# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# 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_CsCu3SbS4
_database_code_depnum_ccdc_archive 'CCDC 2109895'
loop_
_audit_author_name
_audit_author_address
'Hua Lin'
;Fujian Institute of Research on the Structure of Matter, CAS
China
;
_audit_update_record             
;
2021-09-15 deposited with the CCDC.	2021-12-01 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            'Cs Cu3 S4 Sb'
_chemical_formula_weight         573.52

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 2/m'
_space_group_name_Hall           '-C 2y'

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

_cell_length_a                   12.840(2)
_cell_length_b                   7.1481(8)
_cell_length_c                   10.3659(18)
_cell_angle_alpha                90
_cell_angle_beta                 115.49(2)
_cell_angle_gamma                90
_cell_volume                     858.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    956
_cell_measurement_theta_min      3.2355
_cell_measurement_theta_max      29.3666

_exptl_crystal_description       Block
_exptl_crystal_colour            Red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.436
_exptl_crystal_F_000             1028
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1200
_exptl_crystal_size_mid          0.1000
_exptl_crystal_size_min          0.0600
_exptl_absorpt_coefficient_mu    15.495
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.61243
_exptl_absorpt_correction_T_max  1.00000
_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  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'Enhance (Mo) X-ray Source'
_diffrn_detector_area_resol_mean 10.3592
_diffrn_reflns_number            1475
_diffrn_reflns_av_unetI/netI     0.0544
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         3.242
_diffrn_reflns_theta_max         24.968
_diffrn_reflns_theta_full        24.968
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             812
_reflns_number_gt                735
_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    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0857P)²+85.2176P] 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         812
_refine_ls_number_parameters     49
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.0591
_refine_ls_wR_factor_ref         0.1709
_refine_ls_wR_factor_gt          0.1662
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_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
Cs Cs 0.35284(15) 0.0000 0.57909(17) 0.0354(5) Uani 1 2 d S T P . .
Cu1 Cu 0.7398(3) 0.0000 0.1274(3) 0.0280(8) Uani 1 2 d S T P . .
Cu2 Cu 0.43916(18) 0.2797(3) 0.1528(2) 0.0304(6) Uani 1 1 d . . . . .
Sb Sb 0.19946(12) 0.0000 0.12864(15) 0.0171(5) Uani 1 2 d S T P . .
S1 S 0.4436(4) 0.0000 0.0501(6) 0.0188(11) Uani 1 2 d S T P . .
S2 S 0.0770(5) 0.0000 0.2526(6) 0.0217(12) Uani 1 2 d S T P . .
S3 S 0.3240(3) 0.2502(5) 0.2677(4) 0.0184(8) Uani 1 1 d . . . . .


_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
Cs Cu2 3.530(3) 2_656 ?
Cs Cu2 3.530(3) 5_656 ?
Cs S3 3.568(4) 6 ?
Cs S3 3.568(4) . ?
Cs S1 3.600(6) 5_656 ?
Cs S2 3.698(6) . ?
Cs Cu1 3.713(4) 5_656 ?
Cs S3 3.738(4) 4_546 ?
Cs S3 3.738(4) 7_556 ?
Cs S2 3.908(3) 7_556 ?
Cs S2 3.908(3) 7_546 ?
Cs S3 4.155(4) 2_656 ?
Cu1 S3 2.262(4) 8 ?
Cu1 S3 2.262(4) 3_545 ?
Cu1 S1 2.281(6) 5_655 ?
Cu1 Cu2 2.919(3) 8 ?
Cu1 Cu2 2.919(3) 3_545 ?
Cu1 Sb 3.071(4) 5_655 ?
Cu1 Cs 3.713(4) 5_656 ?
Cu2 S2 2.260(4) 3 ?
Cu2 S3 2.272(4) . ?
Cu2 S1 2.277(3) . ?
Cu2 Cu1 2.919(3) 3_455 ?
Cu2 Sb 3.113(3) 7 ?
Cu2 Cs 3.531(3) 5_656 ?
Sb S3 2.419(4) . ?
Sb S3 2.419(4) 6 ?
Sb S2 2.421(6) . ?
Sb Cu1 3.071(4) 5_655 ?
Sb Cu2 3.113(3) 4_545 ?
Sb Cu2 3.113(3) 7 ?
S1 S1 2.116(10) 5_655 ?
S1 Cu2 2.277(3) 6 ?
S1 Cu1 2.281(6) 5_655 ?
S1 Cs 3.600(6) 5_656 ?
S2 Cu2 2.260(4) 3_445 ?
S2 Cu2 2.260(4) 8_455 ?
S2 Cs 3.908(3) 7_556 ?
S2 Cs 3.908(2) 7_546 ?
S3 Cu1 2.262(4) 3_455 ?
S3 Cs 3.738(4) 7_556 ?
S3 Cs 4.155(4) 5_656 ?

