# Supplementary Information (SI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_4b_auto
_database_code_depnum_ccdc_archive 'CCDC 2393846'
loop_
_audit_author_name
_audit_author_address
'Boxun Li'
;The cambridge crystallographic data centre
China
;
_audit_update_record             
;
2024-10-25 deposited with the CCDC.	2025-02-11 downloaded from the CCDC.
;
_audit_creation_date             2024-04-03
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C7 H7 Co N O6, H2 O'
_chemical_formula_sum            'C7 H9 Co N O7'
_chemical_formula_weight         278.08
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         chonCo
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'
Co Co -2.3653 3.6143 '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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   7.34430(10)
_cell_length_b                   9.39850(10)
_cell_length_c                   13.9551(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     963.26(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4919
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      76.2080
_cell_measurement_theta_min      5.6360
_shelx_estimated_absorpt_T_max   0.224
_shelx_estimated_absorpt_T_min   0.119
_exptl_absorpt_coefficient_mu    14.258
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.31521
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.118a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.918
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             564
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0732
_diffrn_reflns_av_unetI/netI     0.0493
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9279
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.855
_diffrn_reflns_theta_min         5.675
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -127.00 -32.00   0.50    0.05    -- -105.00 147.00 -13.00  190
  2  ω    -71.00 -32.00   0.50    0.05    -- -105.00  61.00 120.00   78
  3  ω    -71.00 -32.00   0.50    0.05    -- -105.00  61.00 150.00   78
  4  ω    -26.00  28.00   0.50    0.05    --  -47.72  19.00  60.00  108
  5  ω     46.00 121.00   0.50    0.05    --   47.72 168.00-119.00  150
  6  ω     91.00 176.00   0.50    0.05    --  108.09  61.00  30.00  170
  7  ω    110.00 148.00   0.50    0.05    --  108.09  45.00 -60.00   76
  8  ω     39.00 108.00   0.50    0.05    --  108.09-116.00   7.00  138
  9  ω     39.00 108.00   0.50    0.05    --  108.09-116.00   7.00  138
 10  ω    -26.00  43.00   0.50    0.05    --   47.72 -38.00  90.00  138
 11  ω    -27.00  24.00   0.50    0.05    --   47.72 -13.00 172.00  102
 12  ω   -175.00 -86.00   0.50    0.05    -- -105.00 -13.00 172.00  178
 13  ω   -120.00 -46.00   0.50    0.05    --  -47.72-168.00-138.00  148
 14  ω     -3.00  24.00   0.50    0.05    --  -47.73  19.00   0.00   54
 15  ω   -118.00 -92.00   0.50    0.05    --  -47.73-125.00   0.00   52
 16  ω    -86.00 -54.00   0.50    0.05    --  -47.73 125.00 -90.00   64
 17  ω    -13.00  26.00   0.50    0.05    --   47.73 -19.00-150.00   78
 18  ω    -59.00 -33.00   0.50    0.05    -- -105.00  61.00-180.00   52
 19  ω    -71.00 -46.00   0.50    0.05    -- -105.00  61.00  60.00   50
 20  ω    -58.00 -32.00   0.50    0.05    -- -105.00  61.00 -90.00   52
 21  ω    -99.00 -73.00   0.50    0.05    -- -105.00  77.00 -30.00   52
 22  ω   -149.00-104.00   0.50    0.05    -- -105.00 -30.00 120.00   90
 23  ω     80.00 110.00   0.50    0.05    --  108.08-125.00-120.00   60
 24  ω     47.00  74.00   0.50    0.05    --  108.08-125.00-120.00   54
 25  ω    110.00 170.00   0.50    0.05    --  108.08  45.00  60.00  120
 26  ω     66.00 103.00   0.50    0.05    --  108.08 -95.00-120.00   74
 27  ω     40.00  70.00   0.50    0.05    --  108.08 -61.00-120.00   60
 28  ω     42.00  90.00   0.50    0.05    --  108.08 -95.00 -30.00   96
 29  ω     37.00  68.00   0.50    0.05    --  108.08 -61.00 -90.00   62
 30  ω     39.00  65.00   0.50    0.05    --  108.08 -95.00-120.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0072565000
_diffrn_orient_matrix_UB_12      0.1289615000
_diffrn_orient_matrix_UB_13      0.0680152000
_diffrn_orient_matrix_UB_21      0.0368314000
_diffrn_orient_matrix_UB_22      -0.1003369000
_diffrn_orient_matrix_UB_23      0.0851093000
_diffrn_orient_matrix_UB_31      0.2064175000
_diffrn_orient_matrix_UB_32      0.0135555000
_diffrn_orient_matrix_UB_33      -0.0174965000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.675
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.953
_reflns_number_gt                1874
_reflns_number_total             1973
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.118a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.118a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.118a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.528
_refine_diff_density_min         -0.812
_refine_diff_density_rms         0.110
_refine_ls_abs_structure_details 
;
 Flack x determined using 703 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.029(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     149
_refine_ls_number_reflns         1973
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0425
_refine_ls_restrained_S_all      1.042
_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)+(0.0775P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1053
_refine_ls_wR_factor_ref         0.1067
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 H5B-H7A_$1
 2.1 with sigma of 0.002
3.a Fixed occupancy and ADP/Uiso:
 O6, H6A, H6B
3.b Free rotating group:
 O7(H7A,H7B)
3.c Rotating group:
 O5(H5A,H5B)
3.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C7(H7)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Co01 Co 0.90182(9) 0.60523(7) 0.73538(5) 0.0103(2) Uani 1 1 d . . . . .
