# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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
_database_code_depnum_ccdc_archive 'CCDC 2111947'
loop_
_audit_author_name
_audit_author_address
CdTeOCl
;Xinjiang Technical Institute of Physics and Chemistry CAS 
China
;
_audit_update_record             
;
2021-09-26 deposited with the CCDC.	2023-10-05 downloaded from the CCDC.
;
_audit_creation_date             2021-04-21
_audit_creation_method           
; 
Olex2 1.3 
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272) 
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cd2 Cl2 O3 Te'
_chemical_formula_sum            'Cd2 Cl2 O3 Te'
_chemical_formula_weight         471.30
_chemical_melting_point          ?
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 '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                   6.4234(2)
_cell_length_b                   6.5461(2)
_cell_length_c                   7.9973(2)
_cell_angle_alpha                68.0700(10)
_cell_angle_beta                 68.5940(10)
_cell_angle_gamma                82.6600(10)
_cell_volume                     290.407(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9875
_cell_measurement_temperature    300.0
_cell_measurement_theta_max      28.37
_cell_measurement_theta_min      2.93
_shelx_estimated_absorpt_T_max   0.396
_shelx_estimated_absorpt_T_min   0.186
_exptl_absorpt_coefficient_mu    13.067
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.2362
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
; 
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.0880 before and 0.0572 after correction. 
The Ratio of minimum to maximum transmission is 0.3167. 
The λ/2 correction factor is Not present. 
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    5.390
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             412
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 -2.00 -1.00 0.0980
-1.00 2.00 1.00 0.0470
3.00 -2.00 5.00 0.0640
-3.00 2.00 -5.00 0.0510
-1.00 0.00 -3.00 0.0550
2.00 -1.00 4.00 0.0600
0.00 1.00 3.00 0.0410
0.00 -1.00 -3.00 0.0590
-1.00 2.00 6.00 0.0380
2.00 -1.00 -5.00 0.0520
-5.00 -2.00 6.00 0.0430
5.00 2.00 -6.00 0.0400
5.00 5.00 2.00 0.0520
-3.00 -4.00 -1.00 0.0860
-6.00 -3.00 -5.00 0.0720
6.00 4.00 5.00 0.0600
-3.00 -4.00 -4.00 0.0770
2.00 5.00 4.00 0.0430
-1.00 4.00 5.00 0.0360

_exptl_crystal_size_max          0.194
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.087
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_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            13451
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.369
_diffrn_reflns_theta_min         2.925
_diffrn_ambient_temperature      300.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1377
_reflns_number_total             1436
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.763
_refine_diff_density_min         -0.991
_refine_diff_density_rms         0.232
_refine_ls_extinction_coef       0.0195(6)
_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   1.252
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     74
_refine_ls_number_reflns         1436
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0157
_refine_ls_R_factor_gt           0.0139
_refine_ls_restrained_S_all      1.252
_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)+0.0978P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0321
_refine_ls_wR_factor_ref         0.0324
_refine_special_details          ?
_olex2_refinement_description    
; 
;
_atom_sites_solution_hydrogens   .
_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
Te1 Te 0.22714(2) 0.23982(2) 0.75794(2) 0.01098(6) Uani 1 1 d . . . . .
Cd2 Cd 0.71739(3) 0.55894(3) 0.73304(2) 0.01449(6) Uani 1 1 d . . . . .
Cd1 Cd 0.27495(3) 0.82169(3) 0.53835(3) 0.01407(6) Uani 1 1 d . . . . .
Cl1 Cl 0.14839(10) 1.07679(10) 0.24609(9) 0.01754(12) Uani 1 1 d . . . . .
Cl2 Cl 0.69513(10) 0.30414(10) 1.08531(9) 0.02052(13) Uani 1 1 d . . . . .
O2 O 0.5112(3) 0.3359(3) 0.7027(3) 0.0184(4) Uani 1 1 d . . . . .
O3 O 0.3342(3) 0.1641(3) 0.5339(2) 0.0129(3) Uani 1 1 d . . . . .
O1 O 0.0931(3) 0.5028(3) 0.6465(3) 0.0163(3) Uani 1 1 d . . . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Te1 0.01155(8) 0.01040(9) 0.01042(9) -0.00362(6) -0.00340(6) 0.00070(5)
Cd2 0.01270(9) 0.01381(10) 0.01696(10) -0.00291(7) -0.00754(7) -0.00038(6)
Cd1 0.01285(9) 0.01197(9) 0.01875(10) -0.00685(7) -0.00539(7) -0.00023(6)
Cl1 0.0176(3) 0.0193(3) 0.0178(3) -0.0072(2) -0.0080(2) 0.0010(2)
Cl2 0.0198(3) 0.0227(3) 0.0160(3) -0.0052(2) -0.0064(2) 0.0059(2)
O2 0.0148(8) 0.0217(9) 0.0235(9) -0.0116(8) -0.0082(7) 0.0000(7)
O3 0.0142(7) 0.0124(7) 0.0126(8) -0.0056(6) -0.0043(6) 0.0018(6)
O1 0.0129(7) 0.0118(7) 0.0223(9) -0.0035(7) -0.0067(7) 0.0010(6)