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
Cu2 Cs Cu2 68.97(8) 2_656 5_656 ?
Cu2 Cs S3 138.15(9) 2_656 6 ?
Cu2 Cs S3 100.20(7) 5_656 6 ?
Cu2 Cs S3 100.20(8) 2_656 . ?
Cu2 Cs S3 138.15(9) 5_656 . ?
S3 Cs S3 60.17(12) 6 . ?
Cu2 Cs S1 37.23(5) 2_656 5_656 ?
Cu2 Cs S1 37.23(5) 5_656 5_656 ?
S3 Cs S1 135.31(9) 6 5_656 ?
S3 Cs S1 135.31(9) . 5_656 ?
Cu2 Cs S2 145.33(4) 2_656 . ?
Cu2 Cs S2 145.33(4) 5_656 . ?
S3 Cs S2 59.10(10) 6 . ?
S3 Cs S2 59.10(10) . . ?
S1 Cs S2 161.16(13) 5_656 . ?
Cu2 Cs Cu1 75.86(6) 2_656 5_656 ?
Cu2 Cs Cu1 75.86(6) 5_656 5_656 ?
S3 Cs Cu1 142.78(7) 6 5_656 ?
S3 Cs Cu1 142.78(7) . 5_656 ?
S1 Cs Cu1 57.77(10) 5_656 5_656 ?
S2 Cs Cu1 103.38(11) . 5_656 ?
Cu2 Cs S3 109.15(8) 2_656 4_546 ?
Cu2 Cs S3 77.71(7) 5_656 4_546 ?
S3 Cs S3 107.44(7) 6 4_546 ?
S3 Cs S3 141.13(6) . 4_546 ?
S1 Cs S3 80.86(10) 5_656 4_546 ?
S2 Cs S3 82.61(10) . 4_546 ?
Cu1 Cs S3 35.34(7) 5_656 4_546 ?
Cu2 Cs S3 77.71(7) 2_656 7_556 ?
Cu2 Cs S3 109.15(8) 5_656 7_556 ?
S3 Cs S3 141.13(6) 6 7_556 ?
S3 Cs S3 107.44(7) . 7_556 ?
S1 Cs S3 80.86(10) 5_656 7_556 ?
S2 Cs S3 82.61(10) . 7_556 ?
Cu1 Cs S3 35.34(7) 5_656 7_556 ?
S3 Cs S3 57.06(11) 4_546 7_556 ?
Cu2 Cs S2 34.91(8) 2_656 7_556 ?
Cu2 Cs S2 102.44(9) 5_656 7_556 ?
S3 Cs S2 140.95(11) 6 7_556 ?
S3 Cs S2 81.94(10) . 7_556 ?
S1 Cs S2 66.51(8) 5_656 7_556 ?
S2 Cs S2 110.76(8) . 7_556 ?
Cu1 Cs S2 74.20(8) 5_656 7_556 ?
S3 Cs S2 108.21(10) 4_546 7_556 ?
S3 Cs S2 55.87(9) 7_556 7_556 ?
Cu2 Cs S2 102.44(9) 2_656 7_546 ?
Cu2 Cs S2 34.91(8) 5_656 7_546 ?
S3 Cs S2 81.94(10) 6 7_546 ?
S3 Cs S2 140.95(11) . 7_546 ?
S1 Cs S2 66.51(8) 5_656 7_546 ?
S2 Cs S2 110.76(8) . 7_546 ?
Cu1 Cs S2 74.20(8) 5_656 7_546 ?
S3 Cs S2 55.87(9) 4_546 7_546 ?
S3 Cs S2 108.21(10) 7_556 7_546 ?
