# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 2336490'
loop_
_audit_author_name
_audit_author_address
'Yan-Wu Zhao '
;Shanxi Normal University
China
;
_audit_update_record             
;
2024-02-29 deposited with the CCDC.	2024-06-03 downloaded from the CCDC.
;
_audit_creation_date             2020-06-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H8 Cd N2 O6'
_chemical_formula_sum            'C19 H8 Cd N2 O6'
_chemical_formula_weight         472.67
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N Cd'
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'
Cd Cd -0.8075 1.2024 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   5.0417(2)
_cell_length_b                   25.2931(9)
_cell_length_c                   20.3733(10)
_cell_angle_alpha                90
_cell_angle_beta                 96.179(4)
_cell_angle_gamma                90
_cell_volume                     2582.91(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2083
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.1790
_cell_measurement_theta_min      3.8550
_shelx_estimated_absorpt_T_max   0.926
_shelx_estimated_absorpt_T_min   0.910
_exptl_absorpt_coefficient_mu    0.873
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_colour            'faint yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_av_unetI/netI     0.0954
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10284
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         3.375
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0710
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      5.00  90.00   1.00   30.00    --   21.77  38.00 150.00   85
  2  ω     -4.00  43.00   1.00   30.00    --   21.77 -57.00   0.00   47
  3  ω      9.00  92.00   1.00   30.00    --   21.77  38.00-150.00   83
  4  ω    -20.00   7.00   1.00   30.00    --  -22.08 -99.00 150.00   27
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0141716000
_diffrn_orient_matrix_UB_12      0.0128971000
_diffrn_orient_matrix_UB_13      0.0311029000
_diffrn_orient_matrix_UB_21      0.0298730000
_diffrn_orient_matrix_UB_22      -0.0245820000
_diffrn_orient_matrix_UB_23      0.0158374000
_diffrn_orient_matrix_UB_31      0.1375778000
_diffrn_orient_matrix_UB_32      0.0040203000
_diffrn_orient_matrix_UB_33      -0.0027741000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3184
_reflns_number_total             4519
_reflns_odcompleteness_completeness 99.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.652
_refine_diff_density_min         -0.521
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.912
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         4519
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0428
_refine_ls_restrained_S_all      0.912
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0131P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0619
_refine_ls_wR_factor_ref         0.0669
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C8(H8), C9(H9), C16(H16), C17(H17), C18(H18), C19(H19)
;
_atom_sites_solution_hydrogens   geom
_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
Cd1 Cd -0.18009(6) 0.53825(2) 0.43593(2) 0.02124(9) Uani 1 1 d . . . . .
O1 O 0.0131(5) 0.49260(11) 0.36154(14) 0.0312(8) Uani 1 1 d . . . . .
O2 O 0.4453(5) 0.50981(11) 0.37533(14) 0.0297(7) Uani 1 1 d . . . . .
O3 O 0.3828(5) 0.42193(10) 0.48361(14) 0.0266(7) Uani 1 1 d . . . . .
O4 O 0.7874(5) 0.45824(11) 0.49106(12) 0.0233(6) Uani 1 1 d . . . . .
O5 O 0.9698(7) 0.23490(14) 0.28621(17) 0.0649(11) Uani 1 1 d . . . . .
O6 O 0.2630(7) 0.28858(13) 0.14890(17) 0.0567(10) Uani 1 1 d . . . . .
N1 N 0.6031(7) 0.26020(14) 0.2207(2) 0.0381(10) Uani 1 1 d . . . . .
N2 N 0.6338(7) 0.11857(14) 0.11209(18) 0.0330(10) Uani 1 1 d . . . . .
C1 C 0.2515(8) 0.48070(16) 0.3583(2) 0.0238(10) Uani 1 1 d . . . . .
C2 C 0.2974(7) 0.42872(16) 0.3246(2) 0.0224(10) Uani 1 1 d . . . . .
C3 C 0.1403(9) 0.42065(18) 0.2671(2) 0.0400(13) Uani 1 1 d . . . . .
H3 H 0.0044 0.4446 0.2546 0.048 Uiso 1 1 calc R . . . .
C4 C 0.1761(9) 0.37716(18) 0.2259(2) 0.0420(13) Uani 1 1 d . . . . .
H4 H 0.0645 0.3725 0.1869 0.050 Uiso 1 1 calc R . . . .
