# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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. 
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data_a
_database_code_depnum_ccdc_archive 'CCDC 2193893'
loop_
_audit_author_name
_audit_author_address
'Xiu-Yan Dong'
;Lanzhou Jiaotong University
China
;
_audit_update_record             
;
2022-09-05 deposited with the CCDC.	2022-09-21 downloaded from the CCDC.
;

_vrf_FORMU01_a                   
;
PROBLEM:    There is a discrepancy between the atom counts in the
            _chemical_formula_sum and the formula from the _atom_site* data.
            Atom count from _chemical_formula_sum:C22 H13 Cd2 O9.5
            Atom count from the _atom_site data:  C22 H10 Cd2 O9.5
RESPONSE:  Water H-atoms not included in model.
;

_vrf_PLAT971_a                   
;
PROBLEM:  Check Calcd Resid. Dens.  1.02Ang From Cd3'            2.59 eA-3  
RESPONSE: Crystal may be a mosaic, and diffraction is of marginal quality 
although the specimen was measured at low temperature.  The space group is 
C2/c but the diffraction has a large number of (h0l = 2n+1) reflections that
are of non-zero intensity.  A refinement in the C2 space group also gave a high
R-index but PLATON with 97% certainty that the space group should be C2/c.

The structure is disordered in the Cd atoms, and this disorder also affected 
some of the carboxyl O-atoms.  The occupancy disorder was assumed to be of the
1:1 type.  

A number of reflections had to be omitted because of poor agreement.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Cd2 (H2O)1.5 (C22 H10 O8)'
_chemical_formula_sum            'C22 H13 Cd2 O9.5'
_chemical_formula_weight         654.12

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1061 3.6794 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

loop_
_space_group_symop_operation_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'
'-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                   25.4704(4)
_cell_length_b                   10.9922(1)
_cell_length_c                   14.0786(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.336(1)
_cell_angle_gamma                90
_cell_volume                     3938.39(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9918
_cell_measurement_theta_min      1.37
_cell_measurement_theta_max      29.87

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.206
_exptl_crystal_F_000             2536
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    12.152
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4772
_exptl_absorpt_correction_T_max  0.7518
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker diffractometer'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22427
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_av_R_equivalents  0.0620
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.811
_diffrn_reflns_theta_max         54.999
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.980
_reflns_number_total             3685
_reflns_number_gt                3196
_reflns_threshold_expression     'I > 2σ(I)'

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_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)+(0.1051P)²+224.5393P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00033(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3685
_refine_ls_number_parameters     352
_refine_ls_number_restraints     98
_refine_ls_R_factor_all          0.1206
_refine_ls_R_factor_gt           0.1098
_refine_ls_wR_factor_ref         0.2790
_refine_ls_wR_factor_gt          0.2723
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_restrained_S_all      1.115
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001

