Metal- <i>versus</i> ligand-centered reactivity of a cobalt-phenylenediamide complex with electrophiles.
Zou, Minzhu; Kuruppu, Sewwandi; Emge, Thomas J.; Waldie, Kate M.; Dalton transactions (Cambridge, England : 2003) 53 (2024) 13174–13183; doi:10.1039/d4dt01655f

data_7716662
_publ_section_title
;
 Metal- <i>versus</i> ligand-centered reactivity of a
 cobalt-phenylenediamide complex with electrophiles.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13174
_journal_page_last               13183
_journal_paper_doi               10.1039/d4dt01655f
_journal_volume                  53
_journal_year                    2024
_chemical_formula_sum            'C76 H118 Co3 N8 O5'
_chemical_formula_weight         1400.57
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-09-10 deposited with the CCDC.	2024-07-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.974(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.9962(13)
_cell_length_b                   24.752(2)
_cell_length_c                   21.489(2)
_cell_measurement_reflns_used    2127
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.59
_cell_measurement_theta_min      2.19
_cell_volume                     7434.5(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  SHELXL-2014/7
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0500
_diffrn_reflns_av_unetI/netI     0.0551
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            65920
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.229
_diffrn_reflns_theta_min         1.645
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.715
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6933
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SAINT (SADABS)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_description       block
_exptl_crystal_F_000             3004
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.987
_refine_diff_density_min         -0.645
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     857
_refine_ls_number_reflns         20123
_refine_ls_number_restraints     1400
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0781
_refine_ls_R_factor_gt           0.0527
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0580P)^2^+3.2000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1214
_refine_ls_wR_factor_ref         0.1348
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14871
_reflns_number_total             20123
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt01655f2.cif
_cod_data_source_block           mz_4_55_0m
_cod_depositor_comments
'Adding full bibliography for 7716656--7716662.cif.'
_cod_original_cell_volume        7434.6(12)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7716662
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              18900
_shelx_hkl_checksum              59153