# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_1
_database_code_depnum_ccdc_archive 'CCDC 2384112'
loop_
_audit_author_name
_audit_author_address
'Jin Chen'
;Fujian Normal University
China
;
_audit_update_record             
;
2024-09-14 deposited with the CCDC.	2024-12-16 downloaded from the CCDC.
;
_audit_creation_date             2024-06-15
_audit_creation_method           
;
Olex2 1.5
(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         'C6 H6 Cd I N O3'
_chemical_formula_sum            'C6 H6 Cd I N O3'
_chemical_formula_weight         379.42
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O I Cd'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.51020(10)
_cell_length_b                   7.99360(10)
_cell_length_c                   9.02660(10)
_cell_angle_alpha                104.1540(10)
_cell_angle_beta                 91.7950(10)
_cell_angle_gamma                114.5510(10)
_cell_volume                     472.483(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14068
_cell_measurement_temperature    300.00(10)
_cell_measurement_theta_max      76.5980
_cell_measurement_theta_min      5.0770
_shelx_estimated_absorpt_T_max   0.217
_shelx_estimated_absorpt_T_min   0.110
_exptl_absorpt_coefficient_mu    43.950
_exptl_absorpt_correction_T_max  0.500
_exptl_absorpt_correction_T_min  0.293
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.89a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.667
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             348
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
3 1 -4 0.0292
4 0 1 0.0393
-4 0 -2 0.0335
5 -3 -1 0.0285
-4 3 -2 0.0321
4 -4 -2 0.0291
3 -5 -1 0.0307
-2 4 -4 0.0289
2 -5 0 0.0339
-1 4 -4 0.0274
0 4 -3 0.0313
-1 -4 -1 0.0346
-3 -1 -2 0.0329
4 1 0 0.0402
-4 3 -3 0.0297
-1 1 -6 0.0291
5 -3 0 0.0321
1 -1 -5 0.0299
-1 0 6 0.0219
2 3 -4 0.0315

_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
3.1386 0.9650 -4.2054 -0.3289 -0.5436 0.7722
4.3976 -0.3325 0.7488 -0.2322 -0.9726 -0.0091
-3.9564 0.3704 -2.2074 0.2245 0.9364 0.2697
4.5994 -2.8642 -1.4594 0.3441 -0.8234 0.4512
-4.3150 3.2812 -2.3602 -0.3755 0.9050 0.2000
3.9800 -3.5995 -1.8966 0.5518 -0.6415 0.5329
3.2410 -4.6678 -0.6545 0.8053 -0.4906 0.3329
-2.1565 4.4762 -3.9499 -0.7424 0.4555 0.4913
1.9635 -5.0311 0.0154 0.9538 -0.2269 0.1968
-0.7764 4.2193 -4.4107 -0.7684 0.1855 0.6126
0.1708 4.3881 -3.3897 -0.8874 -0.0696 0.4556
-0.8169 -3.7848 -1.0249 0.8890 0.3706 0.2690
-3.1910 -1.1676 -1.9078 0.4992 0.8188 0.2833
3.6475 1.2863 0.2510 -0.5213 -0.8533 0.0093
-3.7981 3.1176 -3.4396 -0.3525 0.8445 0.4033
-0.7179 1.4295 -5.7592 -0.1445 0.3400 0.9292
4.7390 -3.1975 0.0813 0.3756 -0.9050 0.1998
1.1287 -1.4596 -5.0479 0.3419 0.0242 0.9394
-1.0732 -0.2473 5.7051 0.0086 0.0040 -1.0000
1.5434 3.4498 -3.5602 -0.7721 -0.3231 0.5472

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0674
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            16666
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.818
_diffrn_reflns_theta_min         5.112
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      300.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -68.00 -31.00   0.50    0.05    -- -104.50  61.00 150.00   74
  2  ω    -68.00 -31.00   0.50    0.05    -- -104.50  61.00 -90.00   74
