#------------------------------------------------------------------------------
#$Date: 2021-06-05 21:48:02 +0300 (Sat, 05 Jun 2021) $
#$Revision: 266066 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/69/7706909.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_7706909
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_sum            'C19 H21 Co N2 O4'
_chemical_formula_weight         400.31
_chemical_name_systematic
(N,N'-Ethylene-bis(salicylideneiminato))-acetonyl-cobalt(iii)-aqua
_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   mixed
_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                115.062(7)
_cell_angle_beta                 100.862(7)
_cell_angle_gamma                93.188(8)
_cell_formula_units_Z            2
_cell_length_a                   9.1430(8)
_cell_length_b                   9.8383(8)
_cell_length_c                   11.1689(7)
_cell_measurement_reflns_used    1141
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      69.9610
_cell_measurement_theta_min      4.4860
_cell_volume                     883.35(14)
_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      292(2)
_diffrn_detector_area_resol_mean 5.2923
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.1677
_diffrn_reflns_av_unetI/netI     0.1747
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6165
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        58.927
_diffrn_reflns_theta_max         58.927
_diffrn_reflns_theta_min         4.496
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    7.853
_exptl_absorpt_correction_T_max  0.929
_exptl_absorpt_correction_T_min  0.764
_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            'dark green'
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_description       needle
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.054
_exptl_crystal_size_mid          0.019
_exptl_crystal_size_min          0.012
_refine_diff_density_max         0.531
_refine_diff_density_min         -0.819
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       0.0030(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         2522
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.1840
_refine_ls_R_factor_gt           0.0993
_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)+(0.1592P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2502
_refine_ls_wR_factor_ref         0.3481
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1094
_reflns_number_total             2522
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00563d2.cif
_cod_data_source_block           mads_a_CCDC6
_cod_depositor_comments
'Adding full bibliography for 7706901--7706909.cif.'
_cod_original_cell_volume        883.35(13)
_cod_database_code               7706909
_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 0.41008(16) 0.35794(18) 0.25727(19) 0.0691(9) Uani 1 1 d D . . . .
O1 O 0.4222(8) 0.5749(8) 0.3490(10) 0.079(3) Uani 1 1 d . . . . .
O2 O 0.6169(7) 0.3816(8) 0.3477(9) 0.072(2) Uani 1 1 d . . . . .
O3 O 0.7027(14) 0.3018(14) 0.0701(14) 0.128(4) Uani 1 1 d . . . . .
O4 O 0.3477(8) 0.3443(9) 0.4298(8) 0.065(2) Uani 1 1 d D . . . .
N1 N 0.2020(10) 0.3328(11) 0.1794(11) 0.075(3) Uani 1 1 d . . . . .
N2 N 0.3904(10) 0.1435(10) 0.1678(11) 0.078(3) Uani 1 1 d . . . . .
C1 C 0.3277(12) 0.6573(12) 0.3151(14) 0.070(4) Uani 1 1 d . . . . .
C2 C 0.3737(14) 0.8089(14) 0.3614(15) 0.081(4) Uani 1 1 d . . . . .
H2 H 0.469410 0.851836 0.417482 0.097 Uiso 1 1 calc R U . . .
C3 C 0.2820(16) 0.9009(16) 0.3272(17) 0.097(5) Uani 1 1 d . . . . .
H3 H 0.314539 1.004619 0.362861 0.117 Uiso 1 1 calc R U . . .
C4 C 0.1404(18) 0.8364(18) 0.2386(19) 0.101(5) Uani 1 1 d . . . . .
H4 H 0.079147 0.896362 0.212753 0.121 Uiso 1 1 calc R U . . .
C5 C 0.0936(14) 0.6880(17) 0.1912(16) 0.085(4) Uani 1 1 d . . . . .
H5 H -0.003725 0.647794 0.137869 0.102 Uiso 1 1 calc R U . . .
C6 C 0.1869(13) 0.5892(13) 0.2193(17) 0.082(4) Uani 1 1 d . . . . .
C7 C 0.1275(12) 0.4371(14) 0.1718(12) 0.061(3) Uani 1 1 d . . . . .
H7 H 0.025055 0.408554 0.131130 0.073 Uiso 1 1 calc R U . . .
C8 C 0.1328(13) 0.1746(13) 0.1272(16) 0.090(5) Uani 1 1 d . . . . .