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 0.50668(15) 0.51209(17) 0.2735(3) 0.0578(13) Uani 0.5 1 d . . P A -1
O1W O 0.5324(12) 0.476(2) 0.416(2) 0.081(8) Uani 0.5 1 d . U P A -1
O2W O 0.4786(7) 0.554(2) 0.1183(15) 0.056(6) Uani 0.5 1 d . U P A -1
O3W O 0.5081(16) 0.308(3) 0.294(2) 0.101(10) Uani 0.5 1 d . U P A -1
Cd2 Cd 0.500000 0.8495(12) 0.250000 0.025(3) Uani 0.5 2 d S TU P A .
Cd2' Cd 0.5062(11) 0.8693(14) 0.2682(18) 0.036(3) Uani 0.25 1 d . U P A .
Cd3 Cd 0.45149(18) 1.1335(4) 0.5111(4) 0.0712(15) Uani 0.5 1 d . . P B 1
Cd3' Cd 0.4611(2) 1.1497(6) 0.4660(4) 0.092(2) Uani 0.5 1 d . . P B 2
O1 O 0.4223(5) 0.5472(11) 0.3255(12) 0.083(5) Uani 1 1 d . . . . .
O2 O 0.4436(5) 0.6922(10) 0.2297(10) 0.070(4) Uani 1 1 d . . . . .
O3 O 0.4783(4) 0.8092(11) 0.4042(8) 0.059(3) Uani 1 1 d . . . . .
O4 O 0.4434(4) 0.9393(12) 0.5035(9) 0.063(3) Uani 1 1 d . . . . .
O5 O 0.1300(13) 1.3138(14) 0.4928(16) 0.047(5) Uani 0.5 1 d D U P C 1
O6 O 0.0756(8) 1.157(3) 0.4832(18) 0.061(5) Uani 0.5 1 d D U P C 1
O5' O 0.1306(13) 1.3116(15) 0.4620(16) 0.047(5) Uani 0.5 1 d D . P C 2
O6' O 0.0791(9) 1.165(3) 0.5144(18) 0.061(5) Uani 0.5 1 d D . P C 2
O7 O 0.0508(11) 0.634(2) 0.1767(18) 0.078(6) Uani 0.5 1 d D U P D 1
O8 O 0.0652(12) 0.4666(18) 0.2635(16) 0.066(5) Uani 0.5 1 d D U P D 1
O7' O 0.0473(11) 0.587(3) 0.1615(16) 0.078(6) Uani 0.5 1 d D . P D 2
O8' O 0.0669(13) 0.483(2) 0.2919(14) 0.066(5) Uani 0.5 1 d D . P D 2
C1 C 0.4174(5) 0.6513(13) 0.2996(12) 0.049(4) Uani 1 1 d . . . . .
C2 C 0.3757(4) 0.7299(12) 0.3413(10) 0.036(3) Uani 1 1 d . . . . .
C3 C 0.3246(4) 0.7010(11) 0.3116(8) 0.028(2) Uani 1 1 d . . . . .
H3 H 0.318874 0.632170 0.271730 0.033 Uiso 1 1 calc R U . . .
C4 C 0.2810(4) 0.7699(11) 0.3384(8) 0.028(2) Uani 1 1 d . . . . .
C5 C 0.2891(5) 0.8735(10) 0.3950(8) 0.029(2) Uani 1 1 d . . . . .
C6 C 0.3413(5) 0.8966(11) 0.4282(9) 0.032(3) Uani 1 1 d . . . . .
H6 H 0.347419 0.963247 0.470153 0.038 Uiso 1 1 calc R U . . .
C7 C 0.3838(5) 0.8278(11) 0.4033(10) 0.037(3) Uani 1 1 d . . . . .
C8 C 0.4367(5) 0.8546(15) 0.4425(12) 0.052(4) Uani 1 1 d . . . . .
C9 C 0.2468(4) 0.9550(11) 0.4219(8) 0.028(2) Uani 1 1 d . . . . .
C10 C 0.2523(5) 1.0799(11) 0.4091(9) 0.033(3) Uani 1 1 d . . . . .
H10 H 0.283921 1.111531 0.385629 0.040 Uiso 1 1 calc R U . . .
C11 C 0.2119(6) 1.1582(12) 0.4305(10) 0.043(3) Uani 1 1 d . . . . .
H11 H 0.216199 1.243287 0.422010 0.052 Uiso 1 1 calc R U . . .
C12 C 0.1660(6) 1.1144(12) 0.4635(9) 0.042(3) Uani 1 1 d . . . . .
C13 C 0.1594(5) 0.9931(14) 0.4785(9) 0.043(3) Uani 1 1 d . . . . .
H13 H 0.127696 0.963849 0.503403 0.051 Uiso 1 1 calc R U . . .
C14 C 0.1992(4) 0.9119(11) 0.4574(9) 0.030(3) Uani 1 1 d . . . . .
H14 H 0.194359 0.827127 0.466990 0.036 Uiso 1 1 calc R U . . .
C15 C 0.1220(5) 1.2008(10) 0.4811(7) 0.056(4) Uani 1 1 d D . . . .
C16 C 0.2284(4) 0.7228(12) 0.3074(9) 0.033(3) Uani 1 1 d . . . . .
C17 C 0.1912(5) 0.7912(14) 0.2550(10) 0.043(3) Uani 1 1 d . . . . .
H17 H 0.199526 0.871907 0.236769 0.051 Uiso 1 1 calc R U . . .
C18 C 0.1427(6) 0.7434(18) 0.2292(12) 0.059(5) Uani 1 1 d . . . . .
H18 H 0.117785 0.790359 0.193023 0.071 Uiso 1 1 calc R U . . .
C19 C 0.1306(5) 0.6246(19) 0.2572(13) 0.064(6) Uani 1 1 d . . . . .
C20 C 0.1674(6) 0.5556(16) 0.3073(11) 0.053(4) Uani 1 1 d . . . . .
H20 H 0.159307 0.474772 0.325522 0.064 Uiso 1 1 calc R U . . .
C21 C 0.2154(5) 0.6038(13) 0.3305(10) 0.040(3) Uani 1 1 d . . . . .
H21 H 0.240784 0.554698 0.363513 0.048 Uiso 1 1 calc R U . . .
C22 C 0.0785(7) 0.5666(14) 0.2320(10) 0.074(5) Uani 1 1 d D U . . .


