# 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 2393438'
loop_
_audit_author_name
_audit_author_address
'Yujie Fan'
;Fujian Institute of Research on the Structure of Matter (CAS)
China
;
_audit_update_record             
;
2024-10-24 deposited with the CCDC.	2024-12-31 downloaded from the CCDC.
;
_audit_creation_date             2021-07-16
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cd0.5 H3 K0.5 N1.5 O4.5 S1.5'
_chemical_formula_sum            'Cd H K N0.25 O S'
_chemical_formula_weight         204.07
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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'
N N 0.0061 0.0033 '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      hexagonal
_space_group_IT_number           173
_space_group_name_H-M_alt        'P 63'
_space_group_name_Hall           'P 6c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'

_cell_length_a                   8.559(4)
_cell_length_b                   8.559(4)
_cell_length_c                   7.949(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     504.3(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.394
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.688
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             375
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4097
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         2.748
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.770
_reflns_Friedel_fraction_full    0.932
_reflns_Friedel_fraction_max     0.890
_reflns_number_gt                711
_reflns_number_total             740
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.722
_refine_diff_density_min         -0.512
_refine_diff_density_rms         0.087
_refine_ls_abs_structure_details 
;
 Flack x determined using 298 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.03(3)
_refine_ls_extinction_coef       0.059(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   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     53
_refine_ls_number_reflns         740
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0174
_refine_ls_R_factor_gt           0.0168
_refine_ls_restrained_S_all      1.051
_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)+(0.0195P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0389
_refine_ls_wR_factor_ref         0.0390
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 N007(H00A,H00B)
;
_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
Cd01 Cd 0.666667 0.333333 0.73801(6) 0.01487(18) Uani 1 3 d S T P . .
S002 S 0.36446(13) 0.31244(13) 0.41401(14) 0.0145(2) Uani 1 1 d . . . . .
K003 K 0.000000 0.000000 0.6686(2) 0.0237(4) Uani 1 3 d S T P . .
O004 O 0.1747(4) 0.2533(4) 0.4200(5) 0.0222(7) Uani 1 1 d . . . . .
O005 O 0.4236(4) 0.2596(4) 0.5650(4) 0.0252(8) Uani 1 1 d . . . . .
O006 O 0.4211(4) 0.2653(5) 0.2607(5) 0.0305(9) Uani 1 1 d . . . . .
N007 N 0.4665(5) 0.5393(4) 0.4111(5) 0.0213(8) Uani 1 1 d . . . . .
H00A H 0.579980 0.582391 0.377561 0.026 Uiso 1 1 calc R U . . .
H00B H 0.470051 0.577286 0.515947 0.026 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
Cd01 O005 2.303(3) 2_655 ?
Cd01 O005 2.303(3) 3_665 ?
Cd01 O005 2.303(3) . ?
Cd01 N007 2.371(4) 6_655 ?
Cd01 N007 2.371(4) 4_665 ?
Cd01 N007 2.371(4) 5 ?
S002 K003 3.5548(19) . ?
S002 K003 3.5135(19) 4_554 ?
S002 O004 1.440(3) . ?
S002 O005 1.459(3) . ?
S002 O006 1.441(4) . ?
S002 N007 1.684(3) . ?
K003 O004 2.773(4) 5 ?
K003 O004 2.773(4) 4 ?
K003 O004 2.773(4) 6 ?
K003 O004 2.757(4) 3 ?
K003 O004 2.757(4) . ?
K003 O004 2.757(4) 2 ?
K003 O005 3.272(3) 2 ?
K003 O005 3.272(3) . ?
K003 O005 3.272(3) 3 ?
K003 O006 3.240(4) 6 ?
K003 O006 3.240(4) 5 ?
K003 O006 3.240(4) 4 ?
N007 H00A 0.8900 . ?
N007 H00B 0.8900 . ?

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
O005 Cd01 O005 88.00(12) 2_655 3_665 ?
O005 Cd01 O005 88.00(12) 2_655 . ?
O005 Cd01 O005 88.00(12) 3_665 . ?
