# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 2544707'
loop_
_audit_author_name
_audit_author_address
'Fupeng Wang'
;Tianjin University of Technology
China
;
_audit_update_record             
;
2026-04-08 deposited with the CCDC.	2026-04-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        '[Cd2P][CdCl3]'
_chemical_name_common            Cd3PCl3
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Cd3 Cl3 P'
_chemical_formula_weight         474.52

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

_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+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   13.0291(6)
_cell_length_b                   7.9646(4)
_cell_length_c                   7.0077(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     727.20(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2155
_cell_measurement_theta_min      3.13
_cell_measurement_theta_max      27.44

_exptl_crystal_description       bulk
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.334
_exptl_crystal_F_000             840
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    9.892
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_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      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  Bruker
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4467
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         3.127
_diffrn_reflns_theta_max         27.439
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measured_fraction_theta_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_point_group_measured_fraction_full 0.977
_reflns_number_total             866
_reflns_number_gt                746
_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.
 
 _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    'SHELXT 2018/2 (Sheldrick, 2018)'
_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)+(0.0062P)²+1.2995P] 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     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0133(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         866
_refine_ls_number_parameters     41
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0237
_refine_ls_wR_factor_ref         0.0512
_refine_ls_wR_factor_gt          0.0481
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.089
_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
Cd01 Cd 0.75276(3) 0.750000 -0.00367(5) 0.02725(16) Uani 1 2 d S T P . .
Cd02 Cd 0.500000 0.500000 0.000000 0.02940(16) Uani 1 2 d S . P . .
Cd03 Cd 0.58646(3) 0.750000 0.48484(5) 0.02802(16) Uani 1 2 d S T P . .
Cl04 Cl 0.91775(10) 0.750000 -0.19010(18) 0.0249(3) Uani 1 2 d S T P . .
Cl05 Cl 0.67019(8) 0.97826(11) 0.69017(13) 0.0267(2) Uani 1 1 d . . . . .
P6 P 0.57955(10) 0.750000 0.13763(18) 0.0155(3) Uani 1 2 d S T P . .

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
Cd01 0.0187(3) 0.0329(3) 0.0302(2) 0.000 0.00622(17) 0.000
Cd02 0.0329(3) 0.0206(2) 0.0346(3) -0.00454(15) -0.00495(19) -0.00844(17)
Cd03 0.0328(3) 0.0341(3) 0.0171(2) 0.000 -0.00100(17) 0.000
Cl04 0.0191(7) 0.0339(7) 0.0215(6) 0.000 0.0035(5) 0.000
Cl05 0.0324(6) 0.0249(4) 0.0229(5) 0.0032(4) -0.0013(4) -0.0083(4)
P6 0.0159(7) 0.0151(6) 0.0155(6) 0.000 0.0000(5) 0.000

_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 P6 2.4645(13) . ?
Cd01 Cl04 2.5155(13) . ?
Cd01 Cl05 2.7454(9) 2_674 ?
Cd01 Cl05 2.7454(9) 8_755 ?
Cd02 P6 2.4431(7) 5_665 ?
Cd02 P6 2.4432(7) . ?
Cd03 P6 2.4349(13) . ?
Cd03 Cl05 2.5623(10) 7_575 ?
Cd03 Cl05 2.5623(10) . ?
Cd03 Cl04 2.6270(14) 6_556 ?

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
P6 Cd01 Cl04 172.40(5) . . ?
P6 Cd01 Cl05 97.82(3) . 2_674 ?
Cl04 Cd01 Cl05 86.82(3) . 2_674 ?
P6 Cd01 Cl05 97.82(3) . 8_755 ?
Cl04 Cd01 Cl05 86.82(3) . 8_755 ?
Cl05 Cd01 Cl05 104.06(4) 2_674 8_755 ?
P6 Cd02 P6 180.0 5_665 . ?
P6 Cd03 Cl05 125.24(3) . 7_575 ?
P6 Cd03 Cl05 125.23(3) . . ?
Cl05 Cd03 Cl05 90.39(4) 7_575 . ?
P6 Cd03 Cl04 121.08(4) . 6_556 ?
Cl05 Cd03 Cl04 92.80(3) 7_575 6_556 ?
Cl05 Cd03 Cl04 92.80(3) . 6_556 ?
Cd01 Cl04 Cd03 115.51(5) . 6_656 ?
Cd03 Cl05 Cd01 115.92(4) . 2_675 ?
Cd03 P6 Cd02 114.22(3) . . ?
Cd03 P6 Cd02 114.22(3) . 3_655 ?
Cd02 P6 Cd02 109.17(5) . 3_655 ?
Cd03 P6 Cd01 111.57(5) . . ?
Cd02 P6 Cd01 103.29(4) . . ?
Cd02 P6 Cd01 103.29(4) 3_655 . ?