C5 C 0.3752(8) 0.34200(17) 0.2435(2) 0.0306(11) Uani 1 1 d . . . . .
C6 C 0.5428(8) 0.34852(16) 0.3023(2) 0.0243(10) Uani 1 1 d . . . . .
C7 C 0.7495(8) 0.31180(17) 0.3194(2) 0.0284(11) Uani 1 1 d . . . . .
C8 C 0.9131(8) 0.31785(17) 0.3761(2) 0.0354(12) Uani 1 1 d . . . . .
H8 H 1.0565 0.2950 0.3857 0.042 Uiso 1 1 calc R . . . .
C9 C 0.8679(8) 0.35827(16) 0.4205(2) 0.0297(11) Uani 1 1 d . . . . .
H9 H 0.9783 0.3612 0.4599 0.036 Uiso 1 1 calc R . . . .
C10 C 0.6639(7) 0.39348(15) 0.4066(2) 0.0211(10) Uani 1 1 d . . . . .
C11 C 0.5008(7) 0.39149(15) 0.3459(2) 0.0178(9) Uani 1 1 d . . . . .
C12 C 0.6067(8) 0.42796(15) 0.4643(2) 0.0199(10) Uani 1 1 d . . . . .
C13 C 0.7894(9) 0.26648(18) 0.2758(2) 0.0383(13) Uani 1 1 d . . . . .
C14 C 0.4031(9) 0.29654(19) 0.1994(2) 0.0388(13) Uani 1 1 d . . . . .
C15 C 0.6141(9) 0.21171(18) 0.1825(2) 0.0387(13) Uani 1 1 d . . . . .
C16 C 0.7734(10) 0.20718(19) 0.1349(3) 0.0567(17) Uani 1 1 d . . . . .
H16 H 0.8815 0.2353 0.1252 0.068 Uiso 1 1 calc R . . . .
C17 C 0.7775(9) 0.15992(19) 0.0994(3) 0.0531(16) Uani 1 1 d . . . . .
H17 H 0.8864 0.1577 0.0655 0.064 Uiso 1 1 calc R . . . .
C18 C 0.4710(10) 0.1247(2) 0.1589(3) 0.0678(19) Uani 1 1 d . . . . .
H18 H 0.3615 0.0967 0.1680 0.081 Uiso 1 1 calc R . . . .
C19 C 0.4577(11) 0.1709(2) 0.1943(3) 0.068(2) Uani 1 1 d . . . . .
H19 H 0.3404 0.1736 0.2264 0.082 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
Cd1 O1 2.213(3) . ?
Cd1 O2 2.260(3) 1_455 ?
Cd1 O3 2.260(2) 3_566 ?
Cd1 O4 2.347(3) 3_666 ?
Cd1 O4 2.329(3) 1_455 ?
Cd1 N2 2.278(3) 2 ?
O1 C1 1.248(4) . ?
O2 Cd1 2.260(3) 1_655 ?
O2 C1 1.243(4) . ?
O3 Cd1 2.260(2) 3_566 ?
O3 C12 1.244(4) . ?
O4 Cd1 2.329(3) 1_655 ?
O4 Cd1 2.347(3) 3_666 ?
O4 C12 1.268(4) . ?
O5 C13 1.212(5) . ?
O6 C14 1.200(5) . ?
N1 C13 1.392(6) . ?
N1 C14 1.399(6) . ?
N1 C15 1.458(5) . ?
N2 Cd1 2.277(3) 2_545 ?
N2 C17 1.314(5) . ?
N2 C18 1.332(5) . ?
C1 C2 1.513(5) . ?
C2 C3 1.357(6) . ?
C2 C11 1.425(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.407(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.360(6) . ?
C5 C6 1.400(6) . ?
C5 C14 1.476(6) . ?
C6 C7 1.411(5) . ?
C6 C11 1.434(5) . ?
C7 C8 1.354(6) . ?
C7 C13 1.478(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.399(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.367(5) . ?
C10 C11 1.411(5) . ?
C10 C12 1.516(5) . ?
C15 C16 1.329(5) . ?
C15 C19 1.338(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.398(6) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C18 C19 1.378(6) . ?
C19 H19 0.9300 . ?

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
O1 Cd1 O2 82.14(9) . 1_455 ?
O1 Cd1 O3 174.97(10) . 3_566 ?
O1 Cd1 O4 86.32(9) . 1_455 ?
