#------------------------------------------------------------------------------
#$Date: 2021-06-05 21:48:02 +0300 (Sat, 05 Jun 2021) $
#$Revision: 266066 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/69/7706906.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_7706906
loop_
_publ_author_name
'Møller, Mads Sondrup'
'Kongsted, Jacob'
'McKenzie, Christine J.'
_publ_section_title
;
 Preparation of organocobalt(iii) complexes via O₂ activation.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4819
_journal_page_last               4829
_journal_paper_doi               10.1039/d1dt00563d
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C24 H21 Co N2 O3'
_chemical_formula_sum            'C24 H21 Co N2 O3'
_chemical_formula_weight         444.36
_chemical_name_systematic
(N,N'-Ethylene-bis(salicylideneiminato))-benzoylmethyl-cobalt(iii)
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2020-11-20 deposited with the CCDC.	2021-03-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.878(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.9070(2)
_cell_length_b                   14.9544(2)
_cell_length_c                   13.0565(2)
_cell_measurement_reflns_used    8164
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.5010
_cell_measurement_theta_min      4.6950
_cell_volume                     1976.24(6)
_computing_cell_refinement       'CrysAlisPro 1.171.40.21a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.21a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.21a (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.2923
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_av_unetI/netI     0.0174
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            17982
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.626
_diffrn_reflns_theta_min         4.368
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    7.050
_exptl_absorpt_correction_T_max  0.901
_exptl_absorpt_correction_T_min  0.730
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.21a (Rigaku Oxford Diffraction, 2018)
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            brown
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_description       block
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.065
_exptl_crystal_size_mid          0.031
_exptl_crystal_size_min          0.022
_refine_diff_density_max         0.362
_refine_diff_density_min         -0.338
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         3994
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0277
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0319P)²+0.9731P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0672
_refine_ls_wR_factor_ref         0.0695
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3677
_reflns_number_total             3994
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00563d2.cif
_cod_data_source_block           mads_a_CCDC4
_cod_depositor_comments
'Adding full bibliography for 7706901--7706909.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7706906
_shelx_shelxl_version_number     2018/1
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.38813(2) 0.48244(2) 0.54279(2) 0.01883(8) Uani 1 1 d . . . . .
O1 O 0.55688(10) 0.42819(7) 0.56480(8) 0.0200(2) Uani 1 1 d . . . . .
O2 O 0.31031(10) 0.40386(7) 0.42350(9) 0.0217(2) Uani 1 1 d . . . . .
O3 O 0.13587(13) 0.34113(9) 0.57489(12) 0.0402(3) Uani 1 1 d . . . . .
N1 N 0.46968(14) 0.56357(9) 0.65878(11) 0.0234(3) Uani 1 1 d . . . . .
N2 N 0.23290(14) 0.54795(9) 0.51775(11) 0.0236(3) Uani 1 1 d . . . . .
C1 C 0.64791(15) 0.41625(10) 0.66611(12) 0.0206(3) Uani 1 1 d . . . . .
C2 C 0.73611(16) 0.34391(11) 0.68578(13) 0.0232(3) Uani 1 1 d . . . . .
H2 H 0.728041 0.303521 0.627460 0.028 Uiso 1 1 calc R U . . .
C3 C 0.83463(17) 0.33036(11) 0.78859(14) 0.0278(3) Uani 1 1 d . . . . .
H3 H 0.892617 0.280742 0.799978 0.033 Uiso 1 1 calc R U . . .
C4 C 0.84923(18) 0.38896(13) 0.87533(14) 0.0323(4) Uani 1 1 d . . . . .
H4 H 0.917043 0.379831 0.945645 0.039 Uiso 1 1 calc R U . . .
C5 C 0.76376(18) 0.46046(12) 0.85764(14) 0.0303(4) Uani 1 1 d . . . . .
H5 H 0.774266 0.501006 0.916329 0.036 Uiso 1 1 calc R U . . .
C6 C 0.66178(17) 0.47461(11) 0.75504(13) 0.0242(3) Uani 1 1 d . . . . .
C7 C 0.57861(17) 0.55279(11) 0.74086(13) 0.0249(3) Uani 1 1 d . . . . .
H7 H 0.606380 0.598411 0.795333 0.030 Uiso 1 1 calc R U . . .
C8 C 0.39476(18) 0.64738(11) 0.64229(14) 0.0276(3) Uani 1 1 d . . . . .
H8A H 0.414790 0.686362 0.589239 0.033 Uiso 1 1 calc R U . . .
