# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_sq
_database_code_depnum_ccdc_archive 'CCDC 2235089'
loop_
_audit_author_name
_audit_author_address
'Dayu dyhuang' 'Changchun Institute of Applied Chemistry'
_audit_update_record             
;
2023-01-09 deposited with the CCDC.	2023-04-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Cd0.50 Cl2 Cs'
_chemical_formula_weight         260.01

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           87
_space_group_name_H-M_alt        'I 4/m'
_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'
'-y, x, z'
'-x, -y, z'
'y, -x, z'
'x+1/2, y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x, -y, -z'
'y, -x, -z'
'x, y, -z'
'-y, x, -z'
'-x+1/2, -y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'

_cell_length_a                   5.2464(11)
_cell_length_b                   5.2464(11)
_cell_length_c                   16.854(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     463.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.723
_exptl_crystal_F_000             452
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    11.146
_shelx_estimated_absorpt_T_min   0.286
_shelx_estimated_absorpt_T_max   0.402
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7057
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_av_R_equivalents  0.1096
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.417
_diffrn_reflns_theta_max         30.125
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             363
_reflns_number_gt                343
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       ?
_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)+(0.1022P)²+38.9521P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         363
_refine_ls_number_parameters     12
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_gt           0.0663
_refine_ls_wR_factor_ref         0.1851
_refine_ls_wR_factor_gt          0.1814
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_restrained_S_all      1.137
_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
Cd2 Cd 0.000000 0.000000 0.500000 0.0100(5) Uani 1 8 d S TU P . .
Cl4 Cl 0.000000 -0.500000 0.500000 0.0150(10) Uani 1 4 d S T P . .
Cl2 Cl 0.000000 0.000000 0.6539(3) 0.0162(10) Uiso 1 4 d S . P . .
Cs1 Cs 0.500000 0.500000 0.64272(7) 0.0167(5) Uani 1 4 d S T 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
Cd2 Cl2 2.593(6) . ?
Cd2 Cl2 2.593(6) 9_556 ?
Cd2 Cl4 2.6232(5) . ?
Cd2 Cl4 2.6232(5) 2 ?
Cd2 Cl4 2.6232(5) 1_565 ?
Cd2 Cl4 2.6232(5) 2_455 ?
Cd2 Cs1 4.4214(10) . ?
Cd2 Cs1 4.4214(10) 9_556 ?
Cd2 Cs1 4.4214(10) 9_666 ?
Cd2 Cs1 4.4214(10) 1_545 ?
Cd2 Cs1 4.4214(10) 1_455 ?
Cd2 Cs1 4.4214(10) 1_445 ?
Cl4 Cs1 3.5591(11) 9_556 ?
Cl4 Cs1 3.5591(11) 1_545 ?
Cl4 Cs1 3.5591(11) 9_656 ?
Cl4 Cs1 3.5591(11) 1_445 ?
Cl2 Cs1 3.428(6) 13_556 ?
Cl2 Cs1 3.7145(8) 1_445 ?
Cl2 Cs1 3.7145(8) 1_455 ?
Cl2 Cs1 3.7145(8) 1_545 ?
Cl2 Cs1 3.7145(8) . ?

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
Cl2 Cd2 Cl2 180.0 . 9_556 ?
Cl2 Cd2 Cl4 90.0 . . ?
Cl2 Cd2 Cl4 90.0 9_556 . ?
Cl2 Cd2 Cl4 90.0 . 2 ?
Cl2 Cd2 Cl4 90.0 9_556 2 ?
Cl4 Cd2 Cl4 90.0 . 2 ?
Cl2 Cd2 Cl4 90.0 . 1_565 ?
Cl2 Cd2 Cl4 90.0 9_556 1_565 ?
Cl4 Cd2 Cl4 180.0 . 1_565 ?
Cl4 Cd2 Cl4 90.0 2 1_565 ?
Cl2 Cd2 Cl4 90.0 . 2_455 ?
Cl2 Cd2 Cl4 90.0 9_556 2_455 ?