O005 Cd01 N007 84.05(13) 2_655 5 ?
O005 Cd01 N007 84.05(13) . 4_665 ?
O005 Cd01 N007 169.00(12) 2_655 4_665 ?
O005 Cd01 N007 169.00(12) 3_665 5 ?
O005 Cd01 N007 99.27(11) 2_655 6_655 ?
O005 Cd01 N007 99.27(11) 3_665 4_665 ?
O005 Cd01 N007 84.05(14) 3_665 6_655 ?
O005 Cd01 N007 169.00(12) . 6_655 ?
O005 Cd01 N007 99.27(11) . 5 ?
N007 Cd01 N007 89.73(15) 6_655 4_665 ?
N007 Cd01 N007 89.73(15) 6_655 5 ?
N007 Cd01 N007 89.73(15) 5 4_665 ?
K003 S002 K003 68.42(4) 4_554 . ?
O004 S002 K003 46.00(13) . . ?
O004 S002 K003 48.30(15) . 4_554 ?
O004 S002 O005 111.6(2) . . ?
O004 S002 O006 114.0(2) . . ?
O004 S002 N007 104.44(16) . . ?
O005 S002 K003 66.97(13) . . ?
O005 S002 K003 122.30(13) . 4_554 ?
O005 S002 N007 107.95(18) . . ?
O006 S002 K003 67.20(15) . 4_554 ?
O006 S002 K003 124.20(16) . . ?
O006 S002 O005 113.03(19) . . ?
O006 S002 N007 104.9(2) . . ?
N007 S002 K003 128.38(14) . 4_554 ?
N007 S002 K003 129.00(15) . . ?
O004 K003 O004 105.96(7) 2 4 ?
O004 K003 O004 105.96(7) . 6 ?
O004 K003 O004 73.79(11) 5 4 ?
O004 K003 O004 74.29(12) 2 . ?
O004 K003 O004 105.96(7) . 5 ?
O004 K003 O004 74.29(12) 3 . ?
O004 K003 O004 179.68(12) 3 6 ?
O004 K003 O004 179.68(12) 2 5 ?
O004 K003 O004 73.79(11) 6 4 ?
O004 K003 O004 105.96(7) 3 4 ?
O004 K003 O004 179.68(12) . 4 ?
O004 K003 O004 105.96(7) 3 5 ?
O004 K003 O004 105.96(7) 2 6 ?
O004 K003 O004 74.29(12) 2 3 ?
O004 K003 O004 73.79(11) 5 6 ?
O004 K003 O005 133.93(9) 4 . ?
O004 K003 O005 107.48(9) 6 . ?
O004 K003 O005 117.03(11) 2 . ?
O004 K003 O005 45.91(8) 3 3 ?
O004 K003 O005 63.27(9) 6 2 ?
O004 K003 O005 117.03(11) . 3 ?
O004 K003 O005 45.91(8) . . ?
O004 K003 O005 107.48(8) 5 3 ?
O004 K003 O005 133.93(9) 5 2 ?
O004 K003 O005 133.93(9) 6 3 ?
O004 K003 O005 107.48(9) 4 2 ?
O004 K003 O005 63.27(9) 4 3 ?
O004 K003 O005 72.54(9) 3 . ?
O004 K003 O005 45.91(8) 2 2 ?
O004 K003 O005 63.27(9) 5 . ?
O004 K003 O005 117.03(11) 3 2 ?
O004 K003 O005 72.54(9) . 2 ?
O004 K003 O005 72.54(9) 2 3 ?
O004 K003 O006 133.56(10) 3 6 ?
O004 K003 O006 105.62(10) 2 6 ?
O004 K003 O006 105.62(10) . 5 ?
O004 K003 O006 61.80(10) . 6 ?
O004 K003 O006 133.56(10) 2 5 ?
O004 K003 O006 74.37(10) 5 6 ?
O004 K003 O006 117.90(11) 6 5 ?
O004 K003 O006 46.61(9) 6 6 ?
O004 K003 O006 46.61(9) 4 4 ?