_refine_diff_density_max         0.708
_refine_diff_density_min         -0.646
_refine_diff_density_rms         0.152

_shelx_res_file                  
;
TITL 1_a.res in Pnma
    1_a.res
    created by SHELXL-2018/3 at 20:39:14 on 08-Apr-2026
REM Old TITL 1 in Pnma
REM SHELXT solution in Pnma: R1 0.123, Rweak 0.003, Alpha 0.035
REM <I/s> 1.016 for 99 systematic absences, Orientation as input
REM Formula found by SHELXT: Cd3 Cl4
CELL 0.71073 13.0291 7.9646 7.0077 90 90 90
ZERR 4 0.0006 0.0004 0.0003 0 0 0
LATT 1
SYMM 0.5-X,-Y,0.5+Z
SYMM -X,0.5+Y,-Z
SYMM 0.5+X,0.5-Y,0.5-Z
SFAC Cd Cl P
UNIT 12 12 4

L.S. 10
PLAN  2
TEMP 20
CONF
LIST 4
fmap 2
acta
MORE -1
REM <olex2.extras>
REM <HklSrc "%.\\1_a.hkl">
REM </olex2.extras>
WGHT    0.006200    1.299500
EXTI    0.013329
FVAR       0.40746
CD01  1    0.752758    0.750000   -0.003675    10.50000    0.01866    0.03286 =
         0.03022    0.00000    0.00622    0.00000
CD02  1    0.500000    0.500000    0.000000    10.50000    0.03293    0.02062 =
         0.03465   -0.00454   -0.00495   -0.00844
CD03  1    0.586464    0.750000    0.484841    10.50000    0.03282    0.03414 =
         0.01711    0.00000   -0.00100    0.00000
CL04  2    0.917750    0.750000   -0.190100    10.50000    0.01914    0.03394 =
         0.02153    0.00000    0.00353    0.00000
CL05  2    0.670191    0.978257    0.690167    11.00000    0.03243    0.02487 =
         0.02291    0.00321   -0.00126   -0.00833
P6    3    0.579547    0.750000    0.137625    10.50000    0.01593    0.01508 =
         0.01548    0.00000    0.00003    0.00000
HKLF 4




REM  1_a.res in Pnma
REM wR2 = 0.051200, GooF = S = 1.08932, Restrained GooF = 1.08932 for all data
REM R1 = 0.023711 for 746 Fo > 4sig(Fo) and 0.031515 for all 866 data
REM 41 parameters refined using 0 restraints

END

WGHT      0.0000      1.3601

REM Highest difference peak  0.708,  deepest hole -0.646,  1-sigma level  0.152
Q1    1   0.7000  0.7500  0.0818  10.50000  0.05    0.71
Q2    1   0.5651  0.7500  0.0131  10.50000  0.05    0.65
;
_shelx_res_checksum              76469
####################################################################### 
# 
# 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_WJX_a
_database_code_depnum_ccdc_archive 'CCDC 2544708'
loop_
_audit_author_name
_audit_author_address
'Fupeng Wang'
;Tianjin University of Technology
China
;
_audit_update_record             
;
2026-04-08 deposited with the CCDC.	2026-04-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        '[Cd4P2][I3]'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Cd4 I3 P2'
_chemical_formula_weight         892.24

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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   12.7104(4)
_cell_length_b                   12.6393(3)
_cell_length_c                   12.8670(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2067.09(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    7137
_cell_measurement_theta_min      3.17
_cell_measurement_theta_max      27.49

_exptl_crystal_description       bulk
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    5.734
_exptl_crystal_F_000             3048
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    17.311
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_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      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  Bruker
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16409
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.770
_diffrn_reflns_theta_max         27.558
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             2382
_reflns_number_gt                2178
_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.
 