H8A H 0.041742 0.152619 0.057374 0.109 Uiso 1 1 calc R U . . .
H8AB H 0.106070 0.157081 0.200130 0.109 Uiso 1 1 calc R U . . .
C9 C 0.2423(14) 0.0746(14) 0.0698(14) 0.088(4) Uani 1 1 d . . . . .
H9A H 0.246988 0.068544 -0.018265 0.105 Uiso 1 1 calc R U . . .
H9AB H 0.213014 -0.027017 0.059082 0.105 Uiso 1 1 calc R U . . .
C10 C 0.4894(14) 0.0582(12) 0.1821(14) 0.078(4) Uani 1 1 d . . . . .
H10 H 0.465909 -0.046111 0.128496 0.094 Uiso 1 1 calc R U . . .
C11 C 0.6318(15) 0.1174(15) 0.2761(17) 0.085(4) Uani 1 1 d . . . . .
C12 C 0.7184(17) 0.0048(17) 0.2871(18) 0.097(5) Uani 1 1 d . . . . .
H12 H 0.678530 -0.097674 0.239387 0.116 Uiso 1 1 calc R U . . .
C13 C 0.860(2) 0.050(2) 0.3682(17) 0.106(5) Uani 1 1 d . . . . .
H13 H 0.915204 -0.022837 0.377653 0.127 Uiso 1 1 calc R U . . .
C14 C 0.9227(15) 0.202(2) 0.4374(17) 0.096(5) Uani 1 1 d . . . . .
H14 H 1.019834 0.230459 0.492404 0.115 Uiso 1 1 calc R U . . .
C15 C 0.8416(13) 0.3084(16) 0.4241(14) 0.086(4) Uani 1 1 d . . . . .
H15 H 0.884716 0.410110 0.469601 0.103 Uiso 1 1 calc R U . . .
C16 C 0.6922(12) 0.2675(13) 0.3422(11) 0.058(3) Uani 1 1 d . . . . .
C17 C 0.4658(12) 0.3700(14) 0.0927(13) 0.073(3) Uani 1 1 d . . . . .
H17A H 0.427603 0.274944 0.011940 0.088 Uiso 1 1 calc R U . . .
H17B H 0.421812 0.450521 0.077634 0.088 Uiso 1 1 calc R U . . .
C18 C 0.631(2) 0.4008(18) 0.1202(19) 0.108(6) Uani 1 1 d . . . . .
C19 C 0.7115(17) 0.5645(17) 0.2142(18) 0.108(5) Uani 1 1 d . . . . .
H19A H 0.746159 0.608694 0.160758 0.163 Uiso 1 1 calc R U . . .
H19B H 0.795942 0.562841 0.279057 0.163 Uiso 1 1 calc R U . . .
H19C H 0.642515 0.623905 0.261364 0.163 Uiso 1 1 calc R U . . .
H1 H 0.418(5) 0.354(11) 0.494(5) 0.05(3) Uiso 1 1 d D . . . .
H16 H 0.31(3) 0.414(16) 0.481(17) 0.28(16) Uiso 1 1 d D . . . .
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
N1 Co1 N2 86.2(4) . . ?
N1 Co1 O2 175.6(4) . . ?
N2 Co1 O2 93.5(4) . . ?
N1 Co1 O1 92.0(4) . . ?
N2 Co1 O1 177.8(4) . . ?
O2 Co1 O1 88.2(3) . . ?
N1 Co1 C17 91.6(5) . . ?
N2 Co1 C17 90.0(5) . . ?
O2 Co1 C17 92.9(4) . . ?
O1 Co1 C17 91.2(5) . . ?
N1 Co1 O4 87.6(4) . . ?
N2 Co1 O4 89.8(4) . . ?
O2 Co1 O4 88.0(3) . . ?
O1 Co1 O4 88.9(4) . . ?
C17 Co1 O4 179.2(3) . . ?
C1 O1 Co1 126.2(7) . . ?
C16 O2 Co1 124.9(6) . . ?
Co1 O4 H1 117(4) . . ?
Co1 O4 H16 120(5) . . ?
H1 O4 H16 92(10) . . ?
C7 N1 C8 123.0(9) . . ?
C7 N1 Co1 126.4(7) . . ?
C8 N1 Co1 110.6(8) . . ?
C10 N2 C9 120.4(10) . . ?
C10 N2 Co1 127.8(7) . . ?