_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
Te1 Cd1 3.2951(2) 2_666 ?
Te1 O2 1.8481(17) . ?
Te1 O3 1.8986(16) . ?
Te1 O1 1.8801(16) . ?
Cd2 Cl1 2.7174(6) 2_676 ?
Cd2 Cl2 2.7369(6) 2_667 ?
Cd2 Cl2 2.6450(6) . ?
Cd2 O2 2.2228(17) . ?
Cd2 O3 2.3298(17) 2_666 ?
Cd2 O1 2.2765(16) 1_655 ?
Cd1 Cl1 2.7893(6) 2_576 ?
Cd1 Cl1 2.6528(6) . ?
Cd1 Cl2 2.8816(7) 2_667 ?
Cd1 O2 2.4200(17) 2_666 ?
Cd1 O3 2.3063(16) 1_565 ?
Cd1 O3 2.3674(16) 2_666 ?
Cd1 O1 2.2374(17) . ?

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
O2 Te1 Cd1 46.28(5) . 2_666 ?
O2 Te1 O3 89.47(7) . . ?
O2 Te1 O1 101.79(8) . . ?
O3 Te1 Cd1 44.93(5) . 2_666 ?
O1 Te1 Cd1 111.53(5) . 2_666 ?
O1 Te1 O3 94.69(7) . . ?
Cl1 Cd2 Cl2 82.025(19) 2_676 2_667 ?
Cl2 Cd2 Cl1 94.59(2) . 2_676 ?
Cl2 Cd2 Cl2 83.954(19) . 2_667 ?
O2 Cd2 Cl1 160.50(5) . 2_676 ?
O2 Cd2 Cl2 81.97(5) . 2_667 ?
O2 Cd2 Cl2 94.73(5) . . ?
O2 Cd2 O3 88.59(6) . 2_666 ?
O2 Cd2 O1 117.67(6) . 1_655 ?
O3 Cd2 Cl1 78.16(4) 2_666 2_676 ?
O3 Cd2 Cl2 81.81(4) 2_666 2_667 ?
O3 Cd2 Cl2 164.78(4) 2_666 . ?
O1 Cd2 Cl1 80.00(4) 1_655 2_676 ?
O1 Cd2 Cl2 86.45(5) 1_655 . ?
O1 Cd2 Cl2 158.84(5) 1_655 2_667 ?
O1 Cd2 O3 105.16(6) 1_655 2_666 ?
Cl1 Cd1 Te1 91.058(14) . 2_666 ?
Cl1 Cd1 Te1 172.947(14) 2_576 2_666 ?
Cl1 Cd1 Cl1 82.66(2) . 2_576 ?
Cl1 Cd1 Cl2 154.518(18) . 2_667 ?
Cl1 Cd1 Cl2 77.270(17) 2_576 2_667 ?
Cl2 Cd1 Te1 107.836(13) 2_667 2_666 ?
O2 Cd1 Te1 33.50(4) 2_666 2_666 ?
O2 Cd1 Cl1 146.59(4) 2_666 2_576 ?
O2 Cd1 Cl1 79.55(4) 2_666 . ?
O2 Cd1 Cl2 125.50(4) 2_666 2_667 ?
O3 Cd1 Te1 34.50(4) 2_666 2_666 ?
O3 Cd1 Te1 97.97(4) 1_565 2_666 ?
O3 Cd1 Cl1 146.56(4) 2_666 2_576 ?
O3 Cd1 Cl1 79.92(4) 1_565 . ?
O3 Cd1 Cl1 112.66(4) 2_666 . ?
O3 Cd1 Cl1 77.84(4) 1_565 2_576 ?
