# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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 2064780'
loop_
_audit_author_name
_audit_author_address
Wu
;hebei university
China
;
_audit_update_record             
;
2021-07-03 deposited with the CCDC.	2021-07-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ag5 Cl2 P S4'
_chemical_formula_weight         769.46

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
P P 0.1023 0.0942 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           38
_space_group_name_H-M_alt        'A m m 2'
_space_group_name_Hall           'A 2 -2'

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

_cell_length_a                   7.44(3)
_cell_length_b                   11.17(4)
_cell_length_c                   6.30(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     524(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    531
_cell_measurement_theta_min      3.65
_cell_measurement_theta_max      26.49

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.877
_exptl_crystal_F_000             696
_exptl_transmission_factor_min   0.4940
_exptl_transmission_factor_max   0.7456
_exptl_crystal_size_max          0.148
_exptl_crystal_size_mid          0.124
_exptl_crystal_size_min          0.087
_exptl_absorpt_coefficient_mu    10.571
_shelx_estimated_absorpt_T_min   0.4940
_shelx_estimated_absorpt_T_max   0.7456
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            1330
_diffrn_reflns_av_unetI/netI     0.0487
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         2.737
_diffrn_reflns_theta_max         24.898
_diffrn_reflns_theta_full        24.898
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             491
_reflns_number_gt                427
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.837
_reflns_Friedel_fraction_max     0.996
_reflns_Friedel_fraction_full    0.996

_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1102P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   none
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.0019(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.07(19)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         491
_refine_ls_number_parameters     37
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0513
_refine_ls_wR_factor_ref         0.1697
_refine_ls_wR_factor_gt          0.1515
_refine_ls_goodness_of_fit_ref   1.179
_refine_ls_restrained_S_all      1.177
_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
Ag1 Ag 0.500000 0.500000 0.9009(7) 0.0504(14) Uani 1 4 d S T P . .
Ag2 Ag 1.2207(3) 0.1888(2) 0.8748(4) 0.0551(12) Uani 1 1 d . . . . .
S1 S 1.000000 0.3511(7) 0.7598(11) 0.0227(18) Uani 1 2 d S T P . .
P1 P 1.000000 0.500000 0.9568(15) 0.016(2) Uani 1 4 d S T P . .
S2 S 0.7735(10) 0.500000 1.1448(12) 0.0211(18) Uani 1 2 d S T P . .
Cl1 Cl 0.500000 0.6723(8) 0.6122(14) 0.035(2) Uani 1 2 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
Ag1 S2 2.551(11) . ?
Ag1 S2 2.551(11) 2_665 ?
Ag1 Cl1 2.649(11) 2_665 ?
Ag1 Cl1 2.649(11) . ?
Ag2 S1 2.551(9) . ?
Ag2 S2 2.560(9) 6_754 ?
Ag2 Cl1 2.568(9) 5_645 ?
Ag2 S1 2.964(10) 6_755 ?
Ag2 Ag2 3.284(13) 4_755 ?
S1 P1 2.075(11) . ?
P1 S2 2.061(11) 2_765 ?
P1 S2 2.061(11) . ?

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
S2 Ag1 S2 105.9(5) . 2_665 ?
S2 Ag1 Cl1 114.46(19) . 2_665 ?
S2 Ag1 Cl1 114.46(19) 2_665 2_665 ?
S2 Ag1 Cl1 114.46(19) . . ?
S2 Ag1 Cl1 114.46(19) 2_665 . ?
Cl1 Ag1 Cl1 93.2(5) 2_665 . ?
S1 Ag2 S2 115.8(3) . 6_754 ?
S1 Ag2 Cl1 137.5(3) . 5_645 ?
S2 Ag2 Cl1 104.9(3) 6_754 5_645 ?
S1 Ag2 S1 89.0(3) . 6_755 ?
S2 Ag2 S1 110.5(3) 6_754 6_755 ?
Cl1 Ag2 S1 87.7(3) 5_645 6_755 ?
S1 Ag2 Ag2 49.9(2) . 4_755 ?
S2 Ag2 Ag2 90.97(17) 6_754 4_755 ?
Cl1 Ag2 Ag2 144.0(2) 5_645 4_755 ?
S1 Ag2 Ag2 56.36(16) 6_755 4_755 ?
P1 S1 Ag2 113.5(3) . 4_755 ?
P1 S1 Ag2 113.5(3) . . ?
Ag2 S1 Ag2 80.2(4) 4_755 . ?
P1 S1 Ag2 127.6(3) . 6_754 ?
Ag2 S1 Ag2 76.7(2) 4_755 6_754 ?
Ag2 S1 Ag2 118.9(3) . 6_754 ?
P1 S1 Ag2 127.6(3) . 7_554 ?
Ag2 S1 Ag2 118.9(3) 4_755 7_554 ?
Ag2 S1 Ag2 76.7(2) . 7_554 ?
Ag2 S1 Ag2 67.3(3) 6_754 7_554 ?
S2 P1 S2 109.8(7) 2_765 . ?
S2 P1 S1 110.1(2) 2_765 2_765 ?
S2 P1 S1 110.1(2) . 2_765 ?
S2 P1 S1 110.1(2) 2_765 . ?
S2 P1 S1 110.1(2) . . ?
S1 P1 S1 106.5(6) 2_765 . ?
P1 S2 Ag1 107.8(5) . . ?
P1 S2 Ag2 108.2(3) . 8_755 ?
Ag1 S2 Ag2 110.8(2) . 8_755 ?
P1 S2 Ag2 108.2(3) . 6_755 ?
Ag1 S2 Ag2 110.8(2) . 6_755 ?
Ag2 S2 Ag2 111.0(4) 8_755 6_755 ?
Ag2 Cl1 Ag2 108.1(4) 5_454 8_754 ?
Ag2 Cl1 Ag1 116.9(3) 5_454 . ?
Ag2 Cl1 Ag1 116.9(3) 8_754 . ?

_refine_diff_density_max         1.532
_refine_diff_density_min         -1.939
_refine_diff_density_rms         0.447



