#------------------------------------------------------------------------------
#$Date: 2021-06-05 21:48:02 +0300 (Sat, 05 Jun 2021) $
#$Revision: 266066 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/69/7706903.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_7706903
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         'C19 H19 Co N2 O3, C3 H3'
_chemical_formula_sum            'C22 H22 Co N2 O3'
_chemical_formula_weight         421.34
_chemical_name_systematic
'(N,N'-Ethylene-bis(salicylideneiminato))-acetonyl-cobalt(iii) benzene solvate'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_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                110.095(3)
_cell_angle_beta                 103.433(2)
_cell_angle_gamma                94.087(3)
_cell_formula_units_Z            2
_cell_length_a                   7.5754(2)
_cell_length_b                   11.5841(5)
_cell_length_c                   11.8530(4)
_cell_measurement_reflns_used    10509
_cell_measurement_temperature    295.1(5)
_cell_measurement_theta_max      74.4960
_cell_measurement_theta_min      4.1170
_cell_volume                     937.02(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      293(2)
_diffrn_detector_area_resol_mean 5.2923
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.981
_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  0.0244
_diffrn_reflns_av_unetI/netI     0.0151
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            20763
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.507
_diffrn_reflns_theta_min         4.120
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    7.396
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.496
_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            green
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_description       plate
_exptl_crystal_F_000             438
_exptl_crystal_size_max          0.119
_exptl_crystal_size_mid          0.105
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.211
_refine_diff_density_min         -0.251
_refine_diff_density_rms         0.036
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3761
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0275
_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)+(0.0398P)²+0.3081P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0740
_refine_ls_wR_factor_ref         0.0762
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3522
_reflns_number_total             3761
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00563d2.cif
_cod_data_source_block           mads_a_CCDC2
_cod_depositor_comments
'Adding full bibliography for 7706901--7706909.cif.'
_cod_database_code               7706903
_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, -z'
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 0.48259(3) 0.54153(2) 0.38526(2) 0.03184(9) Uani 1 1 d . . . . .
O1 O 0.40385(16) 0.59226(10) 0.53565(10) 0.0348(2) Uani 1 1 d . . . . .
O2 O 0.25564(16) 0.43237(11) 0.30180(10) 0.0376(3) Uani 1 1 d . . . . .
O3 O 0.4657(3) 0.71705(19) 0.17788(18) 0.0807(5) Uani 1 1 d . . . . .
N1 N 0.71011(19) 0.64865(13) 0.46969(13) 0.0365(3) Uani 1 1 d . . . . .
N2 N 0.5823(2) 0.48549(14) 0.24840(13) 0.0371(3) Uani 1 1 d . . . . .
C1 C 0.4437(2) 0.71196(15) 0.61380(15) 0.0347(3) Uani 1 1 d . . . . .
C2 C 0.3202(3) 0.76003(17) 0.68184(17) 0.0430(4) Uani 1 1 d . . . . .
H2 H 0.209609 0.710127 0.667969 0.052 Uiso 1 1 calc R U . . .
C3 C 0.3592(3) 0.88018(19) 0.76931(19) 0.0527(5) Uani 1 1 d . . . . .
H3 H 0.275639 0.909781 0.814330 0.063 Uiso 1 1 calc R U . . .
C4 C 0.5217(3) 0.95686(19) 0.7904(2) 0.0569(5) Uani 1 1 d . . . . .
H4 H 0.547825 1.037730 0.849430 0.068 Uiso 1 1 calc R U . . .
C5 C 0.6440(3) 0.91233(18) 0.72343(18) 0.0492(5) Uani 1 1 d . . . . .
H5 H 0.753283 0.963869 0.737915 0.059 Uiso 1 1 calc R U . . .
C6 C 0.6080(2) 0.79102(16) 0.63369(16) 0.0385(4) Uani 1 1 d . . . . .
C7 C 0.7432(2) 0.74807(17) 0.56732(17) 0.0400(4) Uani 1 1 d . . . . .
H7 H 0.860479 0.795276 0.597229 0.048 Uiso 1 1 calc R U . . .
C8 C 0.8542(2) 0.60610(18) 0.40872(18) 0.0445(4) Uani 1 1 d . . . . .
H8A H 0.904253 0.540923 0.433435 0.053 Uiso 1 1 calc R U . . .
H8AB H 0.953383 0.674654 0.431600 0.053 Uiso 1 1 calc R U . . .
