# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 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_Cu10Te4S13
_database_code_depnum_ccdc_archive 'CCDC 2391396'
loop_
_audit_author_name
_audit_author_address
'Hua Lin'
;Fujian Institute of Research on the Structure of Matter, CAS
China
;
_audit_update_record             
;
2024-10-16 deposited with the CCDC.	2025-01-10 downloaded from the CCDC.
;
_audit_creation_date             2024-01-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cu10.002 S13 Te4'
_chemical_formula_sum            'Cu10 S13 Te4'
_chemical_formula_weight         1562.58
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cu Te S'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cu Cu 0.3201 1.2651 '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'
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      cubic
_space_group_IT_number           217
_space_group_name_H-M_alt        'I -4 3 m'
_space_group_name_Hall           'I -4 2 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, z'
'-y, -x, z'
'y, -x, -z'
'-y, x, -z'
'x, z, y'
'-x, z, -y'
'-x, -z, y'
'x, -z, -y'
'z, y, x'
'z, -y, -x'
'-z, y, -x'
'-z, -y, x'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1/2, -x+1/2, -y+1/2'
'-z+1/2, -x+1/2, y+1/2'
'-z+1/2, x+1/2, -y+1/2'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x+1/2'
'-y+1/2, -z+1/2, x+1/2'
'y+1/2, x+1/2, z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'x+1/2, z+1/2, y+1/2'
'-x+1/2, z+1/2, -y+1/2'
'-x+1/2, -z+1/2, y+1/2'
'x+1/2, -z+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, y+1/2, -x+1/2'
'-z+1/2, -y+1/2, x+1/2'

_cell_length_a                   10.26090(10)
_cell_length_b                   10.26090(10)
_cell_length_c                   10.26090(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1080.33(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8151
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      34.5750
_cell_measurement_theta_min      2.1540
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    16.172
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.27978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.113a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic blackish black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   blackish
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    4.804
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1412
_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  0.0524
_diffrn_reflns_av_unetI/netI     0.0172
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5620
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.329
_diffrn_reflns_theta_min         2.807
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -100.00  60.00   0.50   10.00    --  -28.00  45.00   0.00  320
  2  ω    -90.00  50.00   0.50   10.00    --  -28.00  45.00  90.00  280
  3  ω    -90.00  50.00   0.50   10.00    --  -28.00  45.00 180.00  280
  4  ω    -90.00   3.50   0.50   10.00    --  -28.00  45.00 180.00  187
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0043812000
_diffrn_orient_matrix_UB_12      0.0539598000
_diffrn_orient_matrix_UB_13      -0.0429814000
_diffrn_orient_matrix_UB_21      -0.0522092000
_diffrn_orient_matrix_UB_22      -0.0308287000
_diffrn_orient_matrix_UB_23      -0.0332035000
_diffrn_orient_matrix_UB_31      -0.0450808000
_diffrn_orient_matrix_UB_32      0.0304155000
_diffrn_orient_matrix_UB_33      0.0426730000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.708
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                234
_reflns_number_total             234
_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       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.274
_refine_diff_density_min         -0.906
_refine_diff_density_rms         0.166
_refine_ls_abs_structure_details 
;
 Flack x determined using 97 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.002(16)
_refine_ls_extinction_coef       0.0333(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.229
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     18
_refine_ls_number_reflns         234
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0141
_refine_ls_R_factor_gt           0.0141
_refine_ls_restrained_S_all      1.229
_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)+(0.0185P)²+0.9761P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0306
_refine_ls_wR_factor_ref         0.0306
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Sof: Cu2(0.16675)
;
_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 0.76034(3) 0.23966(3) 0.23966(3) 0.0143(2) Uani 1 6 d S T P . .
Cu1 Cu 1.0000 0.2500 0.5000 0.0242(4) Uani 1 4 d S T P . .
Cu2 Cu 0.7128(2) 0.5000 0.5000 0.0287(4) Uani 0.667 4 d S T P . .
S1 S 0.85971(11) 0.38795(11) 0.38795(11) 0.0152(4) Uani 1 2 d S T P . .
S2 S 0.5000 0.5000 0.5000 0.0214(9) Uani 1 24 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
Te1 S1 2.3812(13) . ?
Te1 S1 2.3812(13) 10_656 ?
Te1 S1 2.3812(13) 7_665 ?
Cu1 S1 2.3233(8) 3_756 ?
Cu1 S1 2.3233(7) . ?
Cu1 S1 2.3233(7) 35_556 ?
Cu1 S1 2.3233(7) 36_654 ?
Cu2 S1 2.2173(18) . ?
Cu2 S1 2.2173(18) 4_566 ?
Cu2 S2 2.183(2) . ?
S1 Cu1 2.3233(7) 30_565 ?
S2 Cu2 2.183(2) 6_566 ?
S2 Cu2 2.183(2) 5 ?
S2 Cu2 2.183(2) 10_656 ?
S2 Cu2 2.183(2) 9 ?
S2 Cu2 2.183(2) 2_665 ?

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
S1 Te1 S1 97.98(5) . 10_656 ?
S1 Te1 S1 97.98(5) . 7_665 ?
S1 Te1 S1 97.98(5) 10_656 7_665 ?
S1 Cu1 S1 111.79(3) 36_654 . ?
S1 Cu1 S1 104.93(6) 36_654 35_556 ?
S1 Cu1 S1 111.79(3) 3_756 35_556 ?
S1 Cu1 S1 111.79(3) 35_556 . ?
S1 Cu1 S1 111.79(3) 3_756 36_654 ?
S1 Cu1 S1 104.93(6) 3_756 . ?
S1 Cu2 S1 94.33(12) . 4_566 ?
S2 Cu2 S1 132.84(6) . . ?
S2 Cu2 S1 132.83(6) . 4_566 ?
Cu1 S1 Te1 101.08(5) . . ?
Cu1 S1 Te1 101.08(5) 30_565 . ?
Cu1 S1 Cu1 102.66(5) 30_565 . ?
Cu2 S1 Te1 111.81(6) . . ?
Cu2 S1 Cu1 118.72(6) . 30_565 ?
Cu2 S1 Cu1 118.72(6) . . ?
Cu2 S2 Cu2 90.0 . 10_656 ?
Cu2 S2 Cu2 90.0 2_665 6_566 ?
Cu2 S2 Cu2 90.0 . 6_566 ?
Cu2 S2 Cu2 180.0 . 2_665 ?
Cu2 S2 Cu2 180.0 5 6_566 ?
Cu2 S2 Cu2 90.0 10_656 2_665 ?
Cu2 S2 Cu2 90.0 10_656 6_566 ?
Cu2 S2 Cu2 90.0 . 9 ?
Cu2 S2 Cu2 90.0 6_566 9 ?
Cu2 S2 Cu2 90.0 2_665 9 ?
Cu2 S2 Cu2 180.0 10_656 9 ?
Cu2 S2 Cu2 90.0 . 5 ?
Cu2 S2 Cu2 90.0 5 9 ?
Cu2 S2 Cu2 90.0 10_656 5 ?
Cu2 S2 Cu2 90.0 2_665 5 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.751
_oxdiff_exptl_absorpt_empirical_full_min 0.529
