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_7716660
_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            'C37 H63 Co F6 N4 O8 S2'
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_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
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_audit_update_record
;
2023-09-10 deposited with the CCDC.	2024-07-17 downloaded from the CCDC.
;
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_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
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_diffrn_reflns_av_R_equivalents  0.0755
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_Laue_measured_fraction_full 0.978
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_diffrn_source                   'micro-focus sealed X-ray tube'
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_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.42.86a (Rigaku Oxford Diffraction, 2023) 
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'
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_exptl_crystal_description       block
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         3783
_refine_ls_number_restraints     1402
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.1078
_refine_ls_R_factor_gt           0.0907
_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^+4.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2310
_refine_ls_wR_factor_ref         0.2429
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2914
_reflns_number_total             3783
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt01655f2.cif
_cod_data_source_block           MZ-7-80_OEt_faces4_a
_cod_depositor_comments
'Adding full bibliography for 7716656--7716662.cif.'
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               7716660
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.360
_shelx_estimated_absorpt_t_max   0.724
_shelx_res_checksum              21494
_shelx_hkl_checksum              98011