O4 O 0.2502(5) 0.9465(3) 0.6842(3) 0.0183(8) Uani 1 1 d . . . . .
O3 O 0.0400(5) 0.7787(3) 0.6657(3) 0.0165(7) Uani 1 1 d . . . . .
O1 O 0.7632(5) 0.3321(4) 0.5204(3) 0.0230(8) Uani 1 1 d . . . . .
O5 O 1.1378(5) 0.5218(4) 0.7915(3) 0.0246(9) Uani 1 1 d . . . . .
H5A H 1.116928 0.444785 0.829007 0.037 Uiso 1 1 d R U . . .
H5B H 1.193352 0.580862 0.834129 0.037 Uiso 1 1 d DR U . . .
O2 O 0.9222(4) 0.4584(3) 0.6250(3) 0.0178(7) Uani 1 1 d . . . . .
O6 O 0.8398(5) 0.7452(4) 0.8423(3) 0.020 Uani 1 1 d . . . . .
H6A H 0.914(8) 0.816(7) 0.853(5) 0.030 Uiso 1 1 d . U . . .
H6B H 0.803(9) 0.701(7) 0.894(5) 0.030 Uiso 1 1 d . U . . .
N1 N 0.6539(5) 0.6388(4) 0.6570(3) 0.0121(8) Uani 1 1 d . . . . .
O7 O 0.4307(6) 0.5834(6) 0.8893(4) 0.0464(13) Uani 1 1 d G . . . .
H7A H 0.479298 0.579021 0.834164 0.070 Uiso 1 1 d G U . . .
H7B H 0.461917 0.664416 0.910875 0.070 Uiso 1 1 d G U . . .
C3 C 0.4559(7) 0.5163(5) 0.5483(4) 0.0171(10) Uani 1 1 d . . . . .
H3 H 0.438375 0.443350 0.504222 0.021 Uiso 1 1 calc R U . . .
C2 C 0.6209(6) 0.5333(5) 0.5934(3) 0.0125(9) Uani 1 1 d . . . . .
C6 C 0.2011(6) 0.8226(5) 0.6634(3) 0.0112(9) Uani 1 1 d . . . . .
C1 C 0.7801(6) 0.4321(5) 0.5775(3) 0.0120(9) Uani 1 1 d . . . . .
C4 C 0.3159(6) 0.6103(5) 0.5699(3) 0.0167(10) Uani 1 1 d . . . . .
H4 H 0.202084 0.600316 0.541470 0.020 Uiso 1 1 calc R U . . .
C7 C 0.5213(7) 0.7305(5) 0.6756(3) 0.0144(9) Uani 1 1 d . . . . .
H7 H 0.544573 0.805217 0.717516 0.017 Uiso 1 1 calc R U . . .
C5 C 0.3488(6) 0.7197(5) 0.6348(3) 0.0126(9) Uani 1 1 d . . . . .


_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
Co01 O4 2.175(3) 3_646 ?
Co01 O3 2.153(3) 1_655 ?
Co01 O5 2.057(4) . ?
Co01 O2 2.073(3) . ?
Co01 O6 2.041(4) . ?
Co01 N1 2.147(4) . ?
O4 C6 1.254(6) . ?
O3 C6 1.253(6) . ?
O1 C1 1.239(6) . ?
O5 H5A 0.9066 . ?
O5 H5B 0.9098 . ?
O2 C1 1.261(6) . ?
O6 H6A 0.88(7) . ?
O6 H6B 0.87(7) . ?
N1 C2 1.353(6) . ?
N1 C7 1.326(6) . ?
O7 H7A 0.8498 . ?
O7 H7B 0.8501 . ?
C3 H3 0.9300 . ?
C3 C2 1.375(7) . ?
