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_7716659
_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            'C29 H43 Co F6 N4 O9 S2'
_chemical_formula_weight         828.72
_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                 92.2917(19)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.1203(3)
_cell_length_b                   10.1625(5)
_cell_length_c                   24.1368(6)
_cell_measurement_reflns_used    15907
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      77.9540
_cell_measurement_theta_min      3.3890
_cell_volume                     3705.9(2)
_computing_cell_refinement       'CrysAlisPro 1.171.42.71a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.71a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.71a (Rigaku OD, 2022)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1082
_diffrn_reflns_av_unetI/netI     0.0596
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            38802
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.601
_diffrn_reflns_theta_min         4.722
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    5.439
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.885
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.42.71a (Rigaku Oxford Diffraction, 2022) 
Numerical absorption correction based on gaussian integration over 
a multifaceted crystal model 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.084
_exptl_crystal_size_mid          0.057
_exptl_crystal_size_min          0.021
_refine_diff_density_max         1.462
_refine_diff_density_min         -0.560
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     504
_refine_ls_number_reflns         6762
_refine_ls_number_restraints     234
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0906
_refine_ls_R_factor_gt           0.0768
_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^)+(0.1237P)^2^+5.4762P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2102
_refine_ls_wR_factor_ref         0.2206
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5542
_reflns_number_total             6762
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt01655f2.cif
_cod_data_source_block           MZ-7-65_recrystallize_faces2
_cod_depositor_comments
'Adding full bibliography for 7716656--7716662.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7716659
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.670
_shelx_estimated_absorpt_t_max   0.899
_shelx_res_checksum              35785
_shelx_hkl_checksum              25483