# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_PD-83
_database_code_depnum_ccdc_archive 'CCDC 2484446'
loop_
_audit_author_name
_audit_author_address
'Kafeel Ahmad Siddiqui'
;National Institute of Technology Raipur
India
;
_audit_update_record             
;
2025-09-02 deposited with the CCDC.	2026-03-12 downloaded from the CCDC.
;
_audit_creation_date             2022-02-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_formula_moiety         'C2 H4 Cd O6, H2 O'
_chemical_formula_sum            'C2 H6 Cd O7'
_chemical_formula_weight         254.48
_chemical_oxdiff_formula         'C4 Cd2 O14 '
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cd -0.80532 1.22853 19.22140 17.64440 4.46100 1.60290 0.59460 6.90890 24.70080
87.48250 5.06939983368
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   6.00275(8)
_cell_length_b                   6.65883(6)
_cell_length_c                   8.48721(10)
_cell_angle_alpha                74.6832(9)
_cell_angle_beta                 74.3039(11)
_cell_angle_gamma                81.0102(9)
_cell_volume                     313.678(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    15107
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4550
_cell_measurement_theta_min      2.5540
_exptl_absorpt_coefficient_mu    3.465
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39885
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.6941
_exptl_crystal_description       block
_exptl_crystal_F_000             242.5648
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.17
_diffrn_reflns_av_R_equivalents  0.1007
_diffrn_reflns_av_unetI/netI     0.0373
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            18351
_diffrn_reflns_theta_full        27.4173
_diffrn_reflns_theta_max         27.42
_diffrn_reflns_theta_min         2.56
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.9657
_diffrn_measured_fraction_theta_max 0.9657
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -4.00  77.00   0.50    0.39    --   10.70  37.00 -60.00  162
  2  ω    -10.00  79.00   0.50    0.39    --   10.70  57.00-150.00  178
  3  ω    -10.00  79.00   0.50    0.39    --   10.70  57.00 -60.00  178
  4  ω    -10.00  83.00   0.50    0.39    --   10.70  19.00 120.00  186
  5  ω    -16.00  79.00   0.50    0.39    --   10.70  77.00  90.00  190
  6  ω    -16.00  79.00   0.50    0.39    --   10.70  77.00 120.00  190
  7  ω    -32.00  57.00   0.50    0.39    --  -11.09  57.00  30.00  178
  8  ω    -32.00  57.00   0.50    0.39    --  -11.09  57.00 -90.00  178
  9  ω    -32.00  57.00   0.50    0.39    --  -11.09  57.00 -60.00  178
 10  ω    -38.00  58.00   0.50    0.39    --  -11.09  77.00 -60.00  192
 11  ω    -56.00  21.00   0.50    0.39    --   10.70 -37.00-180.00  154
 12  ω    -23.00  24.00   0.50    0.39    --  -11.09 -99.00-120.00   94
 13  ω     14.00  63.00   0.50    0.39    --   10.70-128.00-101.00   98
 14  ω    -23.00  46.00   0.50    0.39    --   10.70 -99.00 120.00  138
 15  ω     21.00  72.00   0.50    0.39    --   10.70-141.00  86.00  102
 16  ω     21.00  72.00   0.50    0.39    --   10.70-141.00 168.84  102
 17  ω     12.00  61.00   0.50    0.39    --   10.70-125.00  90.00   98
 18  ω     12.00  61.00   0.50    0.39    --   10.70-125.00 120.00   98
 19  ω    -23.00  46.00   0.50    0.39    --   10.70 -99.00  90.00  138
 20  ω    -23.00  24.00   0.50    0.39    --  -11.09 -99.00 150.00   94
 21  ω    -23.00  24.00   0.50    0.39    --  -11.09 -99.00 120.00   94
 22  ω    -23.00  24.00   0.50    0.39    --  -11.09 -99.00 -30.00   94
 23  ω     12.00  61.00   0.50    0.39    --   10.70-125.00 -60.00   98
