Cobalt-Carbon Bond Formation Reaction via Ligand Reduction of Porphycene-Cobalt(II) Complex and Its Noninnocent Reactivity.
Koide, Taro; Aritome, Isao; Saeki, Tatsuya; Morita, Yoshitsugu; Shiota, Yoshihito; Yoshizawa, Kazunari; Shimakoshi, Hisashi; Hisaeda, Yoshio; ACS omega 3 (2018) 4027–4034; doi:10.1021/acsomega.8b00239

data_4516010
_publ_section_title
;
 Cobalt-Carbon Bond Formation Reaction via Ligand Reduction of
 Porphycene-Cobalt(II) Complex and Its Noninnocent Reactivity.
;
_journal_issue                   4
_journal_name_full               'ACS omega'
_journal_page_first              4027
_journal_page_last               4034
_journal_paper_doi               10.1021/acsomega.8b00239
_journal_volume                  3
_journal_year                    2018
_chemical_formula_moiety         'C48 H54 Co1.5 N6'
_chemical_formula_sum            'C48 H54 Co1.5 N6'
_chemical_formula_weight         803.39
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'APEX2 v2010.1-2'
_cell_angle_alpha                98.7670(10)
_cell_angle_beta                 92.4010(10)
_cell_angle_gamma                94.1990(10)
_cell_formula_units_Z            2
_cell_length_a                   5.2108(3)
_cell_length_b                   17.0359(10)
_cell_length_c                   21.6439(13)
_cell_measurement_reflns_used    4632
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      29.9351
_cell_measurement_theta_min      2.4655
_cell_volume                     1891.05(19)
_computing_cell_refinement       'SAINT V7.68A (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       'Phi and omega scans'
_diffrn_radiation_monochromator  Graphite
_diffrn_radiation_source         'fine-focas sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0520
_diffrn_reflns_av_sigmaI/netI    0.0657
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            27552
_diffrn_reflns_theta_full        29.13
_diffrn_reflns_theta_max         29.13
_diffrn_reflns_theta_min         0.95
_exptl_absorpt_coefficient_mu    0.711
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.71
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1132
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.511
_refine_diff_density_min         -0.544
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     508
_refine_ls_number_reflns         10111
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0823
_refine_ls_R_factor_gt           0.0468
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0121P)^2^+1.9958P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0798
_refine_ls_wR_factor_ref         0.0902
_reflns_number_gt                6921
_reflns_number_total             10111
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ao8b00239_si_001.cif
_cod_data_source_block           I
_cod_database_code               4516010