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_7118320
_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         'C66 H90 Co2 N8 P2'
_chemical_formula_sum            'C66 H90 Co2 N8 P2'
_chemical_formula_weight         1175.25
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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-2013
_audit_update_record
;
2015-12-03 deposited with the CCDC.
2016-01-04 downloaded from the CCDC.
;
_cell_angle_alpha                66.340(2)
_cell_angle_beta                 84.429(2)
_cell_angle_gamma                66.370(2)
_cell_formula_units_Z            2
_cell_length_a                   14.8520(12)
_cell_length_b                   16.6741(13)
_cell_length_c                   18.3766(15)
_cell_measurement_reflns_used    4625
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      22.72
_cell_measurement_theta_min      2.47
_cell_volume                     3807.8(5)
_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 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  triumph
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0942
_diffrn_reflns_av_unetI/netI     0.1644
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            48347
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.042
_diffrn_reflns_theta_min         1.213
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.515
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6053
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
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_exptl_crystal_density_diffrn    1.025
_exptl_crystal_description       block
_exptl_crystal_F_000             1252
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.060
_platon_squeeze_details
;
The residual electron density was assigned to three molecules of the
pentane solvent [226/2 = 116 e per asymmetric unit; three molecules
of C5H12 would give 126 e]. 
;
_refine_diff_density_max         3.240
_refine_diff_density_min         -0.679
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.882
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     699
_refine_ls_number_reflns         18344
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.882
_refine_ls_R_factor_all          0.1670
_refine_ls_R_factor_gt           0.0796
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1090P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1847
_refine_ls_wR_factor_ref         0.2122
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8029
_reflns_number_total             18344
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5cc10121b2.cif
_cod_data_source_block           pbts150115
_cod_depositor_comments
'Adding full bibliography for 7118318--7118321.cif.'
_cod_database_code               7118320
_shelx_estimated_absorpt_t_min   0.861
_shelx_estimated_absorpt_t_max   0.970
_shelxl_version_number           2013-4
_shelx_res_checksum              95736