A mononuclear cobalt(III) carboxylate complex with a fully O-based coordination sphere: CoIII-O bond homolysis and controlled radical polymerisation from [Co(acac)2(O2CPh)]
Michelas, Maxime; Daran, Jean-Claude; Saquet, Alix; Fliedel, Christophe; Poli, Rinaldo; Dalton Transactions  (2023) –; doi:10.1039/D3DT00910F

data_7712897
_publ_section_title
;
 A mononuclear cobalt(III) carboxylate complex with a fully O-based
 coordination sphere: CoIII-O bond homolysis and controlled radical
 polymerisation from [Co(acac)2(O2CPh)]
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT00910F
_journal_year                    2023
_chemical_formula_sum            'C17 H19 Co O6'
_chemical_formula_weight         378.25
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-04-20 deposited with the CCDC.	2023-04-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.533(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.8167(9)
_cell_length_b                   12.0499(11)
_cell_length_c                   13.5182(11)
_cell_measurement_reflns_used    1065
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      70.0670
_cell_measurement_theta_min      5.5520
_cell_volume                     1713.0(3)
_computing_cell_refinement       'CrysAlisPro '
_computing_data_collection       'CrysAlisPro (Rigaku Oxford-Diffraction, 2021)'
_computing_data_reduction        'CrysAlisPro '
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996); ORTEP-3 for Windows (Farrugia, 1997)
PLATON (Spek et al., 2009)
;
_computing_publication_material  'SHELXL-2018 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXt (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      130(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1978
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1133
_diffrn_reflns_av_unetI/netI     0.0885
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6407
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.680
_diffrn_reflns_theta_max         71.292
_diffrn_reflns_theta_min         5.583
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    8.118
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42477
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_description       flattened
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.366
_refine_diff_density_min         -2.292
_refine_diff_density_rms         0.184
_refine_ls_extinction_coef       0.0009(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.827
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     114
_refine_ls_number_reflns         1655
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.827
_refine_ls_R_factor_all          0.2088
_refine_ls_R_factor_gt           0.1552
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4498
_refine_ls_wR_factor_ref         0.5302
_reflns_number_gt                975
_reflns_number_total             1655
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt00910f2.cif
_cod_data_source_block           MM-120
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7712897
_shelx_estimated_absorpt_t_min   0.268
_shelx_estimated_absorpt_t_max   0.793
_shelx_res_checksum              52467
_shelx_hkl_checksum              18550