C9 N2 Co1 111.8(8) . . ?
O1 C1 C2 119.0(10) . . ?
O1 C1 C6 121.7(9) . . ?
C2 C1 C6 118.9(11) . . ?
C1 C2 C3 122.0(12) . . ?
C1 C2 H2 119.0 . . ?
C3 C2 H2 119.0 . . ?
C2 C3 C4 119.4(13) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C5 C4 C3 119.6(14) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C4 C5 C6 122.5(12) . . ?
C4 C5 H5 118.7 . . ?
C6 C5 H5 118.7 . . ?
C7 C6 C5 119.1(11) . . ?
C7 C6 C1 122.8(11) . . ?
C5 C6 C1 117.1(11) . . ?
N1 C7 C6 125.7(10) . . ?
N1 C7 H7 117.2 . . ?
C6 C7 H7 117.2 . . ?
N1 C8 C9 108.6(10) . . ?
N1 C8 H8A 110.0 . . ?
C9 C8 H8A 110.0 . . ?
N1 C8 H8AB 110.0 . . ?
C9 C8 H8AB 110.0 . . ?
H8A C8 H8AB 108.4 . . ?
C8 C9 N2 106.4(10) . . ?
C8 C9 H9A 110.5 . . ?
N2 C9 H9A 110.5 . . ?
C8 C9 H9AB 110.5 . . ?
N2 C9 H9AB 110.5 . . ?
H9A C9 H9AB 108.6 . . ?
N2 C10 C11 122.9(10) . . ?
N2 C10 H10 118.5 . . ?
C11 C10 H10 118.5 . . ?
C16 C11 C10 124.5(12) . . ?
C16 C11 C12 120.5(13) . . ?
C10 C11 C12 114.6(12) . . ?
C13 C12 C11 119.0(14) . . ?
C13 C12 H12 120.5 . . ?
C11 C12 H12 120.5 . . ?
C12 C13 C14 121.4(15) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 H13 119.3 . . ?
C15 C14 C13 119.5(13) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C14 C15 C16 121.3(13) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 H15 119.3 . . ?
O2 C16 C11 125.0(10) . . ?
O2 C16 C15 116.5(10) . . ?
C11 C16 C15 118.2(11) . . ?
C18 C17 Co1 108.2(10) . . ?
C18 C17 H17A 110.1 . . ?
Co1 C17 H17A 110.1 . . ?
C18 C17 H17B 110.1 . . ?
Co1 C17 H17B 110.1 . . ?
H17A C17 H17B 108.4 . . ?
O3 C18 C17 121.3(13) . . ?
O3 C18 C19 120.1(15) . . ?
C17 C18 C19 118.7(14) . . ?
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 . . ?
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 N1 1.891(9) . ?
Co1 N2 1.893(9) . ?
Co1 O2 1.918(7) . ?
Co1 O1 1.923(8) . ?
Co1 C17 2.045(14) . ?
Co1 O4 2.164(9) . ?
O1 C1 1.328(13) . ?
O2 C16 1.335(12) . ?
O3 C18 1.200(18) . ?
O4 H1 0.83(2) . ?
O4 H16 0.83(2) . ?
N1 C7 1.286(14) . ?
N1 C8 1.465(14) . ?
N2 C10 1.301(14) . ?
N2 C9 1.484(14) . ?
C1 C2 1.366(15) . ?
C1 C6 1.424(17) . ?
C2 C3 1.387(18) . ?
C2 H2 0.9300 . ?
C3 C4 1.40(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.337(19) . ?
C4 H4 0.9300 . ?
C5 C6 1.421(17) . ?
C5 H5 0.9300 . ?
C6 C7 1.394(16) . ?
C7 H7 0.9300 . ?
C8 C9 1.483(17) . ?
C8 H8A 0.9700 . ?
C8 H8AB 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9AB 0.9700 . ?
C10 C11 1.421(18) . ?
C10 H10 0.9300 . ?
C11 C16 1.365(17) . ?
C11 C12 1.430(19) . ?
C12 C13 1.36(2) . ?
C12 H12 0.9300 . ?
C13 C14 1.39(2) . ?
C13 H13 0.9300 . ?
C14 C15 1.361(18) . ?
C14 H14 0.9300 . ?
C15 C16 1.421(15) . ?
C15 H15 0.9300 . ?
C17 C18 1.47(2) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.54(2) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
