# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_t
_audit_block_doi                 10.5517/ccdc.csd.cc2d0wfr
_database_code_depnum_ccdc_archive 'CCDC 2205384'
loop_
_audit_author_name
_audit_author_address
'Liming Hong'
;Nanchang University
China
;
_audit_update_record             
;
2022-09-05 deposited with the CCDC.	2023-02-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H19 Co N2 O3'
_chemical_formula_sum            'C22 H19 Co N2 O3'
_chemical_formula_weight         418.32

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'Pna2(1) '

loop_
_symmetry_equiv_pos_as_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'

_cell_length_a                   19.8767(15)
_cell_length_b                   5.1688(3)
_cell_length_c                   18.2655(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1876.6(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5443
_cell_measurement_theta_min      2.97
_cell_measurement_theta_max      19.47

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      1.481
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             864
_exptl_absorpt_coefficient_mu    0.940
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.981
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            4572
_diffrn_reflns_av_R_equivalents  0.0180
_diffrn_reflns_av_sigmaI/netI    0.0409
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.92
_diffrn_reflns_theta_max         24.99
_reflns_number_total             2766
_reflns_number_gt                1959
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.38(5)
_refine_ls_number_reflns         2766
_refine_ls_number_parameters     238
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_gt           0.0537
_refine_ls_wR_factor_ref         0.1709
_refine_ls_wR_factor_gt          0.1566
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_restrained_S_all      1.102
_refine_ls_shift/su_max          0.058
_refine_ls_shift/su_mean         0.012

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.11870(4) 0.46825(12) 0.39900(10) 0.0609(3) Uani 1 1 d . . .
N2 N 0.0660(4) 0.2771(16) 0.4676(4) 0.0459(18) Uani 1 1 d . . .
N1 N 0.0655(4) 0.2832(15) 0.3262(4) 0.0477(19) Uani 1 1 d . . .
O2 O 0.1561(3) 0.6973(13) 0.4665(3) 0.0577(17) Uani 1 1 d . . .
O1 O 0.1578(4) 0.6888(14) 0.3260(4) 0.072(2) Uani 1 1 d . . .
C20 C 0.0665(5) 0.322(2) 0.2550(6) 0.054(3) Uani 1 1 d . . .
H20 H 0.0387 0.2195 0.2261 0.065 Uiso 1 1 calc R . .
C18 C 0.1501(6) 0.687(2) 0.2547(7) 0.074(4) Uani 1 1 d . . .
C12 C 0.0247(4) 0.0931(17) 0.3610(6) 0.051(3) Uani 1 1 d . . .
C1 C 0.1470(4) 0.6906(18) 0.5393(4) 0.041(2) Uani 1 1 d . . .
C19 C 0.0654(5) 0.320(2) 0.5367(4) 0.053(3) Uani 1 1 d . . .
H19 H 0.0383 0.2134 0.5654 0.063 Uiso 1 1 calc R . .
C7 C 0.0241(5) 0.0829(18) 0.4380(5) 0.047(2) Uani 1 1 d . . .
C13 C 0.1048(5) 0.501(2) 0.2207(6) 0.042(2) Uani 1 1 d . . .
C14 C 0.0970(6) 0.525(2) 0.1414(6) 0.058(3) Uani 1 1 d . . .
H14 H 0.0680 0.4156 0.1160 0.070 Uiso 1 1 calc R . .
C10 C -0.0523(4) -0.267(2) 0.3628(6) 0.065(3) Uani 1 1 d . . .
H10 H -0.0776 -0.3892 0.3374 0.078 Uiso 1 1 calc R . .
C11 C -0.0129(5) -0.0815(19) 0.3226(6) 0.062(3) Uani 1 1 d . . .
H11 H -0.0131 -0.0804 0.2717 0.074 Uiso 1 1 calc R . .
C8 C -0.0161(4) -0.0991(17) 0.4719(6) 0.054(3) Uani 1 1 d . . .
H8 H -0.0166 -0.1006 0.5228 0.065 Uiso 1 1 calc R . .
C6 C 0.1046(6) 0.526(2) 0.5750(8) 0.063(3) Uani 1 1 d . . .
C9 C -0.0532(5) -0.269(2) 0.4381(6) 0.065(3) Uani 1 1 d . . .
H9 H -0.0794 -0.3864 0.4639 0.078 Uiso 1 1 calc R . .
C16 C 0.1791(6) 0.863(3) 0.1383(7) 0.077(3) Uani 1 1 d . . .
H16 H 0.2080 0.9647 0.1104 0.093 Uiso 1 1 calc R . .
C4 C 0.1278(6) 0.705(3) 0.6954(7) 0.092(5) Uani 1 1 d . . .
H4 H 0.1203 0.7051 0.7457 0.111 Uiso 1 1 calc R . .
C15 C 0.1332(5) 0.712(3) 0.1046(6) 0.069(4) Uani 1 1 d . . .
H15 H 0.1256 0.7351 0.0548 0.082 Uiso 1 1 calc R . .
C2 C 0.1793(6) 0.867(2) 0.5807(6) 0.069(3) Uani 1 1 d . . .
H2 H 0.2089 0.9806 0.5578 0.083 Uiso 1 1 calc R . .
C17 C 0.1833(6) 0.867(2) 0.2097(6) 0.063(3) Uani 1 1 d . . .
H17 H 0.2095 0.9946 0.2317 0.075 Uiso 1 1 calc R . .
C5 C 0.1004(8) 0.535(3) 0.6502(7) 0.086(4) Uani 1 1 d . . .
H5 H 0.0750 0.4046 0.6721 0.103 Uiso 1 1 calc R . .
C3 C 0.1702(5) 0.889(3) 0.6590(5) 0.057(3) Uani 1 1 d . . .
H3 H 0.1914 1.0197 0.6852 0.068 Uiso 1 1 calc R . .
C22 C 0.2652(4) 0.162(2) 0.3798(9) 0.127(4) Uiso 1 1 d . . .
H22A H 0.2811 0.0350 0.4147 0.152 Uiso 1 1 calc R . .
H22B H 0.2750 0.0944 0.3314 0.152 Uiso 1 1 calc R . .
O3 O 0.19560(18) 0.1716(7) 0.3863(3) 0.0597(12) Uiso 1 1 d . . .
C23 C 0.3040(4) 0.3766(19) 0.3887(9) 0.119(3) Uiso 1 1 d . . .
H23A H 0.3502 0.3335 0.3795 0.179 Uiso 1 1 calc R . .
H23B H 0.2994 0.4395 0.4379 0.179 Uiso 1 1 calc R . .
H23C H 0.2898 0.5081 0.3549 0.179 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 1.865(7) . ?
Co1 O1 1.919(7) . ?
Co1 N1 1.950(7) . ?
Co1 N2 1.909(8) . ?
Co1 O3 2.178(4) . ?
N2 C19 1.281(11) . ?
N2 C7 1.413(12) . ?
N1 C20 1.317(12) . ?
N1 C12 1.425(12) . ?
O2 C1 1.341(10) . ?
O1 C18 1.310(14) . ?
C20 C13 1.351(14) . ?
C18 C13 1.457(16) . ?
C18 C17 1.406(16) . ?
C12 C11 1.365(13) . ?
C12 C7 1.407(7) . ?
C1 C2 1.348(15) . ?
C1 C6 1.365(17) . ?
C19 C6 1.494(15) . ?
C7 C8 1.380(12) . ?
C13 C14 1.463(14) . ?
C14 C15 1.379(16) . ?
C10 C9 1.375(9) . ?
C10 C11 1.441(13) . ?
C8 C9 1.301(13) . ?
C6 C5 1.378(19) . ?
C16 C17 1.309(15) . ?
C16 C15 1.348(17) . ?
C4 C5 1.323(18) . ?
C4 C3 1.435(17) . ?
C2 C3 1.446(14) . ?
C22 C23 1.359(11) . ?
C22 O3 1.389(9) . ?