S2 Cs S2 132.25(16) 7_556 7_546 ?
Cu2 Cs S3 33.14(6) 2_656 2_656 ?
Cu2 Cs S3 69.52(7) 5_656 2_656 ?
S3 Cs S3 105.03(8) 6 2_656 ?
S3 Cs S3 80.08(10) . 2_656 ?
S1 Cs S3 56.29(9) 5_656 2_656 ?
S2 Cs S3 139.04(9) . 2_656 ?
Cu1 Cs S3 107.83(8) 5_656 2_656 ?
S3 Cs S3 137.09(12) 4_546 2_656 ?
S3 Cs S3 108.74(6) 7_556 2_656 ?
S2 Cs S3 55.62(9) 7_556 2_656 ?
S2 Cs S3 102.87(10) 7_546 2_656 ?
S3 Cu1 S3 104.2(2) 8 3_545 ?
S3 Cu1 S1 124.09(12) 8 5_655 ?
S3 Cu1 S1 124.09(12) 3_545 5_655 ?
S3 Cu1 Cu2 50.07(11) 8 8 ?
S3 Cu1 Cu2 102.12(14) 3_545 8 ?
S1 Cu1 Cu2 129.30(15) 5_655 8 ?
S3 Cu1 Cu2 102.12(14) 8 3_545 ?
S3 Cu1 Cu2 50.07(11) 3_545 3_545 ?
S1 Cu1 Cu2 129.30(15) 5_655 3_545 ?
Cu2 Cu1 Cu2 65.31(10) 8 3_545 ?
S3 Cu1 Sb 109.06(13) 8 5_655 ?
S3 Cu1 Sb 109.06(13) 3_545 5_655 ?
S1 Cu1 Sb 81.98(16) 5_655 5_655 ?
Cu2 Cu1 Sb 62.56(8) 8 5_655 ?
Cu2 Cu1 Sb 62.56(8) 3_545 5_655 ?
S3 Cu1 Cs 72.94(13) 8 5_656 ?
S3 Cu1 Cs 72.94(13) 3_545 5_656 ?
S1 Cu1 Cs 94.44(16) 5_655 5_656 ?
Cu2 Cu1 Cs 120.26(10) 8 5_656 ?
Cu2 Cu1 Cs 120.26(10) 3_545 5_656 ?
Sb Cu1 Cs 176.42(11) 5_655 5_656 ?
S2 Cu2 S3 112.50(19) 3 . ?
S2 Cu2 S1 130.82(19) 3 . ?
S3 Cu2 S1 108.44(17) . . ?
S2 Cu2 Cu1 98.56(13) 3 3_455 ?
S3 Cu2 Cu1 49.78(12) . 3_455 ?
S1 Cu2 Cu1 128.97(16) . 3_455 ?
S2 Cu2 Sb 95.49(15) 3 7 ?
S3 Cu2 Sb 107.42(13) . 7 ?
S1 Cu2 Sb 97.20(15) . 7 ?
Cu1 Cu2 Sb 61.12(8) 3_455 7 ?
S2 Cu2 Cs 81.72(13) 3 5_656 ?
S3 Cu2 Cs 88.70(12) . 5_656 ?
S1 Cu2 Cs 73.04(15) . 5_656 ?
Cu1 Cu2 Cs 135.51(10) 3_455 5_656 ?
Sb Cu2 Cs 163.33(8) 7 5_656 ?
S3 Sb S3 95.37(19) . 6 ?
S3 Sb S2 95.61(13) . . ?
S3 Sb S2 95.61(13) 6 . ?
S3 Sb Cu1 99.57(10) . 5_655 ?
S3 Sb Cu1 99.57(10) 6 5_655 ?
S2 Sb Cu1 157.36(16) . 5_655 ?
S3 Sb Cu2 153.81(11) . 4_545 ?