O1 Cd1 O4 92.89(9) . 3_666 ?
O1 Cd1 N2 95.64(11) . 2 ?
O2 Cd1 O3 96.98(9) 1_455 3_566 ?
O2 Cd1 O4 83.62(10) 1_455 1_455 ?
O2 Cd1 O4 163.11(10) 1_455 3_666 ?
O2 Cd1 N2 99.64(12) 1_455 2 ?
O3 Cd1 O4 86.56(9) 3_566 3_666 ?
O3 Cd1 O4 88.66(9) 3_566 1_455 ?
O3 Cd1 N2 89.39(11) 3_566 2 ?
O4 Cd1 O4 79.95(10) 1_455 3_666 ?
N2 Cd1 O4 96.90(12) 2 3_666 ?
N2 Cd1 O4 176.39(12) 2 1_455 ?
C1 O1 Cd1 131.2(3) . . ?
C1 O2 Cd1 157.9(3) . 1_655 ?
C12 O3 Cd1 132.2(3) . 3_566 ?
Cd1 O4 Cd1 100.06(10) 1_655 3_666 ?
C12 O4 Cd1 144.5(3) . 3_666 ?
C12 O4 Cd1 113.7(2) . 1_655 ?
C13 N1 C14 125.2(4) . . ?
C13 N1 C15 117.8(4) . . ?
C14 N1 C15 117.0(4) . . ?
C17 N2 Cd1 122.8(3) . 2_545 ?
C17 N2 C18 116.3(4) . . ?
C18 N2 Cd1 120.7(3) . 2_545 ?
O1 C1 C2 115.4(4) . . ?
O2 C1 O1 125.1(4) . . ?
O2 C1 C2 119.2(3) . . ?
C3 C2 C1 114.8(4) . . ?
C3 C2 C11 119.9(4) . . ?
C11 C2 C1 125.2(4) . . ?
C2 C3 H3 118.9 . . ?
C2 C3 C4 122.1(4) . . ?
C4 C3 H3 118.9 . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.5(5) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 C6 120.6(4) . . ?
C4 C5 C14 117.7(5) . . ?
C6 C5 C14 121.7(4) . . ?
C5 C6 C7 119.7(4) . . ?
C5 C6 C11 120.3(4) . . ?
C7 C6 C11 120.0(4) . . ?
C6 C7 C13 120.4(4) . . ?
C8 C7 C6 120.2(4) . . ?
C8 C7 C13 119.4(4) . . ?
C7 C8 H8 119.8 . . ?
C7 C8 C9 120.4(4) . . ?
C9 C8 H8 119.8 . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 121.0(4) . . ?
C10 C9 H9 119.5 . . ?
C9 C10 C11 120.8(4) . . ?
C9 C10 C12 114.7(4) . . ?
C11 C10 C12 124.0(4) . . ?
C2 C11 C6 117.5(4) . . ?
C10 C11 C2 125.2(4) . . ?
C10 C11 C6 117.4(4) . . ?
O3 C12 O4 124.9(4) . . ?
O3 C12 C10 115.4(4) . . ?
O4 C12 C10 119.5(3) . . ?
O5 C13 N1 119.7(4) . . ?
O5 C13 C7 123.6(5) . . ?
N1 C13 C7 116.7(4) . . ?
O6 C14 N1 119.6(4) . . ?
O6 C14 C5 124.5(5) . . ?
N1 C14 C5 115.8(4) . . ?
C16 C15 N1 121.6(4) . . ?
C16 C15 C19 118.7(4) . . ?
C19 C15 N1 119.8(4) . . ?
C15 C16 H16 120.2 . . ?
C15 C16 C17 119.6(4) . . ?
C17 C16 H16 120.2 . . ?
N2 C17 C16 122.7(4) . . ?
N2 C17 H17 118.7 . . ?
C16 C17 H17 118.7 . . ?
N2 C18 H18 118.6 . . ?
N2 C18 C19 122.9(5) . . ?
C19 C18 H18 118.6 . . ?
C15 C19 C18 119.7(4) . . ?
C15 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.385 0.000 0.500 603.5 102.1 ?
2 -0.494 0.500 1.000 603.5 102.1 ?

_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 1.040
_oxdiff_exptl_absorpt_empirical_full_min 0.970
_exptl_crystal_recrystallization_method 'solventthermal mehod'
_exptl_crystal_preparation       Luminescent
