Formation of 2-Azaallyl Cobalt(I) Complexes by Csp3‒H Bond Activation
Xing, Junyang; Sun, Hongjian; Xue, Benjing; Li, Xiaoyan; Fuhr, Olaf; Fenske, Dieter; Organometallics 36 (2017) 975–; doi:10.1021/acs.organomet.6b00884

data_4089185
_publ_section_title
;
 Formation of 2-Azaallyl Cobalt(I) Complexes by Csp3--H Bond Activation
;
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              975
_journal_paper_doi               10.1021/acs.organomet.6b00884
_journal_volume                  36
_journal_year                    2017
_chemical_formula_sum            'C32 H39 Co N P3'
_chemical_formula_weight         589.48
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                94.46(3)
_cell_angle_beta                 93.61(3)
_cell_angle_gamma                105.93(3)
_cell_formula_units_Z            2
_cell_length_a                   8.3387(17)
_cell_length_b                   11.621(2)
_cell_length_c                   15.844(3)
_cell_measurement_reflns_used    20623
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      65.95
_cell_measurement_theta_min      2.25
_cell_volume                     1466.2(5)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.858
_diffrn_measurement_device_type  'bruker P4'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0994
_diffrn_reflns_av_unetI/netI     0.1792
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.858
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            19469
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.858
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.241
_diffrn_reflns_theta_min         2.135
_exptl_absorpt_coefficient_mu    0.771
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_description       block
_exptl_crystal_F_000             620
_refine_diff_density_max         2.449
_refine_diff_density_min         -0.708
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.899
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         9658
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.899
_refine_ls_R_factor_all          0.1674
_refine_ls_R_factor_gt           0.0869
_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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1921
_refine_ls_wR_factor_ref         0.2262
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4432
_reflns_number_total             9658
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om6b00884_si_002.cif
_cod_data_source_block           sun44p-1
_cod_original_cell_volume        1466.2(6)
_cod_database_code               4089185
_shelxl_version_number           2013-4
_shelx_res_checksum              28027
_shelx_hkl_checksum              46668