 24  ω     12.00  61.00   0.50    0.39    --   10.70-125.00-150.00   98
 25  ω     12.00  61.00   0.50    0.39    --   10.70-125.00-180.00   98
 26  ω     12.00  61.00   0.50    0.39    --   10.70-125.00-120.00   98
 27  ω    -23.00  24.00   0.50    0.39    --  -11.09 -99.00 -60.00   94
 28  ω    -62.00   5.00   0.50    0.39    --   10.70 -19.00-180.00  134
 29  ω    -62.00   5.00   0.50    0.39    --   10.70 -19.00-120.00  134
 30  ω    -62.00   5.00   0.50    0.39    --   10.70 -19.00 -30.00  134
 31  ω    -57.00  32.00   0.50    0.39    --   10.70 -57.00  60.00  178
 32  ω    -56.00  21.00   0.50    0.39    --   10.70 -37.00 120.00  154
 33  ω    -62.00   5.00   0.50    0.39    --   10.70 -19.00 120.00  134
 34  ω    -79.00  10.00   0.50    0.39    --  -11.09 -57.00 -30.00  178
 35  ω    -62.00   5.00   0.50    0.39    --   10.70 -19.00 -60.00  134
 36  ω    -66.00  86.00   0.50    0.39    --   10.70   0.00-180.00  304
 37  ω    -69.00 -40.00   0.50    0.39    --  -11.09 136.00 -89.42   58
 38  ω    -66.00  86.00   0.50    0.39    --   10.70   0.00-150.00  304
 39  ω    -66.00  86.00   0.50    0.39    --   10.70   0.00-120.00  304
 40  ω    -66.00  86.00   0.50    0.39    --   10.70   0.00 -90.00  304
 41  ω    -77.00   4.00   0.50    0.39    --  -11.09 -37.00-120.00  162
 42  ω    -83.00   5.00   0.50    0.39    --  -11.09 -19.00 -90.00  176
 43  ω    -80.00  16.00   0.50    0.39    --  -11.09 -77.00  90.00  192
 44  ω    -83.00   5.00   0.50    0.39    --  -11.09 -19.00 150.00  176
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0898958000
_diffrn_orient_matrix_UB_12      0.0045243000
_diffrn_orient_matrix_UB_13      0.0383220000
_diffrn_orient_matrix_UB_21      0.0774873000
_diffrn_orient_matrix_UB_22      0.0249790000
_diffrn_orient_matrix_UB_23      -0.0805119000
_diffrn_orient_matrix_UB_31      -0.0332583000
_diffrn_orient_matrix_UB_32      0.1079622000
_diffrn_orient_matrix_UB_33      -0.0043777000
_diffrn_oxdiff_digest_frames     
;
01ee797e03e9be2bb97ccf6d949ae3835a06760ec12
;
_diffrn_oxdiff_digest_hkl        
;
015e71412e1c5b2c55df953915d6cde0a671fd
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              7
_reflns_limit_h_min              -7
_reflns_limit_k_max              8
_reflns_limit_k_min              -8
_reflns_limit_l_max              10
_reflns_limit_l_min              0
_reflns_number_gt                1331
_reflns_number_total             1380
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.9853
_refine_diff_density_min         -0.8557
_refine_diff_density_rms         0.1616
_refine_ls_d_res_high            0.7717
_refine_ls_d_res_low             7.9452
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0715
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    9
_refine_ls_number_parameters     97
_refine_ls_number_reflns         1380
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0268
_refine_ls_restrained_S_all      1.0715
_refine_ls_shift/su_max          0.0007
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0406P)²+0.6345P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0707
_refine_ls_wR_factor_ref         0.0745
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O7(H7a,H7b)
2.b Rotating group:
 O6(H6a,H6b), O5(H5a,H5b)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
Cd1 Cd 0.45058(4) 0.18832(4) 0.79361(3) 0.01606(17) Uani 1.000000 .
O2 O 0.6208(5) -0.2490(4) 0.4753(3) 0.0218(6) Uani 1.000000 .
O4 O 1.0417(5) 0.2195(5) 0.8341(3) 0.0245(6) Uani 1.000000 .
O3 O 0.7219(4) 0.0555(4) 0.9631(3) 0.0199(6) Uani 1.000000 .
O1 O 0.5846(5) -0.1054(5) 0.6903(3) 0.0238(7) Uani 1.000000 .
O6 O 0.7733(5) 0.3586(5) 0.6152(4) 0.0262(6) Uani 1.000000 .