O004 K003 O006 117.90(11) 4 6 ?
O004 K003 O006 61.80(10) 3 5 ?
O004 K003 O006 61.80(10) 2 4 ?
O004 K003 O006 46.61(9) 5 5 ?
O004 K003 O006 105.62(10) 3 4 ?
O004 K003 O006 74.37(10) 4 5 ?
O004 K003 O006 133.56(10) . 4 ?
O004 K003 O006 74.37(10) 6 4 ?
O004 K003 O006 117.90(11) 5 4 ?
O005 K003 O005 113.89(5) 3 2 ?
O005 K003 O005 113.89(5) 2 . ?
O005 K003 O005 113.89(5) 3 . ?
O006 K003 O005 64.51(9) 6 2 ?
O006 K003 O005 64.51(9) 5 . ?
O006 K003 O005 66.52(9) 4 2 ?
O006 K003 O005 66.52(9) 5 3 ?
O006 K003 O005 64.51(9) 4 3 ?
O006 K003 O005 178.13(11) 6 3 ?
O006 K003 O005 178.13(11) 5 2 ?
O006 K003 O005 178.13(11) 4 . ?
O006 K003 O005 66.52(9) 6 . ?
O006 K003 O006 115.05(5) 6 5 ?
O006 K003 O006 115.05(5) 4 5 ?
O006 K003 O006 115.05(5) 6 4 ?
S002 O004 K003 108.88(18) . 4_554 ?
S002 O004 K003 111.92(17) . . ?
K003 O004 K003 91.91(10) . 4_554 ?
Cd01 O005 K003 125.32(13) . . ?
S002 O005 Cd01 144.29(19) . . ?
S002 O005 K003 88.80(14) . . ?
S002 O006 K003 88.59(15) . 4_554 ?
Cd01 N007 H00A 108.2 4_664 . ?
Cd01 N007 H00B 108.2 4_664 . ?
S002 N007 Cd01 116.54(18) . 4_664 ?
S002 N007 H00A 108.2 . . ?
S002 N007 H00B 108.2 . . ?
H00A N007 H00B 107.3 . . ?

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
K003 S002 O004 K003 100.11(17) 4_554 . . . ?
K003 S002 O004 K003 -100.11(17) . . . 4_554 ?
K003 S002 O005 Cd01 -164.1(4) . . . . ?
K003 S002 O005 Cd01 153.8(3) 4_554 . . . ?
K003 S002 O005 K003 -42.14(13) 4_554 . . . ?
K003 S002 O006 K003 39.82(15) . . . 4_554 ?
K003 S002 N007 Cd01 -86.1(2) . . . 4_664 ?
K003 S002 N007 Cd01 6.1(3) 4_554 . . 4_664 ?
O004 S002 O005 Cd01 -152.8(3) . . . . ?
O004 S002 O005 K003 11.29(19) . . . . ?
O004 S002 O006 K003 -12.12(19) . . . 4_554 ?
O004 S002 N007 Cd01 -41.7(3) . . . 4_664 ?
O005 S002 O004 K003 -14.5(3) . . . . ?
O005 S002 O004 K003 -114.6(2) . . . 4_554 ?
O005 S002 O006 K003 116.81(15) . . . 4_554 ?
O005 S002 N007 Cd01 -160.6(2) . . . 4_664 ?
O006 S002 O004 K003 115.1(2) . . . . ?
O006 S002 O004 K003 15.0(2) . . . 4_554 ?
O006 S002 O005 Cd01 77.1(4) . . . . ?
O006 S002 O005 K003 -118.88(17) . . . . ?
O006 S002 N007 Cd01 78.6(2) . . . 4_664 ?
N007 S002 O004 K003 -130.89(19) . . . . ?
N007 S002 O004 K003 128.99(18) . . . 4_554 ?
N007 S002 O005 Cd01 -38.5(4) . . . . ?
N007 S002 O005 K003 125.53(16) . . . . ?
N007 S002 O006 K003 -125.80(14) . . . 4_554 ?

_olex2_submission_special_instructions 'No special instructions were received'