C3 C4 1.389(7) . ?
C2 C1 1.524(6) . ?
C6 C5 1.506(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.392(7) . ?
C7 H7 0.9300 . ?
C7 C5 1.393(7) . ?

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
O3 Co01 O4 174.00(14) 1_655 3_646 ?
O5 Co01 O4 88.56(14) . 3_646 ?
O5 Co01 O3 93.63(14) . 1_655 ?
O5 Co01 O2 88.18(15) . . ?
O5 Co01 N1 164.64(15) . . ?
O2 Co01 O4 87.92(14) . 3_646 ?
O2 Co01 O3 97.72(14) . 1_655 ?
O2 Co01 N1 77.34(14) . . ?
O6 Co01 O4 87.16(14) . 3_646 ?
O6 Co01 O3 86.99(14) . 1_655 ?
O6 Co01 O5 98.93(17) . . ?
O6 Co01 O2 171.25(15) . . ?
O6 Co01 N1 95.08(15) . . ?
N1 Co01 O4 85.88(15) . 3_646 ?
N1 Co01 O3 93.35(14) . 1_655 ?
C6 O4 Co01 127.5(3) . 3_656 ?
C6 O3 Co01 134.9(3) . 1_455 ?
Co01 O5 H5A 112.4 . . ?
Co01 O5 H5B 113.2 . . ?
H5A O5 H5B 100.7 . . ?
C1 O2 Co01 117.5(3) . . ?
Co01 O6 H6A 118(4) . . ?
Co01 O6 H6B 111(5) . . ?
H6A O6 H6B 115(6) . . ?
C2 N1 Co01 112.3(3) . . ?
C7 N1 Co01 128.2(3) . . ?
C7 N1 C2 118.2(4) . . ?
H7A O7 H7B 104.5 . . ?
C2 C3 H3 120.7 . . ?
C2 C3 C4 118.6(4) . . ?
C4 C3 H3 120.7 . . ?
N1 C2 C3 122.9(4) . . ?
N1 C2 C1 114.5(4) . . ?
C3 C2 C1 122.5(4) . . ?
O4 C6 C5 116.8(4) . . ?
O3 C6 O4 124.8(4) . . ?
O3 C6 C5 118.4(4) . . ?
O1 C1 O2 124.7(4) . . ?
O1 C1 C2 119.4(4) . . ?
O2 C1 C2 115.9(4) . . ?
C3 C4 H4 120.6 . . ?
C3 C4 C5 118.9(4) . . ?
C5 C4 H4 120.6 . . ?
N1 C7 H7 118.6 . . ?
N1 C7 C5 122.8(4) . . ?
C5 C7 H7 118.6 . . ?
C4 C5 C6 121.4(4) . . ?
C4 C5 C7 118.5(4) . . ?
C7 C5 C6 120.0(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co01 O4 C6 O3 17.6(7) 3_656 . . . ?
Co01 O4 C6 C5 -161.6(3) 3_656 . . . ?
Co01 O3 C6 O4 -124.7(5) 1_455 . . . ?
Co01 O3 C6 C5 54.5(6) 1_455 . . . ?
Co01 O2 C1 O1 -168.0(4) . . . . ?
Co01 O2 C1 C2 12.2(5) . . . . ?
Co01 N1 C2 C3 167.2(4) . . . . ?
Co01 N1 C2 C1 -11.2(5) . . . . ?
Co01 N1 C7 C5 -163.7(3) . . . . ?
O4 C6 C5 C4 -149.0(5) . . . . ?
O4 C6 C5 C7 32.8(6) . . . . ?
O3 C6 C5 C4 31.8(7) . . . . ?
O3 C6 C5 C7 -146.4(5) . . . . ?
N1 C2 C1 O1 -179.9(4) . . . . ?
N1 C2 C1 O2 0.0(6) . . . . ?
N1 C7 C5 C6 176.4(4) . . . . ?
N1 C7 C5 C4 -1.8(7) . . . . ?
C3 C2 C1 O1 1.6(7) . . . . ?
C3 C2 C1 O2 -178.5(5) . . . . ?
C3 C4 C5 C6 -178.2(5) . . . . ?
C3 C4 C5 C7 0.0(7) . . . . ?
C2 N1 C7 C5 2.2(7) . . . . ?
C2 C3 C4 C5 1.3(8) . . . . ?
C4 C3 C2 N1 -0.9(8) . . . . ?
C4 C3 C2 C1 177.4(4) . . . . ?
C7 N1 C2 C3 -0.8(7) . . . . ?
C7 N1 C2 C1 -179.3(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.832
_oxdiff_exptl_absorpt_empirical_full_min 0.568