  3  ω    -68.00 -31.00   0.50    0.05    -- -104.50  61.00-150.00   74
  4  ω    -24.00  30.00   0.50    0.05    --  -45.83  20.00 -32.00  108
  5  ω     22.00 119.00   0.50    0.05    --   45.83  77.00 120.00  194
  6  ω     22.00 119.00   0.50    0.05    --   45.83  77.00 150.00  194
  7  ω     22.00 119.00   0.50    0.05    --   45.83  77.00  30.00  194
  8  ω     30.00 119.00   0.50    0.05    --   45.83  57.00  90.00  178
  9  ω     22.00 119.00   0.50    0.05    --   45.83  77.00 -30.00  194
 10  ω     30.00 119.00   0.50    0.05    --   45.83  57.00   0.00  178
 11  ω     31.00 122.00   0.50    0.05    --   45.83  20.00 -32.00  182
 12  ω     22.00 119.00   0.50    0.05    --   45.83  77.00 -90.00  194
 13  ω     22.00 119.00   0.50    0.05    --   45.83  77.00-150.00  194
 14  ω     31.00 120.00   0.50    0.05    --   45.83  38.00-120.00  178
 15  ω     94.00 178.00   0.50    0.05    --  108.75  20.00 -32.00  168
 16  ω     85.00 178.00   0.50    0.05    --  108.75  77.00   0.00  186
 17  ω     86.00 131.00   0.50    0.05    --  108.75  77.00  30.00   90
 18  ω    148.00 174.00   0.50    0.05    --  108.75  45.00  30.00   52
 19  ω     85.00 178.00   0.50    0.05    --  108.75  77.00  90.00  186
 20  ω     95.00 128.00   0.50    0.05    --  108.75  45.00  30.00   66
 21  ω     36.00  74.00   0.50    0.05    --  108.75 -61.00-120.00   76
 22  ω    -26.00  62.00   0.50    0.05    --   45.83 -57.00-120.00  176
 23  ω     37.00  67.00   0.50    0.05    --  108.75 -61.00 120.00   60
 24  ω    -29.00  31.00   0.50    0.05    --   45.83 -20.00 160.00  120
 25  ω     19.00  93.00   0.50    0.05    --   45.83-125.00 -90.00  148
 26  ω     40.00 100.00   0.50    0.05    --  108.75-125.00-150.00  120
 27  ω     84.00 112.00   0.50    0.05    --  108.75-125.00 -30.00   56
 28  ω     51.00  76.00   0.50    0.05    --  108.75-125.00 -30.00   50
 29  ω     56.00 110.00   0.50    0.05    --  108.75-125.00 -90.00  108
 30  ω     59.00  92.00   0.50    0.05    --  108.75 -95.00-120.00   66
 31  ω     38.00  85.00   0.50    0.05    --  108.75 -95.00  30.00   94
 32  ω     68.00 109.00   0.50    0.05    --  108.75-125.00  90.00   82
 33  ω     36.00 105.00   0.50    0.05    --  108.75 -95.00  90.00  138
 34  ω     19.00  93.00   0.50    0.05    --   45.83-125.00  30.00  148
 35  ω   -122.00 -31.00   0.50    0.05    --  -45.83 -20.00 160.00  182
 36  ω   -119.00 -31.00   0.50    0.05    --  -45.83 -38.00 120.00  176
 37  ω   -119.00 -31.00   0.50    0.05    --  -45.83 -48.00 -37.87  176
 38  ω   -117.00 -33.00   0.50    0.05    -- -104.50 132.00 -92.53  168
 39  ω   -109.00 -35.00   0.50    0.05    -- -104.50 119.00 -42.68  148
 40  ω   -174.00 -89.00   0.50    0.05    -- -104.50 -20.00 160.00  170
 41  ω   -174.00 -81.00   0.50    0.05    -- -104.50 -77.00 150.00  186
 42  ω   -174.00 -80.00   0.50    0.05    -- -104.50 -79.00  55.94  188
 43  ω   -174.00 -81.00   0.50    0.05    -- -104.50 -77.00 -22.50  186
 44  ω   -174.00 -81.00   0.50    0.05    -- -104.50 -77.00 -30.00  186
 45  ω   -174.00 -81.00   0.50    0.05    -- -104.50 -77.00   0.00  186
 46  ω   -174.00 -82.00   0.50    0.05    -- -104.50 -74.00 -15.21  184
 47  ω   -174.00 -82.00   0.50    0.05    -- -104.50 -73.00  15.26  184
 48  ω   -174.00 -83.00   0.50    0.05    -- -104.50 -72.00  74.42  182
 49  ω   -174.00 -83.00   0.50    0.05    -- -104.50 -71.00 -78.57  182