Cl4 Cd2 Cl4 90.0 . 2_455 ?
Cl4 Cd2 Cl4 180.0 2 2_455 ?
Cl4 Cd2 Cl4 90.0 1_565 2_455 ?
Cl2 Cd2 Cs1 57.041(17) . . ?
Cl2 Cd2 Cs1 122.959(17) 9_556 . ?
Cl4 Cd2 Cs1 126.392(8) . . ?
Cl4 Cd2 Cs1 53.608(8) 2 . ?
Cl4 Cd2 Cs1 53.608(8) 1_565 . ?
Cl4 Cd2 Cs1 126.392(8) 2_455 . ?
Cl2 Cd2 Cs1 122.960(17) . 9_556 ?
Cl2 Cd2 Cs1 57.040(17) 9_556 9_556 ?
Cl4 Cd2 Cs1 53.609(8) . 9_556 ?
Cl4 Cd2 Cs1 126.391(8) 2 9_556 ?
Cl4 Cd2 Cs1 126.391(8) 1_565 9_556 ?
Cl4 Cd2 Cs1 53.609(8) 2_455 9_556 ?
Cs1 Cd2 Cs1 180.0 . 9_556 ?
Cl2 Cd2 Cs1 122.960(17) . 9_666 ?
Cl2 Cd2 Cs1 57.040(17) 9_556 9_666 ?
Cl4 Cd2 Cs1 126.391(8) . 9_666 ?
Cl4 Cd2 Cs1 53.609(8) 2 9_666 ?
Cl4 Cd2 Cs1 53.609(8) 1_565 9_666 ?
Cl4 Cd2 Cs1 126.391(8) 2_455 9_666 ?
Cs1 Cd2 Cs1 65.92(3) . 9_666 ?
Cs1 Cd2 Cs1 114.08(3) 9_556 9_666 ?
Cl2 Cd2 Cs1 57.040(17) . 1_545 ?
Cl2 Cd2 Cs1 122.960(17) 9_556 1_545 ?
Cl4 Cd2 Cs1 53.609(8) . 1_545 ?
Cl4 Cd2 Cs1 53.609(8) 2 1_545 ?
Cl4 Cd2 Cs1 126.391(8) 1_565 1_545 ?
Cl4 Cd2 Cs1 126.391(8) 2_455 1_545 ?
Cs1 Cd2 Cs1 72.783(16) . 1_545 ?
Cs1 Cd2 Cs1 107.217(16) 9_556 1_545 ?
Cs1 Cd2 Cs1 107.217(16) 9_666 1_545 ?
Cl2 Cd2 Cs1 57.040(17) . 1_455 ?
Cl2 Cd2 Cs1 122.960(17) 9_556 1_455 ?
Cl4 Cd2 Cs1 126.391(8) . 1_455 ?
Cl4 Cd2 Cs1 126.391(8) 2 1_455 ?
Cl4 Cd2 Cs1 53.609(8) 1_565 1_455 ?
Cl4 Cd2 Cs1 53.609(8) 2_455 1_455 ?
Cs1 Cd2 Cs1 72.783(16) . 1_455 ?
Cs1 Cd2 Cs1 107.217(16) 9_556 1_455 ?
Cs1 Cd2 Cs1 107.217(16) 9_666 1_455 ?
Cs1 Cd2 Cs1 114.08(3) 1_545 1_455 ?
Cl2 Cd2 Cs1 57.040(17) . 1_445 ?
Cl2 Cd2 Cs1 122.960(17) 9_556 1_445 ?
Cl4 Cd2 Cs1 53.609(8) . 1_445 ?
Cl4 Cd2 Cs1 126.391(8) 2 1_445 ?
Cl4 Cd2 Cs1 126.391(8) 1_565 1_445 ?
Cl4 Cd2 Cs1 53.609(8) 2_455 1_445 ?
Cs1 Cd2 Cs1 114.08(3) . 1_445 ?
Cs1 Cd2 Cs1 65.92(3) 9_556 1_445 ?