 _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    'SHELXT 2014/5 (Sheldrick, 2014)'
_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)+(0.0272P)²+28.5666P] 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         2382
_refine_ls_number_parameters     86
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0320
_refine_ls_wR_factor_ref         0.0784
_refine_ls_wR_factor_gt          0.0766
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_restrained_S_all      1.135
_refine_ls_shift/su_max          0.001
_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
I001 I 0.67627(4) 0.43688(4) 0.24842(4) 0.01995(13) Uani 1 1 d . . . . .
Cd1 Cd 0.4174(11) 0.5429(12) 0.2117(10) 0.0316(12) Uani 0.56(3) 1 d . . P . .
I002 I 0.57048(4) 0.74710(4) 0.68123(4) 0.02057(13) Uani 1 1 d . . . . .
I003 I 0.75277(4) 0.68274(4) 0.42513(4) 0.01968(12) Uani 1 1 d . . . . .
Cd4 Cd 0.56956(5) 0.59446(5) 0.51775(5) 0.02856(16) Uani 1 1 d . . . . .
Cd6 Cd 0.29019(5) 0.41208(6) -0.05793(6) 0.03263(17) Uani 1 1 d . . . . .
P8 P 0.45162(15) 0.44689(14) 0.04730(14) 0.0124(3) Uani 1 1 d . . . . .
P009 P 0.40208(15) 0.59652(14) 0.39820(14) 0.0129(3) Uani 1 1 d . . . . .
Cd10 Cd 0.4384(10) 0.5388(15) 0.2189(12) 0.0316(12) Uani 0.44(3) 1 d . . P . .
Cd11 Cd 0.57425(6) 0.29669(5) 0.09293(6) 0.02926(16) 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
I001 0.0191(3) 0.0206(3) 0.0202(2) 0.00102(18) -0.00276(18) -0.00262(19)
Cd1 0.041(4) 0.0383(10) 0.0152(14) -0.0084(10) 0.002(2) 0.006(2)
I002 0.0239(3) 0.0186(2) 0.0192(2) 0.00048(18) 0.00300(19) -0.00007(19)
I003 0.0177(2) 0.0204(2) 0.0209(2) -0.00253(18) -0.00101(18) 0.00042(18)
Cd4 0.0288(4) 0.0213(3) 0.0355(4) 0.0036(3) -0.0114(3) -0.0065(2)
Cd6 0.0166(3) 0.0364(4) 0.0449(4) -0.0023(3) -0.0116(3) -0.0031(3)
P8 0.0118(8) 0.0128(8) 0.0126(8) 0.0005(6) -0.0003(6) 0.0008(6)
P009 0.0134(9) 0.0131(8) 0.0121(8) -0.0015(6) 0.0017(6) -0.0004(7)
Cd10 0.041(4) 0.0383(10) 0.0152(14) -0.0084(10) 0.002(2) 0.006(2)
Cd11 0.0339(4) 0.0145(3) 0.0394(4) 0.0013(2) -0.0047(3) 0.0055(2)

_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
I001 Cd11 2.9706(8) . ?
I001 Cd6 3.1359(9) 5_665 ?
I001 Cd10 3.308(12) . ?
Cd1 P8 2.477(13) . ?
Cd1 P009 2.502(12) . ?
Cd1 I003 3.256(14) 6_556 ?
Cd1 I002 3.314(15) 7_575 ?
I002 Cd4 2.8542(9) . ?
I002 Cd6 3.1625(9) 3_655 ?
I002 Cd10 3.221(19) 7_576 ?
I003 Cd4 2.8440(9) . ?
I003 Cd11 3.0924(9) 2_665 ?
Cd4 P009 2.626(2) . ?
Cd4 P009 2.6695(19) 5_666 ?
Cd4 Cd4 3.0063(12) 5_666 ?
Cd4 Cd11 3.4500(9) 3_655 ?
Cd6 P8 2.497(2) . ?
Cd6 P009 2.511(2) 2_564 ?
P8 P8 2.190(4) 5_665 ?
P8 Cd10 2.501(17) . ?
P8 Cd11 2.5255(19) . ?
P009 Cd10 2.463(16) . ?
P009 Cd11 2.5503(19) 3_655 ?