 50  ω   -174.00 -85.00   0.50    0.05    -- -104.50 -65.00 -61.92  178
 51  ω   -174.00 -81.00   0.50    0.05    -- -104.50 -77.00 -90.00  186
 52  ω   -174.00 -86.00   0.50    0.05    -- -104.50 -63.00 -73.60  176
 53  ω   -174.00 -81.00   0.50    0.05    -- -104.50 -77.00-150.00  186
 54  ω   -174.00 -81.00   0.50    0.05    -- -104.50 -77.00-180.00  186
 55  ω   -174.00 -85.00   0.50    0.05    -- -104.50 -65.00-176.70  178
 56  ω   -174.00 -87.00   0.50    0.05    -- -104.50 -61.00-150.00  174
 57  ω   -174.00 -88.00   0.50    0.05    -- -104.50 -58.00-141.32  172
 58  ω   -174.00 -87.00   0.50    0.05    -- -104.50 -61.00-120.00  174
 59  ω   -174.00 -88.00   0.50    0.05    -- -104.50 -58.00  13.21  172
 60  ω   -174.00 -89.00   0.50    0.05    -- -104.50 -55.00  74.61  170
 61  ω   -174.00 -89.00   0.50    0.05    -- -104.50 -47.00  78.49  170
 62  ω   -174.00 -89.00   0.50    0.05    -- -104.50 -50.00 108.16  170
 63  ω   -174.00 -89.00   0.50    0.05    -- -104.50 -50.00 158.36  170
 64  ω   -174.00 -87.00   0.50    0.05    -- -104.50 -61.00 150.00  174
 65  ω   -174.00 -90.00   0.50    0.05    -- -104.50 -45.00  90.00  168
 66  ω   -174.00 -90.00   0.50    0.05    -- -104.50 -48.00 -62.93  168
 67  ω   -174.00 -89.00   0.50    0.05    -- -104.50 -46.00-130.19  170
 68  ω   -174.00 -90.00   0.50    0.05    -- -104.50 -45.00-150.00  168
 69  ω   -174.00 -79.00   0.50    0.05    -- -104.50 -81.00-133.64  190
 70  ω   -174.00 -79.00   0.50    0.05    -- -104.50 -81.00  74.72  190
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0656334000
_diffrn_orient_matrix_UB_12      -0.2152611000
_diffrn_orient_matrix_UB_13      -0.0201618000
_diffrn_orient_matrix_UB_21      -0.2170522000
_diffrn_orient_matrix_UB_22      -0.0397290000
_diffrn_orient_matrix_UB_23      -0.0418481000
_diffrn_orient_matrix_UB_31      0.0249279000
_diffrn_orient_matrix_UB_32      -0.0299087000
_diffrn_orient_matrix_UB_33      -0.1718805000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1905
_reflns_number_total             1942
_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 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.532
_refine_diff_density_min         -0.956
_refine_diff_density_rms         0.144
_refine_ls_extinction_coef       0.0038(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     111
_refine_ls_number_reflns         1942
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0277
_refine_ls_R_factor_gt           0.0274
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0433P)²+0.5164P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0710
_refine_ls_wR_factor_ref         0.0713
_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.a Rotating group:
 OW(HWA,HWB)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
I1 I 0.76133(3) 0.41837(3) 0.33103(3) 0.03331(13) Uani 1 1 d . . . . .
Cd1 Cd 0.79909(4) 0.38647(3) 0.63650(3) 0.02974(13) Uani 1 1 d . . . . .
O1 O 0.8011(5) 1.2633(4) 0.8497(4) 0.0426(7) Uani 1 1 d . . . . .
O2 O 0.7797(4) 1.0833(4) 0.6164(3) 0.0360(6) Uani 1 1 d . . . . .
OW O 0.4464(4) 0.2366(4) 0.6207(4) 0.0382(6) Uani 1 1 d . . . . .
HWA H 0.397080 0.136130 0.544097 0.057 Uiso 1 1 d R U . . .
HWB H 0.399111 0.309470 0.599232 0.057 Uiso 1 1 d R U . . .
N1 N 0.7842(4) 0.6503(4) 0.7944(4) 0.0261(6) Uani 1 1 d . . . . .