H6a H 0.735(2) 0.4893(8) 0.589(4) 0.0392(10) Uiso 1.000000 GR
H6b H 0.809(4) 0.322(5) 0.5221(19) 0.0392(10) Uiso 1.000000 GR
O5 O 0.3481(6) 0.4895(6) 0.8878(5) 0.0370(8) Uani 1.000000 .
H5a H 0.296(8) 0.4594(6) 0.9940(8) 0.0556(12) Uiso 1.000000 GR
H5b H 0.234(5) 0.557(4) 0.850(5) 0.0556(12) Uiso 1.000000 GR
O7 O 0.0625(6) 0.7544(8) 0.7059(5) 0.0491(9) Uani 1.000000 .
H7a H -0.0840(14) 0.779(12) 0.720(7) 0.0736(14) Uiso 1.000000 G
H7b H 0.115(9) 0.790(11) 0.5999(12) 0.0736(14) Uiso 1.000000 G
C1 C 0.5596(6) -0.1022(6) 0.5473(4) 0.0164(7) Uani 1.000000 .
C2 C 0.9322(6) 0.0796(6) 0.9415(4) 0.0171(7) Uani 1.000000 .


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 O2 2.354(2) 2_656 ?
Cd1 O4 2.368(3) 1_455 ?
Cd1 O3 2.377(2) . ?
Cd1 O3 2.360(3) 2_657 ?
Cd1 O1 2.296(3) . ?
Cd1 O6 2.350(3) . ?
Cd1 O5 2.288(4) . ?
O2 C1 1.243(5) . ?
O4 C2 1.245(5) . ?
O3 C2 1.255(4) . ?
O1 C1 1.257(4) . ?
O6 H6a 0.8499 . ?
O6 H6b 0.8498 . ?
O5 H5a 0.8498 . ?
O5 H5b 0.8498 . ?
O7 H7a 0.8498 . ?
O7 H7b 0.8498 . ?
C1 C1 1.562(7) 2_656 ?
C2 C2 1.544(7) 2_757 ?

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
O4 Cd1 O2 73.66(9) 1_455 2_656 ?
O3 Cd1 O2 146.41(9) . 2_656 ?
O3 Cd1 O2 126.21(10) 2_657 2_656 ?
O3 Cd1 O4 69.02(9) 2_657 1_455 ?
O3 Cd1 O4 136.76(9) . 1_455 ?
O1 Cd1 O2 71.25(9) . 2_656 ?
O1 Cd1 O4 105.74(11) . 1_455 ?
O1 Cd1 O3 83.12(10) . 2_657 ?
O1 Cd1 O3 84.13(10) . . ?
O6 Cd1 O2 76.78(10) . 2_656 ?
O6 Cd1 O4 139.08(10) . 1_455 ?
O6 Cd1 O3 151.51(9) . 2_657 ?
O6 Cd1 O3 81.08(9) . . ?
O6 Cd1 O1 90.54(11) . . ?
O5 Cd1 O2 109.07(11) . 2_656 ?
O5 Cd1 O4 78.82(12) . 1_455 ?
O5 Cd1 O3 100.17(12) . 2_657 ?
O5 Cd1 O3 93.61(11) . . ?
O5 Cd1 O1 175.18(10) . . ?
O5 Cd1 O6 84.90(12) . . ?
C1 O2 Cd1 116.4(2) . 2_656 ?
C2 O4 Cd1 117.7(2) . 1_655 ?
C2 O3 Cd1 117.5(2) . 2_657 ?
C2 O3 Cd1 132.9(2) . . ?
C1 O1 Cd1 117.8(3) . . ?
H6a O6 Cd1 109.2 . . ?
H6b O6 Cd1 109.4 . . ?
H6b O6 H6a 104.5 . . ?
H5a O5 Cd1 109.5 . . ?
H5b O5 Cd1 109.3 . . ?
H5b O5 H5a 104.5 . . ?
H7b O7 H7a 104.5 . . ?
O1 C1 O2 125.4(3) . . ?
C1 C1 O2 117.2(4) 2_656 . ?
C1 C1 O1 117.4(4) 2_656 . ?
O3 C2 O4 126.0(3) . . ?
C2 C2 O4 117.0(4) 2_757 . ?
C2 C2 O3 117.0(4) 2_757 . ?

_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 1.681
_oxdiff_exptl_absorpt_empirical_full_min 0.665