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
Cd11 I001 Cd6 84.03(2) . 5_665 ?
Cd11 I001 Cd10 75.9(3) . . ?
Cd6 I001 Cd10 78.3(3) 5_665 . ?
P8 Cd1 P009 164.9(7) . . ?
P8 Cd1 I003 85.3(4) . 6_556 ?
P009 Cd1 I003 108.8(5) . 6_556 ?
P8 Cd1 I002 100.9(4) . 7_575 ?
P009 Cd1 I002 86.7(4) . 7_575 ?
I003 Cd1 I002 83.0(3) 6_556 7_575 ?
Cd4 I002 Cd6 94.49(2) . 3_655 ?
Cd4 I002 Cd10 132.6(2) . 7_576 ?
Cd6 I002 Cd10 79.2(3) 3_655 7_576 ?
Cd4 I002 Cd1 128.8(2) . 7_576 ?
Cd6 I002 Cd1 81.9(2) 3_655 7_576 ?
Cd10 I002 Cd1 4.8(4) 7_576 7_576 ?
Cd4 I003 Cd11 108.82(2) . 2_665 ?
Cd4 I003 Cd1 122.7(3) . 6_656 ?
Cd11 I003 Cd1 88.1(2) 2_665 6_656 ?
P009 Cd4 P009 110.83(5) . 5_666 ?
P009 Cd4 I003 114.48(5) . . ?
P009 Cd4 I003 114.45(5) 5_666 . ?
P009 Cd4 I002 115.35(5) . . ?
P009 Cd4 I002 108.19(5) 5_666 . ?
I003 Cd4 I002 92.31(2) . . ?
P009 Cd4 Cd4 56.09(4) . 5_666 ?
P009 Cd4 Cd4 54.74(4) 5_666 5_666 ?
I003 Cd4 Cd4 136.85(4) . 5_666 ?
I002 Cd4 Cd4 130.64(4) . 5_666 ?
P009 Cd4 Cd11 47.27(4) . 3_655 ?
P009 Cd4 Cd11 155.32(5) 5_666 3_655 ?
I003 Cd4 Cd11 88.29(2) . 3_655 ?
I002 Cd4 Cd11 78.79(2) . 3_655 ?
Cd4 Cd4 Cd11 102.36(3) 5_666 3_655 ?
P8 Cd6 P009 158.33(7) . 2_564 ?
P8 Cd6 I001 101.82(5) . 5_665 ?
P009 Cd6 I001 89.02(5) 2_564 5_665 ?
P8 Cd6 I002 85.87(5) . 3_645 ?
P009 Cd6 I002 113.81(5) 2_564 3_645 ?
I001 Cd6 I002 86.17(2) 5_665 3_645 ?
P8 P8 Cd1 105.8(4) 5_665 . ?
P8 P8 Cd6 105.55(11) 5_665 . ?
Cd1 P8 Cd6 113.9(3) . . ?
P8 P8 Cd10 104.1(4) 5_665 . ?
Cd1 P8 Cd10 6.6(5) . . ?
Cd6 P8 Cd10 120.4(3) . . ?
P8 P8 Cd11 104.09(11) 5_665 . ?
Cd1 P8 Cd11 106.2(3) . . ?
Cd6 P8 Cd11 120.05(8) . . ?
Cd10 P8 Cd11 100.7(3) . . ?
Cd10 P009 Cd1 6.6(5) . . ?
Cd10 P009 Cd6 112.3(3) . 2_565 ?
Cd1 P009 Cd6 106.2(3) . 2_565 ?
Cd10 P009 Cd11 108.3(5) . 3_655 ?
Cd1 P009 Cd11 107.6(3) . 3_655 ?
Cd6 P009 Cd11 98.49(7) 2_565 3_655 ?
Cd10 P009 Cd4 113.2(3) . . ?
Cd1 P009 Cd4 119.7(3) . . ?
Cd6 P009 Cd4 131.06(8) 2_565 . ?
Cd11 P009 Cd4 83.57(6) 3_655 . ?
Cd10 P009 Cd4 94.9(4) . 5_666 ?
Cd1 P009 Cd4 97.7(3) . 5_666 ?
Cd6 P009 Cd4 90.07(6) 2_565 5_666 ?
Cd11 P009 Cd4 149.65(8) 3_655 5_666 ?
Cd4 P009 Cd4 69.17(5) . 5_666 ?
P009 Cd10 P8 167.7(9) . . ?
P009 Cd10 I002 89.4(5) . 7_575 ?
P8 Cd10 I002 102.8(6) . 7_575 ?
P009 Cd10 I001 100.3(4) . . ?
P8 Cd10 I001 81.9(4) . . ?
I002 Cd10 I001 82.4(3) 7_575 . ?
P8 Cd11 P009 145.99(7) . 3_645 ?
P8 Cd11 I001 88.72(5) . . ?
P009 Cd11 I001 120.67(5) 3_645 . ?
P8 Cd11 I003 102.31(5) . 2_664 ?
P009 Cd11 I003 91.77(5) 3_645 2_664 ?
I001 Cd11 I003 96.30(2) . 2_664 ?
P8 Cd11 Cd4 97.70(5) . 3_645 ?
P009 Cd11 Cd4 49.16(4) 3_645 3_645 ?
I001 Cd11 Cd4 162.03(3) . 3_645 ?
I003 Cd11 Cd4 98.68(2) 2_664 3_645 ?