C1 C 0.7858(5) 1.1100(5) 0.7608(5) 0.0295(8) Uani 1 1 d . . . . .
C2 C 0.7161(7) 0.8041(6) 1.0321(5) 0.0384(9) Uani 1 1 d . . . . .
H2 H 0.686825 0.802651 1.131239 0.046 Uiso 1 1 calc R U . . .
C3 C 0.7329(6) 0.9558(5) 0.9766(5) 0.0321(8) Uani 1 1 d . . . . .
H3 H 0.716768 1.058702 1.038419 0.038 Uiso 1 1 calc R U . . .
C4 C 0.7740(5) 0.9524(5) 0.8280(4) 0.0252(7) Uani 1 1 d . . . . .
C5 C 0.8002(5) 0.7978(4) 0.7414(4) 0.0256(7) Uani 1 1 d . . . . .
H5 H 0.830303 0.796235 0.642045 0.031 Uiso 1 1 calc R U . . .
C6 C 0.7435(6) 0.6547(5) 0.9381(5) 0.0322(8) Uani 1 1 d . . . . .
H6 H 0.733176 0.553398 0.976149 0.039 Uiso 1 1 calc R U . . .


_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
I1 Cd1 2.8466(4) . ?
I1 Cd1 2.9756(3) 2_766 ?
Cd1 O1 2.369(3) 1_545 ?
Cd1 O2 2.327(2) 1_545 ?
Cd1 OW 2.394(3) . ?
Cd1 N1 2.287(3) . ?
Cd1 C1 2.681(3) 1_545 ?
O1 C1 1.247(5) . ?
O2 C1 1.264(5) . ?
OW HWA 0.8519 . ?
OW HWB 0.8519 . ?
N1 C5 1.340(4) . ?
N1 C6 1.337(5) . ?
C1 C4 1.499(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.383(6) . ?
C2 C6 1.381(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.382(6) . ?
C4 C5 1.385(5) . ?
C5 H5 0.9300 . ?
C6 H6 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
Cd1 I1 Cd1 88.708(9) . 2_766 ?
I1 Cd1 I1 91.292(10) . 2_766 ?
O1 Cd1 I1 93.62(8) 1_545 2_766 ?
O1 Cd1 I1 162.92(7) 1_545 . ?
O1 Cd1 OW 85.15(11) 1_545 . ?
O1 Cd1 C1 27.73(11) 1_545 1_545 ?
O2 Cd1 I1 95.24(7) 1_545 2_766 ?
O2 Cd1 I1 107.41(7) 1_545 . ?
O2 Cd1 O1 55.85(10) 1_545 1_545 ?
O2 Cd1 OW 85.66(10) 1_545 . ?
O2 Cd1 C1 28.13(11) 1_545 1_545 ?
OW Cd1 I1 177.72(7) . 2_766 ?
OW Cd1 I1 90.44(7) . . ?
OW Cd1 C1 84.51(10) . 1_545 ?
N1 Cd1 I1 92.73(7) . 2_766 ?
N1 Cd1 I1 105.73(8) . . ?
N1 Cd1 O1 90.38(10) . 1_545 ?
N1 Cd1 O2 145.66(11) . 1_545 ?
N1 Cd1 OW 85.37(10) . . ?
N1 Cd1 C1 117.86(11) . 1_545 ?
C1 Cd1 I1 135.43(9) 1_545 . ?
C1 Cd1 I1 95.30(8) 1_545 2_766 ?
C1 O1 Cd1 90.2(2) . 1_565 ?
C1 O2 Cd1 91.7(2) . 1_565 ?
Cd1 OW HWA 109.6 . . ?
Cd1 OW HWB 109.5 . . ?
HWA OW HWB 104.4 . . ?
C5 N1 Cd1 120.8(2) . . ?
C6 N1 Cd1 120.8(2) . . ?
C6 N1 C5 118.2(3) . . ?
O1 C1 O2 122.3(3) . . ?
O1 C1 C4 118.6(4) . . ?
O2 C1 C4 119.1(3) . . ?
C3 C2 H2 120.5 . . ?
C6 C2 H2 120.5 . . ?
C6 C2 C3 119.0(4) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 C2 119.1(3) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 C1 121.0(3) . . ?
C3 C4 C5 118.4(3) . . ?