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 O1 85.49(16) . . ?
O2 Co1 N1 168.3(3) . . ?
O1 Co1 N1 92.1(3) . . ?
O2 Co1 N2 96.5(3) . . ?
O1 Co1 N2 170.4(3) . . ?
N1 Co1 N2 84.08(18) . . ?
O2 Co1 O3 103.7(2) . . ?
O1 Co1 O3 93.4(3) . . ?
N1 Co1 O3 87.8(3) . . ?
N2 Co1 O3 95.2(3) . . ?
C19 N2 C7 119.5(8) . . ?
C19 N2 Co1 124.3(7) . . ?
C7 N2 Co1 116.1(5) . . ?
C20 N1 C12 123.7(8) . . ?
C20 N1 Co1 126.2(7) . . ?
C12 N1 Co1 110.1(6) . . ?
C1 O2 Co1 125.8(6) . . ?
C18 O1 Co1 129.8(7) . . ?
N1 C20 C13 124.8(9) . . ?
O1 C18 C13 120.0(11) . . ?
O1 C18 C17 121.5(11) . . ?
C13 C18 C17 118.5(11) . . ?
C11 C12 C7 119.0(10) . . ?
C11 C12 N1 122.6(9) . . ?
C7 C12 N1 118.5(10) . . ?
O2 C1 C2 118.3(9) . . ?
O2 C1 C6 124.9(9) . . ?
C2 C1 C6 116.7(10) . . ?
N2 C19 C6 125.3(10) . . ?
C12 C7 N2 110.6(9) . . ?
C12 C7 C8 118.6(11) . . ?
N2 C7 C8 130.8(9) . . ?
C18 C13 C20 127.1(11) . . ?
C18 C13 C14 115.7(10) . . ?
C20 C13 C14 117.1(9) . . ?
C15 C14 C13 119.0(10) . . ?
C9 C10 C11 121.3(11) . . ?
C12 C11 C10 118.4(9) . . ?
C9 C8 C7 125.0(10) . . ?
C19 C6 C5 117.3(12) . . ?
C19 C6 C1 123.0(12) . . ?
C5 C6 C1 119.5(12) . . ?
C8 C9 C10 117.7(12) . . ?
C17 C16 C15 120.5(11) . . ?
C5 C4 C3 113.2(13) . . ?
C14 C15 C16 122.5(11) . . ?
C1 C2 C3 123.2(11) . . ?
C16 C17 C18 122.8(12) . . ?
C4 C5 C6 128.3(14) . . ?
C2 C3 C4 118.8(12) . . ?
C23 C22 O3 121.8(9) . . ?
C22 O3 Co1 137.1(5) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.584
_refine_diff_density_min         -0.627
_refine_diff_density_rms         0.064