H8AB H 0.417565 0.679857 0.713048 0.033 Uiso 1 1 calc R U . . .
C9 C 0.24984(18) 0.62147(11) 0.59734(15) 0.0299(4) Uani 1 1 d . . . . .
H9A H 0.222769 0.601663 0.658158 0.036 Uiso 1 1 calc R U . . .
H9AB H 0.194638 0.673293 0.560301 0.036 Uiso 1 1 calc R U . . .
C10 C 0.11991(17) 0.53560(11) 0.43992(14) 0.0263(3) Uani 1 1 d . . . . .
H10 H 0.050355 0.575228 0.436370 0.032 Uiso 1 1 calc R U . . .
C11 C 0.09070(16) 0.46624(11) 0.35765(14) 0.0252(3) Uani 1 1 d . . . . .
C12 C -0.03707(17) 0.46234(12) 0.27658(15) 0.0309(4) Uani 1 1 d . . . . .
H12 H -0.100847 0.504978 0.278286 0.037 Uiso 1 1 calc R U . . .
C13 C -0.07276(18) 0.39881(13) 0.19488(15) 0.0342(4) Uani 1 1 d . . . . .
H13 H -0.159655 0.397814 0.140341 0.041 Uiso 1 1 calc R U . . .
C14 C 0.02118(18) 0.33539(12) 0.19323(14) 0.0314(4) Uani 1 1 d . . . . .
H14 H -0.002753 0.290584 0.137646 0.038 Uiso 1 1 calc R U . . .
C15 C 0.14764(17) 0.33733(11) 0.27122(13) 0.0266(3) Uani 1 1 d . . . . .
H15 H 0.209462 0.293368 0.268962 0.032 Uiso 1 1 calc R U . . .
C16 C 0.18750(16) 0.40352(11) 0.35477(13) 0.0232(3) Uani 1 1 d . . . . .
C17 C 0.35083(17) 0.40070(11) 0.64890(13) 0.0253(3) Uani 1 1 d . . . . .
H17A H 0.433828 0.371392 0.696711 0.030 Uiso 1 1 calc R U . . .
H17B H 0.316543 0.435938 0.696660 0.030 Uiso 1 1 calc R U . . .
C18 C 0.25325(16) 0.33188(11) 0.58972(14) 0.0272(4) Uani 1 1 d . . . . .
C19 C 0.29592(17) 0.25000(11) 0.54443(13) 0.0265(3) Uani 1 1 d . . . . .
C20 C 0.1986(2) 0.19184(13) 0.48078(16) 0.0404(5) Uani 1 1 d . . . . .
H20 H 0.108995 0.203068 0.470318 0.048 Uiso 1 1 calc R U . . .
C21 C 0.2296(3) 0.11856(15) 0.43283(17) 0.0519(6) Uani 1 1 d . . . . .
H21 H 0.161475 0.079427 0.389290 0.062 Uiso 1 1 calc R U . . .
C22 C 0.3595(3) 0.10094(13) 0.44724(17) 0.0532(7) Uani 1 1 d . . . . .
H22 H 0.380518 0.050039 0.413430 0.064 Uiso 1 1 calc R U . . .
C23 C 0.4595(2) 0.15824(13) 0.51166(18) 0.0431(5) Uani 1 1 d . . . . .
H23 H 0.548982 0.146395 0.522361 0.052 Uiso 1 1 calc R U . . .
C24 C 0.42712(18) 0.23278(11) 0.56006(15) 0.0292(4) Uani 1 1 d . . . . .
H24 H 0.494734 0.272086 0.603923 0.035 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'
N N 0.0311 0.0180 '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
N2 Co1 O2 94.73(6) . . ?
N2 Co1 N1 85.92(6) . . ?
O2 Co1 N1 177.59(5) . . ?
N2 Co1 O1 173.08(5) . . ?
O2 Co1 O1 88.38(5) . . ?
N1 Co1 O1 90.72(5) . . ?
N2 Co1 C17 92.09(6) . . ?
O2 Co1 C17 92.65(6) . . ?
N1 Co1 C17 89.64(6) . . ?
O1 Co1 C17 93.94(6) . . ?
N2 Co1 O1 90.84(5) . 3_666 ?
O2 Co1 O1 89.83(4) . 3_666 ?
N1 Co1 O1 87.84(5) . 3_666 ?
O1 Co1 O1 82.97(4) . 3_666 ?
C17 Co1 O1 175.99(6) . 3_666 ?
C1 O1 Co1 121.20(9) . . ?
C1 O1 Co1 116.00(9) . 3_666 ?