C5 C4 C1 120.7(3) . . ?
N1 C5 C4 122.9(3) . . ?
N1 C5 H5 118.6 . . ?
C4 C5 H5 118.6 . . ?
N1 C6 C2 122.4(3) . . ?
N1 C6 H6 118.8 . . ?
C2 C6 H6 118.8 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
OW HWA O2 0.85 1.91 2.737(4) 164.0 2_666 yes

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
Cd1 O1 C1 O2 1.1(4) 1_565 . . . ?
Cd1 O1 C1 C4 -178.8(3) 1_565 . . . ?
Cd1 O2 C1 O1 -1.1(4) 1_565 . . . ?
Cd1 O2 C1 C4 178.7(3) 1_565 . . . ?
Cd1 N1 C5 C4 173.9(2) . . . . ?
Cd1 N1 C6 C2 -174.2(3) . . . . ?
O1 C1 C4 C3 15.4(5) . . . . ?
O1 C1 C4 C5 -165.9(3) . . . . ?
O2 C1 C4 C3 -164.5(3) . . . . ?
O2 C1 C4 C5 14.3(5) . . . . ?
C1 C4 C5 N1 -177.6(3) . . . . ?
C2 C3 C4 C1 177.6(3) . . . . ?
C2 C3 C4 C5 -1.1(5) . . . . ?
C3 C2 C6 N1 -0.6(6) . . . . ?
C3 C4 C5 N1 1.2(5) . . . . ?
C5 N1 C6 C2 0.5(6) . . . . ?
C6 N1 C5 C4 -0.9(5) . . . . ?
C6 C2 C3 C4 0.8(6) . . . . ?

_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 2.264
_oxdiff_exptl_absorpt_empirical_full_min 0.585
####################################################################### 
# 
# 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_x
_database_code_depnum_ccdc_archive 'CCDC 2384113'
loop_
_audit_author_name
_audit_author_address
'Jin Chen'
;Fujian Normal University
China
;
_audit_update_record             
;
2024-12-10 deposited with the CCDC.	2024-12-16 downloaded from the CCDC.
;
_audit_creation_date             2024-12-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H10 Cd I2 N2 O4'
_chemical_formula_sum            'C12 H10 Cd I2 N2 O4'
_chemical_formula_weight         612.42
_chemical_melting_point          ?
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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'

_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           58
_space_group_name_H-M_alt        'P n n m'
_space_group_name_Hall           '-P 2 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'x-1/2, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   23.174(2)
_cell_length_b                   9.0285(10)
_cell_length_c                   4.1289(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     863.89(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4643
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.9170
_cell_measurement_theta_min      1.7540
_shelx_estimated_absorpt_T_max   0.571
_shelx_estimated_absorpt_T_min   0.306
_exptl_absorpt_coefficient_mu    4.851
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45066
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.354
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             564
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0953
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            7382
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.086
_diffrn_reflns_theta_min         1.757
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  Rigaku_AFC12K_724P_007HF_Mo
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                887
_reflns_number_total             1055
_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       
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_data_collection       
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.748
_refine_diff_density_min         -0.951
_refine_diff_density_rms         0.142
_refine_ls_extinction_coef       0.0017(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.222
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     77
_refine_ls_number_reflns         1055
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0367
_refine_ls_restrained_S_all      1.222
_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)+2.9694P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0735
_refine_ls_wR_factor_ref         0.0754
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H) groups
2. Restrained distances
 O2-H2
 0.82 with sigma of 0.01
3. Others
 Fixed Sof: O1(0.5) O2(0.5) C3(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C2(H2A), C4(H4), C5(H5), C6(H6)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
I1 I 0.43535(2) 0.66903(7) 0.500000 0.0382(2) Uani 1 2 d S T P . .
Cd1 Cd 0.500000 0.500000 0.000000 0.0342(3) Uani 1 4 d S T P . .
O1 O 0.2540(3) 0.4231(10) 0.072(10) 0.112(13) Uani 0.5 1 d . . P . .
O2 O 0.2261(5) 0.2060(11) 0.119(4) 0.106(9) Uani 0.5 1 d D . P . .
H2 H 0.222(7) 0.134(4) 0.000000 0.127 Uiso 1 2 d DS U P . .
