# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# 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_wky
_database_code_depnum_ccdc_archive 'CCDC 2334258'
loop_
_audit_author_name
_audit_author_address
'Kai-Yao Wang'
;Tianjin University of Technology
China
;
_audit_update_record             
;
2024-02-21 deposited with the CCDC.	2024-04-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C3 H22 Cd2 N4 Se10 Sn3'
_chemical_formula_weight         1484.71

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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn 0.0259 5.4591 '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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           82
_space_group_name_H-M_alt        'I -4'
_space_group_name_Hall           'I -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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'

_cell_length_a                   9.7043(4)
_cell_length_b                   9.7043(4)
_cell_length_c                   16.0699(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1513.4(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1780
_cell_measurement_theta_min      5.5120
_cell_measurement_theta_max      78.3340

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.258
_exptl_crystal_F_000             1308
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    44.243
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.51699
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            2212
_diffrn_reflns_av_unetI/netI     0.0491
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         8.496
_diffrn_reflns_theta_max         74.430
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             1314
_reflns_number_gt                1212
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.921
_reflns_Friedel_fraction_max     0.996
_reflns_Friedel_fraction_full    0.998

_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       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0889P)²+10.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00024(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.07(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1314
_refine_ls_number_parameters     57
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0495
_refine_ls_wR_factor_ref         0.1395
_refine_ls_wR_factor_gt          0.1381
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.009
_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
Sn1 Sn 0.90500(12) 0.81710(11) 0.91125(7) 0.0302(4) Uani 0.65 1 d . . P . .
Cd1 Cd 0.90500(12) 0.81710(11) 0.91125(7) 0.0302(4) Uani 0.35 1 d . . P . .
Sn2 Sn 1.0000 0.5000 0.7500 0.0319(6) Uani 0.4 4 d S T P . .
Cd2 Cd 1.0000 0.5000 0.7500 0.0319(6) Uani 0.6 4 d S T P . .
Se1 Se 1.0000 1.0000 0.81313(18) 0.0421(7) Uani 1 2 d S T P . .
Se2 Se 1.0827(2) 0.7034(2) 1.00593(14) 0.0380(5) Uani 1 1 d . . . . .
Se3 Se 0.7998(2) 0.6244(2) 0.82743(13) 0.0403(6) Uani 1 1 d . . . . .
N1 N 1.5000 1.0000 0.7500 0.020(5) Uani 1 4 d S T P . .
H1A H 1.5596 0.9504 0.7788 0.024 Uiso 1 1 d R U . . .
N2 N 1.320(3) 0.785(4) 0.8508(17) 0.072(9) Uani 0.75 1 d . . P . .
H2A H 1.3580 0.8202 0.8042 0.108 Uiso 0.75 1 d R U P . .
H2B H 1.2485 0.7310 0.8372 0.108 Uiso 0.75 1 d R U P . .
H2C H 1.2907 0.8547 0.8835 0.108 Uiso 0.75 1 d R U P . .
C2 C 1.425(3) 0.701(3) 0.893(2) 0.058(9) Uani 0.75 1 d . . P . .
H2D H 1.4951 0.7593 0.9157 0.087 Uiso 0.75 1 d R U P . .
H2E H 1.3816 0.6503 0.9377 0.087 Uiso 0.75 1 d R U P . .
H2F H 1.4651 0.6370 0.8546 0.087 Uiso 0.75 1 d 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
Sn1 Se3 2.520(2) . ?
Sn1 Se1 2.547(2) . ?
Sn1 Se2 2.551(2) . ?
Sn1 Se2 2.558(2) 3_577 ?
Sn2 Se3 2.604(2) 8_646 ?
Sn2 Se3 2.604(2) 2_765 ?
Sn2 Se3 2.604(2) 7_566 ?
Sn2 Se3 2.604(2) . ?
Se1 Cd1 2.547(2) 2_775 ?
Se1 Sn1 2.547(2) 2_775 ?
Se2 Cd1 2.558(2) 4_757 ?
Se2 Sn1 2.558(2) 4_757 ?
N2 C2 1.47(5) . ?

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
Se3 Sn1 Se1 109.44(8) . . ?
Se3 Sn1 Se2 105.76(8) . . ?
Se1 Sn1 Se2 115.22(7) . . ?
Se3 Sn1 Se2 104.48(7) . 3_577 ?
Se1 Sn1 Se2 109.52(6) . 3_577 ?
Se2 Sn1 Se2 111.79(5) . 3_577 ?
Se3 Sn2 Se3 103.20(4) 8_646 2_765 ?
Se3 Sn2 Se3 122.91(10) 8_646 7_566 ?
Se3 Sn2 Se3 103.20(4) 2_765 7_566 ?
Se3 Sn2 Se3 103.20(4) 8_646 . ?
Se3 Sn2 Se3 122.91(10) 2_765 . ?
Se3 Sn2 Se3 103.20(4) 7_566 . ?
Cd1 Se1 Sn1 0.0 2_775 2_775 ?
Cd1 Se1 Sn1 103.5 2_775 . ?
Sn1 Se1 Sn1 103.50(11) 2_775 . ?
Sn1 Se2 Cd1 103.7 . 4_757 ?
Sn1 Se2 Sn1 103.66(8) . 4_757 ?
Cd1 Se2 Sn1 0.0 4_757 4_757 ?
Sn1 Se3 Sn2 107.29(7) . . ?

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
N2 H2A N1 0.90 2.39 3.16(3) 144.4 .
N2 H2B Se3 0.90 2.92 3.54(3) 126.7 7_566
N2 H2C Se2 0.90 2.84 3.70(3) 160.3 4_757
C2 H2D Se2 0.96 2.83 3.79(3) 175.0 3_677
C2 H2E Se2 0.96 3.14 3.78(3) 125.3 .
C2 H2F Se1 0.96 3.02 3.92(3) 154.9 7_566

_refine_diff_density_max         1.348
_refine_diff_density_min         -1.123
_refine_diff_density_rms         0.284