_refine_diff_density_max         3.086
_refine_diff_density_min         -2.112
_refine_diff_density_rms         0.317

_shelx_res_file                  
;
TITL WJX_a.res in Pbca
    WJX_a.res
    created by SHELXL-2018/3 at 16:19:05 on 26-Sep-2025
REM Old TITL WJX in Pbca
REM SHELXT solution in Pbca
REM R1 0.147,  Rweak 0.003,  Alpha 0.011,  Orientation as input
REM Formula found by SHELXT:  Cd I6 P2
CELL  0.71073  12.7104  12.6393  12.8670   90.000   90.000   90.000
ZERR   8.000   0.0004   0.0003   0.0004    0.000    0.000    0.000
LATT  1
SYMM 1/2-X, -Y, 1/2+Z
SYMM -X, 1/2+Y, 1/2-Z
SYMM 1/2+X, 1/2-Y, -Z
SFAC CD I P
UNIT 32 24 16
TEMP 0
L.S. 10
BOND $H
LIST 4
ACTA
EADP Cd1 CD10
FMAP 2
PLAN 20
WGHT    0.027200   28.566601
FVAR       0.12856   0.56282
I001  2    0.676270    0.436878    0.248420    11.00000    0.01914    0.02056 =
         0.02016    0.00102   -0.00276   -0.00262
CD1   1    0.417406    0.542897    0.211660    21.00000    0.04148    0.03829 =
         0.01515   -0.00840    0.00179    0.00617
I002  2    0.570478    0.747096    0.681229    11.00000    0.02395    0.01858 =
         0.01917    0.00048    0.00300   -0.00007
I003  2    0.752775    0.682737    0.425130    11.00000    0.01774    0.02042 =
         0.02090   -0.00253   -0.00101    0.00042
CD4   1    0.569562    0.594460    0.517752    11.00000    0.02881    0.02134 =
         0.03554    0.00365   -0.01135   -0.00650
CD6   1    0.290192    0.412080   -0.057928    11.00000    0.01658    0.03644 =
         0.04489   -0.00228   -0.01161   -0.00312
P8    3    0.451622    0.446886    0.047295    11.00000    0.01178    0.01285 =
         0.01260    0.00053   -0.00035    0.00083
P009  3    0.402083    0.596520    0.398203    11.00000    0.01344    0.01307 =
         0.01212   -0.00147    0.00173   -0.00042
CD10  1    0.438403    0.538788    0.218941   -21.00000    0.04148    0.03829 =
         0.01515   -0.00840    0.00179    0.00617
CD11  1    0.574249    0.296685    0.092926    11.00000    0.03387    0.01449 =
         0.03943    0.00133   -0.00473    0.00553
HKLF 4




REM  WJX_a.res in Pbca
REM wR2 = 0.078390, GooF = S = 1.13493, Restrained GooF = 1.13493 for all data
REM R1 = 0.031959 for 2178 Fo > 4sig(Fo) and 0.035865 for all 2382 data
REM 86 parameters refined using 0 restraints

END

WGHT      0.0273     28.2727

REM Highest difference peak  3.086,  deepest hole -2.112,  1-sigma level  0.317
Q1    1   0.5951  0.5238  0.4315  11.00000  0.05    3.09
Q2    1   0.2774  0.3783 -0.0055  11.00000  0.05    1.14
Q3    1   0.5090  0.5793  0.5669  11.00000  0.05    1.00
Q4    1   0.5416  0.2784  0.0440  11.00000  0.05    0.97
Q5    1   0.5225  0.6259  0.7074  11.00000  0.05    0.96
Q6    1   0.4782  0.4557 -0.0447  11.00000  0.05    0.87
Q7    1   0.7314  0.2494  0.0854  11.00000  0.05    0.87
Q8    1   0.5387  0.4023  0.2632  11.00000  0.05    0.85
Q9    1   0.2622  0.2848 -0.1140  11.00000  0.05    0.80
Q10   1   0.3894  0.4915  0.2199  11.00000  0.05    0.79
Q11   1   0.5113  0.3875  0.2332  11.00000  0.05    0.78
Q12   1   0.6582  0.5389  0.5631  11.00000  0.05    0.78
Q13   1   0.5748  0.2475 -0.0670  11.00000  0.05    0.78
Q14   1   0.6281  0.7604  0.4324  11.00000  0.05    0.77
Q15   1   0.2678  0.4620  0.0569  11.00000  0.05    0.77
Q16   1   0.7783  0.5529  0.3635  11.00000  0.05    0.77
Q17   1   0.7511  0.6817  0.5394  11.00000  0.05    0.76
Q18   1   0.4196  0.4586  0.3412  11.00000  0.05    0.75
Q19   1   0.4073  0.4858  0.4006  11.00000  0.05    0.74
Q20   1   0.6452  0.5238  0.5788  11.00000  0.05    0.73
;
_shelx_res_checksum              95396