N1 N 0.4266(3) 0.3148(8) 0.000000 0.0368(17) Uani 1 2 d S T P . .
C1 C 0.3268(3) 0.2447(10) 0.000000 0.042(2) Uani 1 2 d S T P . .
C2 C 0.3705(3) 0.3512(9) 0.000000 0.039(2) Uani 1 2 d S T P . .
H2A H 0.360344 0.450805 0.000000 0.047 Uiso 1 2 calc R U P . .
C3 C 0.2664(4) 0.2982(13) 0.04(3) 0.05(2) Uani 0.5 1 d . . P . .
C4 C 0.3427(4) 0.0970(10) 0.000000 0.047(2) Uani 1 2 d S T P . .
H4 H 0.314794 0.023014 0.000000 0.057 Uiso 1 2 calc R U P . .
C5 C 0.3996(4) 0.0617(10) 0.000000 0.059(3) Uani 1 2 d S T P . .
H5 H 0.410948 -0.037116 0.000000 0.070 Uiso 1 2 calc R U P . .
C6 C 0.4407(3) 0.1723(10) 0.000000 0.049(2) Uani 1 2 d S T P . .
H6 H 0.479493 0.146175 0.000000 0.058 Uiso 1 2 calc R U P . .


_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
I1 Cd1 2.9725(4) 1_556 ?
I1 Cd1 2.9725(4) . ?
Cd1 N1 2.385(6) 5_665 ?
Cd1 N1 2.385(6) . ?
O1 O1 0.60(8) 6 ?
O1 C3 1.17(2) . ?
O1 C3 1.26(5) 6 ?
O2 O2 0.98(3) 6 ?
O2 H2 0.824(10) . ?
O2 C3 1.29(4) . ?
O2 C3 1.42(7) 6 ?
N1 C2 1.342(10) . ?
N1 C6 1.327(11) . ?
C1 C2 1.396(11) . ?
C1 C3 1.49(2) 6 ?
C1 C3 1.49(2) . ?
C1 C4 1.384(12) . ?
C2 H2A 0.9300 . ?
C3 C3 0.3(3) 6 ?
C4 H4 0.9300 . ?
C4 C5 1.357(11) . ?
C5 H5 0.9300 . ?
C5 C6 1.379(12) . ?
C6 H6 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
Cd1 I1 Cd1 87.979(16) 1_556 . ?
I1 Cd1 I1 180.00(2) 1_554 5_666 ?
I1 Cd1 I1 180.0 . 5_665 ?
I1 Cd1 I1 92.022(16) . 5_666 ?
I1 Cd1 I1 87.978(16) . 1_554 ?
I1 Cd1 I1 92.022(16) 5_665 1_554 ?
I1 Cd1 I1 87.978(16) 5_665 5_666 ?
N1 Cd1 I1 89.96(11) 5_665 1_554 ?
N1 Cd1 I1 90.04(11) 5_665 5_665 ?
N1 Cd1 I1 90.04(11) . . ?
N1 Cd1 I1 89.96(11) . 5_666 ?
N1 Cd1 I1 89.96(11) 5_665 . ?
N1 Cd1 I1 89.96(11) . 5_665 ?
N1 Cd1 I1 90.04(11) . 1_554 ?
N1 Cd1 I1 90.04(11) 5_665 5_666 ?
N1 Cd1 N1 180.0 5_665 . ?
O1 O1 C3 68(6) 6 6 ?
O1 O1 C3 84(7) 6 . ?
C3 O1 C3 16(10) . 6 ?
O2 O2 H2 53.4(16) 6 . ?
O2 O2 C3 62(5) 6 6 ?
O2 O2 C3 76(6) 6 . ?
C3 O2 H2 117(10) . . ?
C3 O2 H2 106(8) 6 . ?
C3 O2 C3 14(10) . 6 ?
C2 N1 Cd1 121.3(5) . . ?
C6 N1 Cd1 120.3(5) . . ?
C6 N1 C2 118.4(7) . . ?
C2 C1 C3 117.3(9) . 6 ?
C2 C1 C3 117.3(9) . . ?
C3 C1 C3 13(10) 6 . ?
C4 C1 C2 118.0(7) . . ?
C4 C1 C3 124.2(9) . 6 ?
C4 C1 C3 124.2(9) . . ?
N1 C2 C1 122.3(8) . . ?
