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            52478
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.151
_diffrn_reflns_theta_min         1.608
_diffrn_source                   'fine focus sealed tube'
_exptl_absorpt_coefficient_mu    2.890
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.163
_exptl_crystal_description       prism
_exptl_crystal_F_000             1912
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_platon_squeeze_details
;
 The residual electron density was assigned to four molecules of the
 THF solvent [610/4 = 152 e per asymmetric unit; four molecules of
 C4H8O would give 160e].
;
_refine_diff_density_max         0.971
_refine_diff_density_min         -0.749
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.825
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     404
_refine_ls_number_reflns         13146
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.825
_refine_ls_R_factor_all          0.2350
_refine_ls_R_factor_gt           0.0846
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1156P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2019
_refine_ls_wR_factor_ref         0.2428
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4081
_reflns_number_total             13146
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5cc10121b2.cif
_cod_data_source_block           pbad140826
_cod_depositor_comments
'Adding full bibliography for 7118318--7118321.cif.'
_cod_database_code               7118318
_shelx_estimated_absorpt_t_min   0.569
_shelx_estimated_absorpt_t_max   0.671
_shelxl_version_number           2013-4
_shelx_res_checksum              19853