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 O1W 2.12(3) . ?
Cd1 O3W 2.27(3) . ?
Cd1 O2W 2.32(2) . ?
Cd1 O1 2.330(13) . ?
Cd1 O2 2.607(14) . ?
Cd2 O8 2.10(3) 3 ?
Cd2 O2 2.258(14) . ?
Cd2 O3 2.305(12) . ?
Cd2 O8' 2.31(3) 3 ?
Cd2' O8' 2.00(3) 3 ?
Cd3 O4 2.147(14) . ?
Cd3 O5 2.15(3) 7_576 ?
Cd3 O3 2.201(12) 5_676 ?
Cd3 O6 2.41(3) 7_576 ?
Cd3' O6' 2.30(3) 7_576 ?
Cd3' O3 2.387(13) 5_676 ?
Cd3' O4 2.420(15) . ?
Cd3' O5' 2.62(3) 7_576 ?
Cd3' O4 2.639(12) 5_676 ?
O1 C1 1.206(19) . ?
O2 C1 1.294(19) . ?
O3 C8 1.306(17) . ?
O4 C8 1.273(18) . ?
O5 C15 1.268(15) . ?
O6 C15 1.279(15) . ?
O5' C15 1.268(15) . ?
O6' C15 1.269(15) . ?
O7 C22 1.270(16) . ?
O8 C22 1.238(16) . ?
O7' C22 1.265(16) . ?
O8' C22 1.291(16) . ?
C1 C2 1.506(18) . ?
C2 C3 1.386(16) . ?
C2 C7 1.396(18) . ?
C3 C4 1.409(16) . ?
C4 C5 1.400(16) . ?
C4 C16 1.485(15) . ?
C5 C6 1.414(17) . ?
C5 C9 1.464(16) . ?
C6 C7 1.377(17) . ?
C7 C8 1.465(16) . ?
C9 C10 1.393(17) . ?
C9 C14 1.411(16) . ?
C10 C11 1.383(19) . ?
C11 C12 1.36(2) . ?
C12 C13 1.36(2) . ?
C12 C15 1.496(18) . ?
C13 C14 1.392(16) . ?
C16 C21 1.39(2) . ?
C16 C17 1.396(17) . ?
C17 C18 1.38(2) . ?
C18 C19 1.40(3) . ?
C19 C20 1.38(3) . ?
C19 C22 1.50(2) . ?
C20 C21 1.359(19) . ?