N1 C2 H2A 118.8 . . ?
C1 C2 H2A 118.8 . . ?
O1 C3 O1 28(4) . 6 ?
O1 C3 O2 102(6) 6 6 ?
O1 C3 O2 120.4(18) 6 . ?
O1 C3 O2 115(4) . . ?
O1 C3 O2 117(4) . 6 ?
O1 C3 C1 118(5) 6 . ?
O1 C3 C1 123.8(10) . . ?
O2 C3 O2 42.2(17) . 6 ?
O2 C3 C1 112(5) 6 . ?
O2 C3 C1 119.9(16) . . ?
C3 C3 O1 68(6) 6 6 ?
C3 C3 O1 96(7) 6 . ?
C3 C3 O2 62(5) 6 6 ?
C3 C3 O2 104(6) 6 . ?
C3 C3 C1 83(5) 6 . ?
C1 C4 H4 120.5 . . ?
C5 C4 C1 119.0(8) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.0(9) . . ?
C6 C5 H5 120.0 . . ?
N1 C6 C5 122.2(8) . . ?
N1 C6 H6 118.9 . . ?
C5 C6 H6 118.9 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O2 H2 O1 0.824(10) 2.65(6) 3.44(3) 160(14) 8_655 yes
C6 H6 I1 0.93 3.31 3.817(7) 116.7 5_665 yes

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
Cd1 N1 C2 C1 180.0 . . . . ?
Cd1 N1 C6 C5 180.0 . . . . ?
O1 O1 C3 O2 -109(9) 6 . . . ?
O1 O1 C3 O2 -62(9) 6 . . 6 ?
O1 O1 C3 C1 86(11) 6 . . . ?
O1 O1 C3 C3 0.01(6) 6 . . 6 ?
O2 O2 C3 O1 72(10) 6 . . 6 ?
O2 O2 C3 O1 104(10) 6 . . . ?
O2 O2 C3 C1 -90(9) 6 . . . ?
O2 O2 C3 C3 -0.01(5) 6 . . 6 ?
C1 C4 C5 C6 0.0 . . . . ?
C2 N1 C6 C5 0.0 . . . . ?
C2 C1 C3 O1 33(11) . . . 6 ?
C2 C1 C3 O1 1(14) . . . . ?
C2 C1 C3 O2 -164(7) . . . . ?
C2 C1 C3 O2 150(4) . . . 6 ?
C2 C1 C3 C3 93(3) . . . 6 ?
C2 C1 C4 C5 0.0 . . . . ?
C3 O1 C3 O1 -0.01(11) 6 . . 6 ?
C3 O1 C3 O2 -109(9) 6 . . . ?
C3 O1 C3 O2 -62(9) 6 . . 6 ?
C3 O1 C3 C1 86(11) 6 . . . ?
C3 O2 C3 O1 104(10) 6 . . . ?
C3 O2 C3 O1 72(10) 6 . . 6 ?
C3 O2 C3 O2 0.01(5) 6 . . 6 ?
C3 O2 C3 C1 -90(9) 6 . . . ?
C3 C1 C2 N1 -172(6) 6 . . . ?
C3 C1 C2 N1 172(6) . . . . ?
C3 C1 C3 O1 -61(9) 6 . . 6 ?
C3 C1 C3 O1 -93(12) 6 . . . ?
C3 C1 C3 O2 103(10) 6 . . . ?
C3 C1 C3 O2 56(7) 6 . . 6 ?
C3 C1 C4 C5 -172(6) . . . . ?
C3 C1 C4 C5 172(6) 6 . . . ?
C4 C1 C2 N1 0.0 . . . . ?
C4 C1 C3 O1 172(8) . . . . ?
C4 C1 C3 O1 -155(5) . . . 6 ?
C4 C1 C3 O2 -38(10) . . . 6 ?
C4 C1 C3 O2 8(13) . . . . ?
C4 C1 C3 C3 -95(4) . . . 6 ?
C4 C5 C6 N1 0.0 . . . . ?
C6 N1 C2 C1 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT420_x                   
;
PROBLEM: D-H Bond Without Acceptor  O2       --H2       .     Please Check
RESPONSE: Because the entire -COOH group underwent 
                                        symmetrical disorder processing.

;
# end Validation Reply Form