Cs1 Cd2 Cs1 180.0 9_666 1_445 ?
Cs1 Cd2 Cs1 72.783(16) 1_545 1_445 ?
Cs1 Cd2 Cs1 72.783(16) 1_455 1_445 ?
Cd2 Cl4 Cd2 180.0 1_545 . ?
Cd2 Cl4 Cs1 90.0 1_545 9_556 ?
Cd2 Cl4 Cs1 90.0 . 9_556 ?
Cd2 Cl4 Cs1 90.0 1_545 1_545 ?
Cd2 Cl4 Cs1 90.0 . 1_545 ?
Cs1 Cl4 Cs1 180.00(3) 9_556 1_545 ?
Cd2 Cl4 Cs1 90.0 1_545 9_656 ?
Cd2 Cl4 Cs1 90.0 . 9_656 ?
Cs1 Cl4 Cs1 94.96(4) 9_556 9_656 ?
Cs1 Cl4 Cs1 85.04(4) 1_545 9_656 ?
Cd2 Cl4 Cs1 90.0 1_545 1_445 ?
Cd2 Cl4 Cs1 90.0 . 1_445 ?
Cs1 Cl4 Cs1 85.04(4) 9_556 1_445 ?
Cs1 Cl4 Cs1 94.96(4) 1_545 1_445 ?
Cs1 Cl4 Cs1 180.0 9_656 1_445 ?
Cd2 Cl2 Cs1 180.0 . 13_556 ?
Cd2 Cl2 Cs1 87.10(9) . 1_445 ?
Cs1 Cl2 Cs1 92.90(9) 13_556 1_445 ?
Cd2 Cl2 Cs1 87.10(9) . 1_455 ?
Cs1 Cl2 Cs1 92.90(9) 13_556 1_455 ?
Cs1 Cl2 Cs1 89.854(9) 1_445 1_455 ?
Cd2 Cl2 Cs1 87.10(9) . 1_545 ?
Cs1 Cl2 Cs1 92.90(9) 13_556 1_545 ?
Cs1 Cl2 Cs1 89.854(9) 1_445 1_545 ?
Cs1 Cl2 Cs1 174.21(18) 1_455 1_545 ?
Cd2 Cl2 Cs1 87.10(9) . . ?
Cs1 Cl2 Cs1 92.90(9) 13_556 . ?
Cs1 Cl2 Cs1 174.21(18) 1_445 . ?
Cs1 Cl2 Cs1 89.854(9) 1_455 . ?
Cs1 Cl2 Cs1 89.854(9) 1_545 . ?
Cl2 Cs1 Cl4 132.520(19) 13_556 2 ?
Cl2 Cs1 Cl4 132.520(19) 13_556 1_565 ?
Cl4 Cs1 Cl4 62.82(2) 2 1_565 ?
Cl2 Cs1 Cl4 132.520(19) 13_556 2_565 ?
Cl4 Cs1 Cl4 94.96(4) 2 2_565 ?
Cl4 Cs1 Cl4 62.82(2) 1_565 2_565 ?
Cl2 Cs1 Cl4 132.520(18) 13_556 1_665 ?
Cl4 Cs1 Cl4 62.82(2) 2 1_665 ?
Cl4 Cs1 Cl4 94.96(4) 1_565 1_665 ?
Cl4 Cs1 Cl4 62.82(2) 2_565 1_665 ?
Cl2 Cs1 Cl2 87.10(9) 13_556 . ?
Cl4 Cs1 Cl2 60.90(7) 2 . ?
Cl4 Cs1 Cl2 60.90(7) 1_565 . ?
Cl4 Cs1 Cl2 123.69(7) 2_565 . ?
Cl4 Cs1 Cl2 123.69(7) 1_665 . ?
Cl2 Cs1 Cl2 87.10(9) 13_556 1_665 ?
Cl4 Cs1 Cl2 123.69(7) 2 1_665 ?
Cl4 Cs1 Cl2 123.69(7) 1_565 1_665 ?
