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_7118321
_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         'C33 H45 Co N5 P'
_chemical_formula_sum            'C33 H45 Co N5 P'
_chemical_formula_weight         601.64
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 113.151(8)
_cell_angle_gamma                90
_cell_formula_units_Z            8
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_cell_length_b                   15.695(5)
_cell_length_c                   18.634(7)
_cell_measurement_reflns_used    2699
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      22.31
_cell_measurement_theta_min      2.38
_cell_volume                     6906(4)
_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'
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_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_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  0.0636
_diffrn_reflns_av_unetI/netI     0.0870
_diffrn_reflns_laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_k_max       20
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_diffrn_reflns_number            25053
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.101
_diffrn_reflns_theta_min         1.558
_diffrn_source                   'fine focus sea'
_exptl_absorpt_coefficient_mu    0.571
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_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_description       prism
_exptl_crystal_F_000             2560
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_platon_squeeze_details
;
 The residual electron density was assigned to half a molecule of the
 pentane solvent [158/8 = 20 e per asymmetric unit; half a molecule
 of C5H12 would give 21e].
;
_refine_diff_density_max         0.566
_refine_diff_density_min         -0.481
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_refine_ls_extinction_method     none
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_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^)+(0.0641P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1230
_refine_ls_wR_factor_ref         0.1398
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_reflns_number_gt                4545
_reflns_number_total             8379
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 7118318--7118321.cif.'
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_shelx_estimated_absorpt_t_min   0.870
_shelx_estimated_absorpt_t_max   0.919
_shelxl_version_number           2013-4
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