C9 C 0.7634(3) 0.55679(19) 0.26938(18) 0.0455(4) Uani 1 1 d . . . . .
H9A H 0.749168 0.625178 0.240282 0.055 Uiso 1 1 calc R U . . .
H9AB H 0.837550 0.503518 0.224635 0.055 Uiso 1 1 calc R U . . .
C10 C 0.5087(3) 0.39356(17) 0.14373(16) 0.0404(4) Uani 1 1 d . . . . .
H10 H 0.576669 0.373269 0.085682 0.048 Uiso 1 1 calc R U . . .
C11 C 0.3309(3) 0.32063(17) 0.11018(16) 0.0389(4) Uani 1 1 d . . . . .
C12 C 0.2718(3) 0.22162(19) -0.00723(17) 0.0488(4) Uani 1 1 d . . . . .
H12 H 0.349103 0.206418 -0.059400 0.059 Uiso 1 1 calc R U . . .
C13 C 0.1044(3) 0.1478(2) -0.04605(18) 0.0552(5) Uani 1 1 d . . . . .
H13 H 0.068591 0.082479 -0.123383 0.066 Uiso 1 1 calc R U . . .
C14 C -0.0119(3) 0.17109(19) 0.03096(19) 0.0518(5) Uani 1 1 d . . . . .
H14 H -0.126376 0.120988 0.004902 0.062 Uiso 1 1 calc R U . . .
C15 C 0.0400(3) 0.26739(18) 0.14540(17) 0.0451(4) Uani 1 1 d . . . . .
H15 H -0.041520 0.282091 0.194639 0.054 Uiso 1 1 calc R U . . .
C16 C 0.2133(2) 0.34447(16) 0.19019(15) 0.0356(4) Uani 1 1 d . . . . .
C17 C 0.3722(3) 0.67690(18) 0.33841(17) 0.0445(4) Uani 1 1 d . . . . .
H17A H 0.252745 0.678709 0.355068 0.053 Uiso 1 1 calc R U . . .
H17B H 0.449219 0.755967 0.393357 0.053 Uiso 1 1 calc R U . . .
C18 C 0.3479(3) 0.66848(19) 0.20954(19) 0.0488(5) Uani 1 1 d . . . . .
C19 C 0.1720(4) 0.5993(3) 0.1142(2) 0.0726(7) Uani 1 1 d . . . . .
H19A H 0.089400 0.656795 0.105649 0.109 Uiso 1 1 calc R U . . .
H19B H 0.117027 0.538915 0.140006 0.109 Uiso 1 1 calc R U . . .
H19C H 0.196280 0.557621 0.035373 0.109 Uiso 1 1 calc R U . . .
C20 C 0.1758(4) -0.0234(3) 0.5087(3) 0.0786(7) Uani 1 1 d . . . . .
H20 H 0.295245 -0.039806 0.514339 0.094 Uiso 1 1 calc R U . . .
C21 C 0.1382(4) 0.0652(3) 0.6060(3) 0.0766(8) Uani 1 1 d . . . . .
H21 H 0.232164 0.109885 0.678042 0.092 Uiso 1 1 calc R U . . .
C22 C -0.0369(5) 0.0887(2) 0.5982(3) 0.0763(8) Uani 1 1 d . . . . .
H22 H -0.062623 0.148967 0.665147 0.092 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 N1 85.56(6) . . ?
N2 Co1 O2 94.58(6) . . ?
N1 Co1 O2 179.11(6) . . ?
N2 Co1 O1 173.31(6) . . ?
N1 Co1 O1 91.13(5) . . ?
O2 Co1 O1 88.64(5) . . ?
N2 Co1 C17 95.16(7) . . ?
N1 Co1 C17 90.84(7) . . ?
O2 Co1 C17 90.02(7) . . ?
O1 Co1 C17 90.69(7) . . ?
N2 Co1 O1 93.28(5) . 2_666 ?
N1 Co1 O1 87.65(5) . 2_666 ?
O2 Co1 O1 91.46(5) . 2_666 ?
O1 Co1 O1 80.77(5) . 2_666 ?
C17 Co1 O1 171.29(6) . 2_666 ?
C1 O1 Co1 120.24(10) . . ?
C1 O1 Co1 115.65(10) . 2_666 ?
Co1 O1 Co1 99.23(5) . 2_666 ?
C16 O2 Co1 126.39(11) . . ?