Cl4 Cs1 Cl2 60.90(7) 2_565 1_665 ?
Cl4 Cs1 Cl2 60.90(7) 1_665 1_665 ?
Cl2 Cs1 Cl2 174.21(18) . 1_665 ?
Cl2 Cs1 Cl2 87.10(9) 13_556 1_565 ?
Cl4 Cs1 Cl2 123.69(7) 2 1_565 ?
Cl4 Cs1 Cl2 60.90(7) 1_565 1_565 ?
Cl4 Cs1 Cl2 60.90(7) 2_565 1_565 ?
Cl4 Cs1 Cl2 123.69(7) 1_665 1_565 ?
Cl2 Cs1 Cl2 89.854(9) . 1_565 ?
Cl2 Cs1 Cl2 89.854(9) 1_665 1_565 ?
Cl2 Cs1 Cl2 87.10(9) 13_556 1_655 ?
Cl4 Cs1 Cl2 60.90(7) 2 1_655 ?
Cl4 Cs1 Cl2 123.69(7) 1_565 1_655 ?
Cl4 Cs1 Cl2 123.69(7) 2_565 1_655 ?
Cl4 Cs1 Cl2 60.90(7) 1_665 1_655 ?
Cl2 Cs1 Cl2 89.854(9) . 1_655 ?
Cl2 Cs1 Cl2 89.854(9) 1_665 1_655 ?
Cl2 Cs1 Cl2 174.21(18) 1_565 1_655 ?
Cl2 Cs1 Cd2 122.959(17) 13_556 . ?
Cl4 Cs1 Cd2 36.392(8) 2 . ?
Cl4 Cs1 Cd2 36.392(8) 1_565 . ?
Cl4 Cs1 Cd2 93.99(3) 2_565 . ?
Cl4 Cs1 Cd2 93.99(3) 1_665 . ?
Cl2 Cs1 Cd2 35.86(9) . . ?
Cl2 Cs1 Cd2 149.94(9) 1_665 . ?
Cl2 Cs1 Cd2 91.58(5) 1_565 . ?
Cl2 Cs1 Cd2 91.58(5) 1_655 . ?
Cl2 Cs1 Cd2 122.959(17) 13_556 1_565 ?
Cl4 Cs1 Cd2 93.99(3) 2 1_565 ?
Cl4 Cs1 Cd2 36.392(8) 1_565 1_565 ?
Cl4 Cs1 Cd2 36.392(8) 2_565 1_565 ?
Cl4 Cs1 Cd2 93.99(3) 1_665 1_565 ?
Cl2 Cs1 Cd2 91.58(5) . 1_565 ?
Cl2 Cs1 Cd2 91.58(5) 1_665 1_565 ?
Cl2 Cs1 Cd2 35.86(9) 1_565 1_565 ?
Cl2 Cs1 Cd2 149.94(9) 1_655 1_565 ?
Cd2 Cs1 Cd2 72.783(16) . 1_565 ?
Cl2 Cs1 Cd2 122.959(17) 13_556 1_655 ?
Cl4 Cs1 Cd2 36.392(8) 2 1_655 ?
Cl4 Cs1 Cd2 93.99(3) 1_565 1_655 ?
Cl4 Cs1 Cd2 93.99(3) 2_565 1_655 ?
Cl4 Cs1 Cd2 36.392(8) 1_665 1_655 ?
Cl2 Cs1 Cd2 91.58(5) . 1_655 ?
Cl2 Cs1 Cd2 91.58(5) 1_665 1_655 ?
Cl2 Cs1 Cd2 149.94(9) 1_565 1_655 ?
Cl2 Cs1 Cd2 35.86(9) 1_655 1_655 ?
Cd2 Cs1 Cd2 72.783(16) . 1_655 ?
Cd2 Cs1 Cd2 114.08(3) 1_565 1_655 ?


_refine_diff_density_max         3.570
_refine_diff_density_min         -7.654
_refine_diff_density_rms         0.693