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
O1W Cd1 O3W 71.8(11) . . ?
O1W Cd1 O2W 179.6(11) . . ?
O3W Cd1 O2W 108.6(11) . . ?
O1W Cd1 O1 89.4(9) . . ?
O3W Cd1 O1 97.7(10) . . ?
O2W Cd1 O1 90.6(7) . . ?
O1W Cd1 O2 122.1(8) . . ?
O3W Cd1 O2 142.2(11) . . ?
O2W Cd1 O2 57.6(7) . . ?
O1 Cd1 O2 51.8(4) . . ?
O2 Cd2 O3 78.3(5) . . ?
O2 Cd2 O8' 168.1(8) . 3 ?
O3 Cd2 O8' 94.9(6) . 3 ?
O8 Cd2' O8' 12.2(10) 3 3 ?
O8 Cd2' O3 120.3(14) 3 . ?
O8' Cd2' O3 108.7(12) 3 . ?
O8 Cd2' O2 158.8(14) 3 . ?
O8' Cd2' O2 167.9(15) 3 . ?
O3 Cd2' O2 74.5(7) . . ?
O4 Cd3 O5 100.1(5) . 7_576 ?
O4 Cd3 O3 112.7(5) . 5_676 ?
O5 Cd3 O3 134.3(6) 7_576 5_676 ?
O4 Cd3 O6 157.9(5) . 7_576 ?
O5 Cd3 O6 57.7(6) 7_576 7_576 ?
O3 Cd3 O6 86.3(6) 5_676 7_576 ?
O4 Cd3 C15 128.8(4) . 7_576 ?
O5 Cd3 C15 28.8(4) 7_576 7_576 ?
O3 Cd3 C15 110.2(4) 5_676 7_576 ?
O6 Cd3 C15 29.1(4) 7_576 7_576 ?
O4 Cd3 Cd2' 93.7(5) . 5_676 ?
O5 Cd3 Cd2' 108.0(8) 7_576 5_676 ?
O3 Cd3 Cd2' 41.7(5) 5_676 5_676 ?
O6 Cd3 Cd2' 93.6(7) 7_576 5_676 ?
C15 Cd3 Cd2' 100.2(5) 7_576 5_676 ?
O6' Cd3' O4 137.0(6) 7_576 . ?
O3 Cd3' O4 97.7(5) 5_676 . ?
O3 Cd3' O5' 103.4(6) 5_676 7_576 ?
O4 Cd3' O5' 83.9(5) . 7_576 ?
O3 Cd3' O4 51.9(4) 5_676 5_676 ?
O4 Cd3' O4 77.8(4) . 5_676 ?
C1 O1 Cd1 98.5(9) . . ?
C1 O2 Cd2 121.0(10) . . ?
C1 O2 Cd2' 116.1(11) . . ?
Cd2 O2 Cd2' 5.0(6) . . ?
C1 O2 Cd1 83.6(10) . . ?
Cd2 O2 Cd1 99.7(5) . . ?
Cd2' O2 Cd1 98.9(8) . . ?
C8 O3 Cd2' 123.2(14) . . ?
C8 O3 Cd3 108.7(9) . 5_676 ?
Cd2' O3 Cd3 95.9(8) . 5_676 ?
C8 O3 Cd2 123.0(11) . . ?
Cd2' O3 Cd2 8.8(4) . . ?
Cd3 O3 Cd2 103.5(5) 5_676 . ?
C8 O3 Cd3' 97.0(9) . 5_676 ?
Cd2' O3 Cd3' 113.1(8) . 5_676 ?
Cd3 O3 Cd3' 17.3(2) 5_676 5_676 ?
Cd2 O3 Cd3' 120.8(5) . 5_676 ?
C8 O4 Cd3 140.4(12) . . ?
C8 O4 Cd3' 124.9(12) . . ?
C8 O4 Cd3' 86.4(8) . 5_676 ?
Cd3 O4 Cd3' 105.9(5) . 5_676 ?
C15 O5 Cd3 96.4(17) . 7_576 ?
C15 O6 Cd3 84.5(16) . 7_576 ?
C15 O5' Cd3' 84.8(16) . 7_576 ?
C15 O6' Cd3' 99.5(18) . 7_576 ?
C22 O8 Cd2' 140(2) . 3_445 ?
C22 O8 Cd2 138(2) . 3_445 ?
C22 O8' Cd2' 122.1(19) . 3_445 ?
C22 O8' Cd2 118.2(17) . 3_445 ?
O1 C1 O2 120.6(14) . . ?
O1 C1 C2 119.5(13) . . ?
O2 C1 C2 119.5(14) . . ?
C3 C2 C7 118.6(11) . . ?
C3 C2 C1 114.8(11) . . ?
C7 C2 C1 126.6(11) . . ?
C2 C3 C4 122.4(11) . . ?
C5 C4 C3 119.3(10) . . ?
C5 C4 C16 124.2(10) . . ?
C3 C4 C16 116.5(10) . . ?
C4 C5 C6 116.7(10) . . ?
C4 C5 C9 123.4(11) . . ?
C6 C5 C9 119.9(11) . . ?
C7 C6 C5 123.7(11) . . ?
C6 C7 C2 119.0(11) . . ?
C6 C7 C8 120.9(12) . . ?
C2 C7 C8 120.1(11) . . ?
O4 C8 O3 118.0(11) . . ?
O4 C8 C7 119.9(12) . . ?
O3 C8 C7 121.0(12) . . ?
C10 C9 C14 118.0(11) . . ?
C10 C9 C5 119.4(11) . . ?
C14 C9 C5 122.6(11) . . ?
C11 C10 C9 120.4(12) . . ?
C12 C11 C10 120.7(12) . . ?
C13 C12 C11 120.7(12) . . ?
C13 C12 C15 120.0(13) . . ?
C11 C12 C15 119.3(12) . . ?
C12 C13 C14 120.0(13) . . ?
C13 C14 C9 120.2(12) . . ?
O5' C15 O6' 122.3(18) . . ?
O5 C15 O6 120.8(18) . . ?
O5 C15 C12 121.8(19) . . ?
O5' C15 C12 116.0(19) . . ?
O6' C15 C12 121.7(18) . . ?
O6 C15 C12 117.5(18) . . ?
C12 C15 Cd3 171.8(8) . 7_576 ?
C21 C16 C17 117.8(12) . . ?
C21 C16 C4 118.7(11) . . ?
C17 C16 C4 123.5(12) . . ?
C18 C17 C16 121.1(15) . . ?
C17 C18 C19 119.1(15) . . ?
C20 C19 C18 120.3(14) . . ?
C20 C19 C22 117.6(18) . . ?
C18 C19 C22 122.1(16) . . ?
C21 C20 C19 119.6(16) . . ?
C20 C21 C16 122.1(14) . . ?
O8 C22 O7 126(2) . . ?
O7' C22 O8' 119(2) . . ?
O8 C22 C19 123(2) . . ?
O7' C22 C19 129(2) . . ?
O7 C22 C19 111.1(19) . . ?
O8' C22 C19 111.9(19) . . ?

_refine_diff_density_max         2.454
_refine_diff_density_min         -1.876
_refine_diff_density_rms         0.244



