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_4089188
_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            'C43 H62 Co I N O2.5 P3'
_chemical_formula_weight         911.67
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 91.872(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.3095(4)
_cell_length_b                   29.5956(15)
_cell_length_c                   16.2463(6)
_cell_measurement_reflns_used    20623
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      65.95
_cell_measurement_theta_min      2.25
_cell_volume                     4473.8(3)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.913
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Stoe StadiVari'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.1048
_diffrn_reflns_av_unetI/netI     0.1287
_diffrn_reflns_Laue_measured_fraction_full 0.913
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            21498
_diffrn_reflns_point_group_measured_fraction_full 0.913
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         65.483
_diffrn_reflns_theta_min         3.104
_exptl_absorpt_coefficient_mu    9.708
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_description       cubic
_exptl_crystal_F_000             1888
_refine_diff_density_max         0.751
_refine_diff_density_min         -0.746
_refine_diff_density_rms         0.129
_refine_ls_extinction_coef       0.00120(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.866
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         7383
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.866
_refine_ls_R_factor_all          0.1205
_refine_ls_R_factor_gt           0.0624
_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^)+(0.0841P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1406
_refine_ls_wR_factor_ref         0.1672
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3818
_reflns_number_total             7383
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om6b00884_si_002.cif
_cod_data_source_block           sun16
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C43 H62 Co I N O2.50 P3'
_cod_database_code               4089188
_shelxl_version_number           2013-4
_shelx_res_checksum              16414
_shelx_hkl_checksum              34531