Co1 O1 Co1 97.03(4) . 3_666 ?
C16 O2 Co1 127.03(10) . . ?
C7 N1 C8 121.53(14) . . ?
C7 N1 Co1 127.22(11) . . ?
C8 N1 Co1 111.19(11) . . ?
C10 N2 C9 119.67(14) . . ?
C10 N2 Co1 126.86(12) . . ?
C9 N2 Co1 113.46(11) . . ?
O1 C1 C2 119.25(14) . . ?
O1 C1 C6 122.84(14) . . ?
C2 C1 C6 117.90(14) . . ?
C3 C2 C1 121.33(15) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
C2 C3 C4 120.50(16) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C5 C4 C3 119.06(16) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C4 C5 C6 121.51(16) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C5 C6 C1 119.68(15) . . ?
C5 C6 C7 118.68(15) . . ?
C1 C6 C7 121.50(15) . . ?
N1 C7 C6 123.40(15) . . ?
N1 C7 H7 118.3 . . ?
C6 C7 H7 118.3 . . ?
N1 C8 C9 106.35(13) . . ?
N1 C8 H8A 110.5 . . ?
C9 C8 H8A 110.5 . . ?
N1 C8 H8AB 110.5 . . ?
C9 C8 H8AB 110.5 . . ?
H8A C8 H8AB 108.6 . . ?
N2 C9 C8 107.55(13) . . ?
N2 C9 H9A 110.2 . . ?
C8 C9 H9A 110.2 . . ?
N2 C9 H9AB 110.2 . . ?
C8 C9 H9AB 110.2 . . ?
H9A C9 H9AB 108.5 . . ?
N2 C10 C11 124.97(15) . . ?
N2 C10 H10 117.5 . . ?
C11 C10 H10 117.5 . . ?
C12 C11 C16 119.41(16) . . ?
C12 C11 C10 118.30(15) . . ?
C16 C11 C10 122.28(15) . . ?
C13 C12 C11 122.00(17) . . ?
C13 C12 H12 119.0 . . ?
C11 C12 H12 119.0 . . ?
C12 C13 C14 118.88(16) . . ?
C12 C13 H13 120.6 . . ?
C14 C13 H13 120.6 . . ?
C15 C14 C13 120.73(17) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C14 C15 C16 121.34(16) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 H15 119.3 . . ?
O2 C16 C15 118.31(14) . . ?
O2 C16 C11 124.10(15) . . ?
C15 C16 C11 117.59(15) . . ?
C18 C17 Co1 110.91(11) . . ?
C18 C17 H17A 109.5 . . ?
Co1 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
Co1 C17 H17B 109.5 . . ?
H17A C17 H17B 108.0 . . ?
O3 C18 C17 120.66(16) . . ?
O3 C18 C19 119.03(16) . . ?
C17 C18 C19 120.30(14) . . ?
C20 C19 C24 119.22(17) . . ?
C20 C19 C18 117.80(17) . . ?
C24 C19 C18 122.93(15) . . ?
C21 C20 C19 120.9(2) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C20 C21 C22 120.4(2) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C21 C22 C23 119.73(19) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C24 C23 C22 119.5(2) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C23 C24 C19 120.18(18) . . ?
C23 C24 H24 119.9 . . ?
C19 C24 H24 119.9 . . ?
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 N2 1.8763(13) . ?
Co1 O2 1.8820(11) . ?
Co1 N1 1.8849(14) . ?
Co1 O1 1.9325(11) . ?
Co1 C17 1.9999(16) . ?
Co1 O1 2.1788(10) 3_666 ?
O1 C1 1.3374(18) . ?
O2 C16 1.305(2) . ?
O3 C18 1.229(2) . ?
N1 C7 1.280(2) . ?
N1 C8 1.468(2) . ?
N2 C10 1.285(2) . ?
N2 C9 1.476(2) . ?
C1 C2 1.406(2) . ?
C1 C6 1.415(2) . ?
C2 C3 1.387(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.393(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.380(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.402(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.449(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.517(3) . ?
C8 H8A 0.9900 . ?
C8 H8AB 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9AB 0.9900 . ?
C10 C11 1.441(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.402(2) . ?
C11 C16 1.423(2) . ?
C12 C13 1.372(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.402(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.376(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.416(2) . ?
C15 H15 0.9500 . ?
C17 C18 1.475(2) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.507(2) . ?
C19 C20 1.384(3) . ?
C19 C24 1.392(3) . ?
C20 C21 1.366(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.383(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.396(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.390(3) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