O3 Cd1 Cl2 80.63(4) 1_565 2_667 ?
O3 Cd1 Cl2 78.13(4) 2_666 2_667 ?
O3 Cd1 O2 66.85(6) 2_666 2_666 ?
O3 Cd1 O2 125.77(6) 1_565 2_666 ?
O3 Cd1 O3 76.11(6) 1_565 2_666 ?
O1 Cd1 Te1 105.75(4) . 2_666 ?
O1 Cd1 Cl1 104.53(5) . . ?
O1 Cd1 Cl1 79.06(4) . 2_576 ?
O1 Cd1 Cl2 87.01(5) . 2_667 ?
O1 Cd1 O2 78.36(6) . 2_666 ?
O1 Cd1 O3 121.79(6) . 2_666 ?
O1 Cd1 O3 155.69(6) . 1_565 ?
Cd2 Cl1 Cd1 84.503(17) 2_676 2_576 ?
Cd1 Cl1 Cd2 90.516(19) . 2_676 ?
Cd1 Cl1 Cd1 97.34(2) . 2_576 ?
Cd2 Cl2 Cd2 96.046(19) . 2_667 ?
Cd2 Cl2 Cd1 81.417(17) 2_667 2_667 ?
Cd2 Cl2 Cd1 158.64(3) . 2_667 ?
Te1 O2 Cd2 146.82(9) . . ?
Te1 O2 Cd1 100.21(7) . 2_666 ?
Cd2 O2 Cd1 112.14(7) . 2_666 ?
Te1 O3 Cd2 113.18(7) . 2_666 ?
Te1 O3 Cd1 100.56(7) . 2_666 ?
Te1 O3 Cd1 122.67(8) . 1_545 ?
Cd2 O3 Cd1 102.61(6) 2_666 2_666 ?
Cd1 O3 Cd2 110.74(7) 1_545 2_666 ?
Cd1 O3 Cd1 103.89(6) 1_545 2_666 ?
Te1 O1 Cd2 124.31(9) . 1_455 ?
Te1 O1 Cd1 118.82(8) . . ?
Cd1 O1 Cd2 110.24(7) . 1_455 ?

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 Te1 O2 Cd2 167.2(2) 2_666 . . . ?
Cd1 Te1 O3 Cd2 -108.75(9) 2_666 . . 2_666 ?
Cd1 Te1 O3 Cd1 114.19(10) 2_666 . . 1_545 ?
Cd1 Te1 O1 Cd2 154.78(7) 2_666 . . 1_455 ?
Cd1 Te1 O1 Cd1 -56.63(10) 2_666 . . . ?
O2 Te1 O3 Cd2 -94.49(9) . . . 2_666 ?
O2 Te1 O3 Cd1 14.25(7) . . . 2_666 ?
O2 Te1 O3 Cd1 128.44(9) . . . 1_545 ?
O2 Te1 O1 Cd2 -157.80(10) . . . 1_455 ?
O2 Te1 O1 Cd1 -9.21(11) . . . . ?
O3 Te1 O2 Cd2 153.29(18) . . . . ?
O3 Te1 O2 Cd1 -13.92(7) . . . 2_666 ?
O3 Te1 O1 Cd2 111.77(10) . . . 1_455 ?
O3 Te1 O1 Cd1 -99.64(10) . . . . ?
O1 Te1 O2 Cd2 58.61(19) . . . . ?
O1 Te1 O2 Cd1 -108.60(7) . . . 2_666 ?
O1 Te1 O3 Cd2 7.29(9) . . . 2_666 ?
O1 Te1 O3 Cd1 -129.77(9) . . . 1_545 ?
O1 Te1 O3 Cd1 116.04(7) . . . 2_666 ?