S3 Sb Cu2 98.57(10) 6 4_545 ?
S2 Sb Cu2 104.92(13) . 4_545 ?
Cu1 Sb Cu2 56.32(6) 5_655 4_545 ?
S3 Sb Cu2 98.57(10) . 7 ?
S3 Sb Cu2 153.81(11) 6 7 ?
S2 Sb Cu2 104.92(13) . 7 ?
Cu1 Sb Cu2 56.32(6) 5_655 7 ?
Cu2 Sb Cu2 60.79(9) 4_545 7 ?
S3 Sb Cs 57.73(10) . . ?
S3 Sb Cs 57.73(10) 6 . ?
S2 Sb Cs 60.83(14) . . ?
Cu1 Sb Cs 141.82(7) 5_655 . ?
Cu2 Sb Cs 147.60(5) 4_545 . ?
Cu2 Sb Cs 147.60(5) 7 . ?
S1 S1 Cu2 112.93(16) 5_655 6 ?
S1 S1 Cu2 112.94(16) 5_655 . ?
Cu2 S1 Cu2 122.8(3) 6 . ?
S1 S1 Cu1 106.9(4) 5_655 5_655 ?
Cu2 S1 Cu1 98.77(16) 6 5_655 ?
Cu2 S1 Cu1 98.77(16) . 5_655 ?
S1 S1 Cs 100.9(3) 5_655 5_656 ?
Cu2 S1 Cs 69.74(14) 6 5_656 ?
Cu2 S1 Cs 69.74(14) . 5_656 ?
Cu1 S1 Cs 152.2(2) 5_655 5_656 ?
Cu2 S2 Cu2 88.4(2) 3_445 8_455 ?
Cu2 S2 Sb 108.5(2) 3_445 . ?
Cu2 S2 Sb 108.5(2) 8_455 . ?
Cu2 S2 Cs 132.20(15) 3_445 . ?
Cu2 S2 Cs 132.20(15) 8_455 . ?
Sb S2 Cs 84.32(15) . . ?
Cu2 S2 Cs 145.71(19) 3_445 7_556 ?
Cu2 S2 Cs 63.37(8) 8_455 7_556 ?
Sb S2 Cs 99.18(10) . 7_556 ?
Cs S2 Cs 69.24(8) . 7_556 ?
Cu2 S2 Cs 63.37(8) 3_445 7_546 ?
Cu2 S2 Cs 145.71(19) 8_455 7_546 ?
Sb S2 Cs 99.18(10) . 7_546 ?
Cs S2 Cs 69.24(8) . 7_546 ?
Cs S2 Cs 132.25(16) 7_556 7_546 ?
Cu1 S3 Cu2 80.15(16) 3_455 . ?
Cu1 S3 Sb 100.96(16) 3_455 . ?
Cu2 S3 Sb 99.72(16) . . ?
Cu1 S3 Cs 144.28(17) 3_455 . ?
Cu2 S3 Cs 133.09(16) . . ?
Sb S3 Cs 87.30(11) . . ?
Cu1 S3 Cs 71.72(12) 3_455 7_556 ?
Cu2 S3 Cs 146.07(15) . 7_556 ?
Sb S3 Cs 103.85(11) . 7_556 ?
Cs S3 Cs 72.56(7) . 7_556 ?
Cu1 S3 Cs 135.06(15) 3_455 5_656 ?
Cu2 S3 Cs 58.16(10) . 5_656 ?
Sb S3 Cs 101.83(11) . 5_656 ?
Cs S3 Cs 74.97(8) . 5_656 ?
Cs S3 Cs 137.09(12) 7_556 5_656 ?

_refine_diff_density_max         2.440
_refine_diff_density_min         -2.120
_refine_diff_density_rms         0.455

