#------------------------------------------------------------------------------
#$Date: 2023-04-29 01:55:58 +0300 (Sat, 29 Apr 2023) $
#$Revision: 282915 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/28/7712897.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7712897
loop_
_publ_author_name
'Michelas, Maxime'
'Daran, Jean-Claude'
'Saquet, Alix'
'Fliedel, Christophe'
'Poli, Rinaldo'
_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       'ω 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+0.001xFc²λ³/sin(2θ)]^-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/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/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 > 2σ(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_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.268
_shelx_estimated_absorpt_t_max   0.793
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.500000 0.5111(2) 0.750000 0.0578(13) Uani 1 2 d S T P . .
O1 O 0.4270(10) 0.3771(8) 0.7918(7) 0.062(3) Uani 1 1 d . . . . .
O2 O 0.3678(11) 0.5036(8) 0.6321(9) 0.065(3) Uani 1 1 d . . . . .
O3 O 0.5982(10) 0.6213(8) 0.7037(8) 0.066(3) Uani 1 1 d . . . . .
C1 C 0.500000 0.3182(16) 0.750000 0.069(7) Uani 1 2 d S T P . .
C2 C 0.500000 0.1989(15) 0.750000 0.060(5) Uani 1 2 d S T P . .
C3 C 0.4087(15) 0.1408(12) 0.7853(11) 0.064(4) Uani 1 1 d . . . . .
H3 H 0.346137 0.180174 0.810159 0.076 Uiso 1 1 calc R U . . .
C4 C 0.4075(17) 0.0258(12) 0.7846(14) 0.074(5) Uani 1 1 d . . . . .
H4 H 0.343303 -0.013075 0.807855 0.089 Uiso 1 1 calc R U . . .
C5 C 0.500000 -0.0331(18) 0.750000 0.082(8) Uani 1 2 d S T P . .
H5 H 0.499999 -0.111920 0.749998 0.098 Uiso 1 2 calc R U P . .
C21 C 0.3608(16) 0.5695(11) 0.5568(11) 0.067(4) Uani 1 1 d . . . . .
C22 C 0.4450(18) 0.6498(12) 0.5480(14) 0.080(5) Uani 1 1 d . . . . .
H22 H 0.425800 0.695407 0.489078 0.096 Uiso 1 1 calc R U . . .
C23 C 0.5590(15) 0.6702(10) 0.6204(12) 0.064(4) Uani 1 1 d . . . . .
C24 C 0.2493(16) 0.5527(13) 0.4681(11) 0.069(4) Uani 1 1 d . . . . .
H24A H 0.273196 0.501758 0.419231 0.103 Uiso 1 1 calc R U . . .
H24B H 0.223966 0.624255 0.435011 0.103 Uiso 1 1 calc R U . . .
H24C H 0.178112 0.521334 0.492194 0.103 Uiso 1 1 calc R U . . .
C25 C 0.6520(18) 0.7571(13) 0.6006(15) 0.085(5) Uani 1 1 d . . . . .
H25A H 0.672410 0.808740 0.658182 0.128 Uiso 1 1 calc R U . . .
H25B H 0.613632 0.798122 0.538391 0.128 Uiso 1 1 calc R U . . .
H25C H 0.730055 0.720681 0.592541 0.128 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Co1 O2 174.5(6) . 2_656 ?
O2 Co1 O3 86.6(4) . 2_656 ?
O2 Co1 O3 97.3(4) 2_656 2_656 ?
O2 Co1 O3 97.3(4) . . ?
O2 Co1 O3 86.6(4) 2_656 . ?
O3 Co1 O3 91.1(7) 2_656 . ?
O2 Co1 O1 89.6(4) . 2_656 ?
O2 Co1 O1 85.8(4) 2_656 2_656 ?
O3 Co1 O1 167.8(5) 2_656 2_656 ?
O3 Co1 O1 100.9(5) . 2_656 ?
O2 Co1 O1 85.8(4) . . ?
O2 Co1 O1 89.6(4) 2_656 . ?
O3 Co1 O1 100.9(5) 2_656 . ?
O3 Co1 O1 167.8(5) . . ?
O1 Co1 O1 67.2(7) 2_656 . ?
O2 Co1 C1 87.2(3) . . ?
O2 Co1 C1 87.2(3) 2_656 . ?
O3 Co1 C1 134.5(4) 2_656 . ?
O3 Co1 C1 134.5(4) . . ?
O1 Co1 C1 33.6(3) 2_656 . ?
O1 Co1 C1 33.6(3) . . ?
C1 O1 Co1 89.9(10) . . ?
C21 O2 Co1 122.5(11) . . ?
C23 O3 Co1 121.9(9) . . ?
O1 C1 O1 113.0(17) 2_656 . ?
O1 C1 C2 123.5(8) 2_656 . ?
O1 C1 C2 123.5(8) . . ?
O1 C1 Co1 56.5(8) 2_656 . ?
O1 C1 Co1 56.5(8) . . ?
C2 C1 Co1 180.0 . . ?
C3 C2 C3 119(2) 2_656 . ?
C3 C2 C1 120.4(10) 2_656 . ?
C3 C2 C1 120.4(10) . . ?
C2 C3 C4 120.7(18) . . ?
C3 C4 C5 120.3(19) . . ?
C4 C5 C4 119(2) 2_656 . ?
O2 C21 C22 126.7(15) . . ?
O2 C21 C24 116.0(15) . . ?
C22 C21 C24 117.2(15) . . ?
C21 C22 C23 124.3(16) . . ?
O3 C23 C22 126.9(15) . . ?
O3 C23 C25 112.6(13) . . ?
C22 C23 C25 120.5(15) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O2 1.878(11) . ?
Co1 O2 1.878(11) 2_656 ?
Co1 O3 1.896(11) 2_656 ?
Co1 O3 1.896(11) . ?
Co1 O1 1.938(10) 2_656 ?
Co1 O1 1.938(10) . ?
Co1 C1 2.324(19) . ?
O1 C1 1.286(14) . ?
O2 C21 1.279(19) . ?
O3 C23 1.253(18) . ?
C1 C2 1.44(3) . ?
C2 C3 1.383(19) 2_656 ?
C2 C3 1.383(19) . ?
C3 C4 1.39(2) . ?
C4 C5 1.39(2) . ?
C21 C22 1.35(2) . ?
C21 C24 1.502(18) . ?
C22 C23 1.40(2) . ?
C23 C25 1.52(2) . ?
