# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_Complex
_database_code_depnum_ccdc_archive 'CCDC 2096225'
_audit_update_record             
;
2021-09-30 deposited with the CCDC.	2022-03-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H12 N2 O2 Cd, 2 H2 O'
_chemical_formula_sum            'C18 H16 Cd N2 O4'
_chemical_formula_weight         436.73

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.6553(14)
_cell_length_b                   5.3152(6)
_cell_length_c                   11.4050(12)
_cell_angle_alpha                90
_cell_angle_beta                 108.258(3)
_cell_angle_gamma                90
_cell_volume                     786.11(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    999
_cell_measurement_theta_min      3.142
_cell_measurement_theta_max      25.00

_exptl_crystal_description       hexagonal
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.845
_exptl_crystal_F_000             436
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    1.416
_shelx_estimated_absorpt_T_min   0.718
_shelx_estimated_absorpt_T_max   0.848
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.718
_exptl_absorpt_correction_T_max  0.848
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8851
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_av_R_equivalents  0.0635
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.142
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_full        24.996
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             1386
_reflns_number_gt                1129
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+1.9503P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1386
_refine_ls_number_parameters     120
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0261
_refine_ls_wR_factor_ref         0.0601
_refine_ls_wR_factor_gt          0.0540
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Cd Cd 0.500000 0.500000 0.500000 0.00975(12) Uani 1 2 d S . P . .
O1 O 0.58484(18) 0.7544(5) 0.4067(2) 0.0125(6) Uani 1 1 d . . . . .
N1 N 0.6705(2) 0.3828(6) 0.5774(3) 0.0121(7) Uani 1 1 d . . . . .
C1 C 0.7117(3) 0.2005(7) 0.6561(3) 0.0145(8) Uani 1 1 d . . . . .
H1 H 0.667996 0.093526 0.680954 0.017 Uiso 1 1 calc R U . . .
C2 C 0.8188(3) 0.1611(7) 0.7041(3) 0.0175(9) Uani 1 1 d . . . . .
H2 H 0.845284 0.031943 0.760098 0.021 Uiso 1 1 calc R U . . .
C3 C 0.8832(3) 0.3162(7) 0.6670(3) 0.0157(8) Uani 1 1 d . . . . .
H3 H 0.954227 0.293371 0.698243 0.019 Uiso 1 1 calc R U . . .
C4 C 0.8425(3) 0.5111(8) 0.5814(3) 0.0136(7) Uani 1 1 d . . . . .
C5 C 0.9042(3) 0.6738(7) 0.5373(3) 0.0163(9) Uani 1 1 d . . . . .
H5 H 0.975659 0.659396 0.566144 0.020 Uiso 1 1 calc R U . . .
C6 C 0.8585(3) 0.8537(7) 0.4517(3) 0.0176(9) Uani 1 1 d . . . . .
H6 H 0.899636 0.959996 0.422357 0.021 Uiso 1 1 calc R U . . .
C7 C 0.7512(3) 0.8810(7) 0.4074(3) 0.0154(8) Uani 1 1 d . . . . .
H7 H 0.722955 1.004627 0.348896 0.018 Uiso 1 1 calc R U . . .
C8 C 0.6857(3) 0.7299(7) 0.4479(3) 0.0103(8) Uani 1 1 d . . . . .
C9 C 0.7335(3) 0.5381(7) 0.5374(3) 0.0114(8) Uani 1 1 d . . . . .
OW1 O 0.4834(2) 0.1969(5) 0.3451(2) 0.0184(6) Uani 1 1 d . . . . .
H1W H 0.464(3) 0.214(8) 0.267(4) 0.027(13) Uiso 1 1 d . . . . .
H2W H 0.517200 0.053500 0.357400 0.11(3) Uiso 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
Cd O1 2.253(2) 3_666 ?
Cd O1 2.253(2) . ?
Cd N1 2.302(3) . ?
Cd N1 2.302(3) 3_666 ?
Cd OW1 2.349(3) 3_666 ?
Cd OW1 2.349(3) . ?
O1 C8 1.316(4) . ?
N1 C1 1.321(5) . ?
N1 C9 1.369(5) . ?
C1 C2 1.408(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.366(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.413(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.405(5) . ?
C4 C9 1.422(5) . ?
C5 C6 1.369(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.400(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.384(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.445(5) . ?
OW1 H1W 0.85(4) . ?
OW1 H2W 0.880(3) . ?

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 Cd O1 180.0 3_666 . ?
O1 Cd N1 105.32(10) 3_666 . ?
O1 Cd N1 74.68(10) . . ?
O1 Cd N1 74.68(10) 3_666 3_666 ?
O1 Cd N1 105.32(10) . 3_666 ?
N1 Cd N1 180.0 . 3_666 ?
O1 Cd OW1 89.96(9) 3_666 3_666 ?
O1 Cd OW1 90.04(9) . 3_666 ?
N1 Cd OW1 92.82(10) . 3_666 ?
N1 Cd OW1 87.18(10) 3_666 3_666 ?
O1 Cd OW1 90.04(9) 3_666 . ?
O1 Cd OW1 89.96(9) . . ?
N1 Cd OW1 87.18(10) . . ?
N1 Cd OW1 92.82(10) 3_666 . ?
OW1 Cd OW1 180.0 3_666 . ?
C8 O1 Cd 114.1(2) . . ?
C1 N1 C9 119.4(3) . . ?
C1 N1 Cd 128.6(3) . . ?
C9 N1 Cd 112.0(2) . . ?
N1 C1 C2 122.9(4) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C3 C2 C1 118.8(4) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C2 C3 C4 120.3(4) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C5 C4 C3 123.2(3) . . ?
C5 C4 C9 119.4(3) . . ?
C3 C4 C9 117.4(3) . . ?
C6 C5 C4 119.6(4) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C5 C6 C7 121.4(4) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 H6 119.3 . . ?
C8 C7 C6 122.1(4) . . ?
C8 C7 H7 118.9 . . ?
C6 C7 H7 118.9 . . ?
O1 C8 C7 122.5(3) . . ?
O1 C8 C9 120.8(3) . . ?
C7 C8 C9 116.7(3) . . ?
N1 C9 C4 121.3(3) . . ?
N1 C9 C8 118.0(3) . . ?
C4 C9 C8 120.7(3) . . ?
Cd OW1 H1W 130(3) . . ?
Cd OW1 H2W 123.5(2) . . ?
H1W OW1 H2W 104(3) . . ?

_refine_diff_density_max         0.727
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.099