C7 N1 C8 121.46(15) . . ?
C7 N1 Co1 126.82(12) . . ?
C8 N1 Co1 111.71(11) . . ?
C10 N2 C9 119.83(14) . . ?
C10 N2 Co1 126.65(12) . . ?
C9 N2 Co1 113.52(11) . . ?
O1 C1 C2 118.74(15) . . ?
O1 C1 C6 123.00(15) . . ?
C2 C1 C6 118.22(16) . . ?
C3 C2 C1 121.30(18) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
C2 C3 C4 120.45(19) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C5 C4 C3 119.31(18) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C5 C6 121.57(19) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C5 C6 C1 119.10(17) . . ?
C5 C6 C7 119.27(17) . . ?
C1 C6 C7 121.58(15) . . ?
N1 C7 C6 123.51(16) . . ?
N1 C7 H7 118.2 . . ?
C6 C7 H7 118.2 . . ?
N1 C8 C9 106.35(15) . . ?
N1 C8 H8A 110.5 . . ?
C9 C8 H8A 110.5 . . ?
N1 C8 H8AB 110.5 . . ?
C9 C8 H8AB 110.5 . . ?
H8A C8 H8AB 108.7 . . ?
N2 C9 C8 106.87(14) . . ?
N2 C9 H9A 110.3 . . ?
C8 C9 H9A 110.3 . . ?
N2 C9 H9AB 110.3 . . ?
C8 C9 H9AB 110.3 . . ?
H9A C9 H9AB 108.6 . . ?
N2 C10 C11 125.14(16) . . ?
N2 C10 H10 117.4 . . ?
C11 C10 H10 117.4 . . ?
C12 C11 C16 119.42(17) . . ?
C12 C11 C10 118.13(16) . . ?
C16 C11 C10 122.45(15) . . ?
C13 C12 C11 121.71(18) . . ?
C13 C12 H12 119.1 . . ?
C11 C12 H12 119.1 . . ?
C12 C13 C14 119.26(18) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 H13 120.4 . . ?
C15 C14 C13 120.76(19) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C14 C15 C16 121.81(18) . . ?
C14 C15 H15 119.1 . . ?
C16 C15 H15 119.1 . . ?
O2 C16 C15 118.50(15) . . ?
O2 C16 C11 124.47(16) . . ?
C15 C16 C11 117.03(16) . . ?
C18 C17 Co1 117.28(14) . . ?
C18 C17 H17A 108.0 . . ?
Co1 C17 H17A 108.0 . . ?
C18 C17 H17B 108.0 . . ?
Co1 C17 H17B 108.0 . . ?
H17A C17 H17B 107.2 . . ?
O3 C18 C17 122.3(2) . . ?
O3 C18 C19 118.9(2) . . ?
C17 C18 C19 118.82(19) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C22 119.9(3) . 2_556 ?
C21 C20 H20 120.0 . . ?
C22 C20 H20 120.0 2_556 . ?
C20 C21 C22 120.1(3) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 C20 120.0(3) . 2_556 ?
C21 C22 H22 120.0 . . ?
C20 C22 H22 120.0 2_556 . ?
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 1.8813(14) . ?
Co1 N1 1.8848(14) . ?
Co1 O2 1.8905(12) . ?
Co1 O1 1.9242(11) . ?
Co1 C17 2.0091(19) . ?
Co1 O1 2.1989(12) 2_666 ?
O1 C1 1.342(2) . ?
O2 C16 1.312(2) . ?
O3 C18 1.218(2) . ?
N1 C7 1.279(2) . ?
N1 C8 1.468(2) . ?
N2 C10 1.292(2) . ?
N2 C9 1.471(2) . ?
C1 C2 1.397(2) . ?
C1 C6 1.413(2) . ?
C2 C3 1.381(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.384(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.372(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.401(2) . ?
C5 H5 0.9300 . ?
C6 C7 1.447(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.515(3) . ?
C8 H8A 0.9700 . ?
C8 H8AB 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9AB 0.9700 . ?
C10 C11 1.429(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.412(2) . ?
C11 C16 1.420(2) . ?
C12 C13 1.362(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.386(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.374(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.409(2) . ?
C15 H15 0.9300 . ?
C17 C18 1.463(3) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.490(3) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.359(4) . ?
C20 C22 1.376(4) 2_556 ?
C20 H20 0.9300 . ?
C21 C22 1.361(4) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