_shelx_res_file                  
; 
TITL 1_a.res in P-1 
    1.res 
    created by SHELXL-2018/3 at 00:24:59 on 21-Apr-2021 
REM Old TITL 1 in P-1 
REM SHELXT solution in P-1: R1 0.069, Rweak 0.007, Alpha 0.028 
REM <I/s> 0.000 for 0 systematic absences, Orientation as input 
REM Formula found by SHELXT: O3 Cl2 Cd3 
CELL 0.71073 6.4234 6.5461 7.9973 68.07 68.594 82.66 
ZERR 2 0.0002 0.0002 0.0002 0.001 0.001 0.001 
LATT 1 
SFAC Cd Cl O Te 
UNIT 4 4 6 2 
  
L.S. 99 
PLAN  1 
SIZE 0.087 0.16 0.194 
TEMP 26.85 
CONF 
LIST 6 
MORE -1 
fmap 2 
acta 
OMIT 0 1 3 
OMIT -1 -5 2 
REM <olex2.extras> 
REM <HklSrc "%.\\1.hkl"> 
REM </olex2.extras> 
  
WGHT    0.000000    0.097800 
EXTI    0.019549 
FVAR       0.44548 
TE1   4    0.227143    0.239817    0.757937    11.00000    0.01155    0.01040 = 
         0.01042   -0.00362   -0.00340    0.00070 
CD2   1    0.717392    0.558942    0.733041    11.00000    0.01270    0.01381 = 
         0.01696   -0.00291   -0.00754   -0.00038 
CD1   1    0.274948    0.821690    0.538354    11.00000    0.01285    0.01197 = 
         0.01875   -0.00685   -0.00539   -0.00023 
CL1   2    0.148388    1.076793    0.246089    11.00000    0.01759    0.01934 = 
         0.01778   -0.00722   -0.00803    0.00105 
CL2   2    0.695125    0.304141    1.085314    11.00000    0.01984    0.02268 = 
         0.01599   -0.00515   -0.00640    0.00589 
O2    3    0.511154    0.335854    0.702662    11.00000    0.01475    0.02174 = 
         0.02354   -0.01155   -0.00819    0.00002 
O3    3    0.334249    0.164082    0.533935    11.00000    0.01416    0.01237 = 
         0.01255   -0.00565   -0.00431    0.00180 
O1    3    0.093108    0.502837    0.646545    11.00000    0.01286    0.01177 = 
         0.02232   -0.00354   -0.00669    0.00100 
HKLF 4 
  
  
  
  
REM  1_a.res in P-1 
REM wR2 = 0.0324, GooF = S = 1.252, Restrained GooF = 1.252 for all data 
REM R1 = 0.0139 for 1377 Fo > 4sig(Fo) and 0.0157 for all 1436 data 
REM 74 parameters refined using 0 restraints 
  
END 
  
WGHT      0.0000      0.0978 
  
REM Highest difference peak  0.763,  deepest hole -0.991,  1-sigma level  0.232 
Q1    1   0.2544  1.1106  0.1927  11.00000  0.05    0.76 
;
_shelx_res_checksum              47377
_olex2_submission_special_instructions 'No special instructions were received'
