# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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 2058207'
loop_
_audit_author_name
_audit_author_address
Wu
;Hebei university
China
;
_audit_update_record             
;
2021-01-23 deposited with the CCDC.	2021-03-05 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            'Ag1.50 Cu1.50 P S4'
_chemical_formula_weight         416.33

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ag Ag -0.8971 1.1015 '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'
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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           31
_space_group_name_H-M_alt        'P m n 21'
_space_group_name_Hall           'P 2ac -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+1/2, -y, z+1/2'
'-x, y, z'
'x+1/2, -y, z+1/2'

_cell_length_a                   7.718(7)
_cell_length_b                   6.562(6)
_cell_length_c                   6.318(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     320.0(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    707
_cell_measurement_theta_min      4.08
_cell_measurement_theta_max      27.34

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.321
_exptl_crystal_F_000             386
_exptl_transmission_factor_min   0.1831
_exptl_transmission_factor_max   0.3111
_exptl_crystal_size_max          0.156
_exptl_crystal_size_mid          0.084
_exptl_crystal_size_min          0.081
_exptl_absorpt_coefficient_mu    10.906
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.1831
_exptl_absorpt_correction_T_max  0.3111
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(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            1791
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         3.104
_diffrn_reflns_theta_max         24.963
_diffrn_reflns_theta_full        24.963
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             579
_reflns_number_gt                545
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.822
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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)+(0.0101P)²+3.4212P] 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       0.0075(13)
_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   0.06(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         579
_refine_ls_number_parameters     45
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0375
_refine_ls_wR_factor_ref         0.0744
_refine_ls_wR_factor_gt          0.0729
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_restrained_S_all      1.099
_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 0.6475(3) 0.4070(4) 0.0509(7) Uani 0.8 2 d S T P . .
Cu1 Cu 0.500000 0.6475(3) 0.4070(4) 0.0509(7) Uani 0.2 2 d S T P . .
Ag2 Ag 0.76253(19) 1.1935(2) 0.4293(2) 0.0436(6) Uani 0.35 1 d . . P . .
Cu2 Cu 0.76253(19) 1.1935(2) 0.4293(2) 0.0436(6) Uani 0.65 1 d . . P . .
S2 S 0.7813(4) 0.8398(6) 0.3040(7) 0.0352(9) Uani 1 1 d . . . . .
S3 S 1.000000 0.7076(9) 0.7428(8) 0.0265(11) Uani 1 2 d S T P . .
S6 S 1.000000 0.3930(9) 0.3089(11) 0.0403(14) Uani 1 2 d S T P . .
P1 P 1.000000 0.6916(6) 0.4120(10) 0.0127(9) 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 S3 2.551(6) 2_664 ?
Ag1 S6 2.553(7) 2_665 ?
Ag1 S2 2.594(4) . ?
Ag1 S2 2.594(4) 3_655 ?
Ag2 S6 2.377(5) 1_565 ?
Ag2 S2 2.401(5) 2_675 ?
Ag2 S3 2.432(4) 2_674 ?
Ag2 S2 2.457(5) . ?
S2 P1 2.064(5) . ?
S3 P1 2.093(9) . ?
S6 P1 2.065(7) . ?

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
S3 Ag1 S6 108.0(2) 2_664 2_665 ?
S3 Ag1 S2 110.02(12) 2_664 . ?
S6 Ag1 S2 107.46(12) 2_665 . ?
S3 Ag1 S2 110.02(12) 2_664 3_655 ?
S6 Ag1 S2 107.46(12) 2_665 3_655 ?
S2 Ag1 S2 113.64(19) . 3_655 ?
S6 Ag2 S2 118.3(2) 1_565 2_675 ?
S6 Ag2 S3 109.90(19) 1_565 2_674 ?
S2 Ag2 S3 112.61(16) 2_675 2_674 ?
S6 Ag2 S2 111.81(18) 1_565 . ?
S2 Ag2 S2 103.89(13) 2_675 . ?
S3 Ag2 S2 98.34(18) 2_674 . ?
P1 S2 Ag2 113.5(3) . 2_674 ?
P1 S2 Ag2 112.8(2) . . ?
Ag2 S2 Ag2 113.29(16) 2_674 . ?
P1 S2 Ag1 111.9(2) . . ?
Ag2 S2 Ag1 94.88(15) 2_674 . ?
Ag2 S2 Ag1 109.22(15) . . ?
P1 S3 Ag2 119.82(14) . 4_575 ?
P1 S3 Ag2 119.82(14) . 2_675 ?
Ag2 S3 Ag2 112.8(2) 4_575 2_675 ?
P1 S3 Ag1 111.1(3) . 2_665 ?
Ag2 S3 Ag1 92.68(16) 4_575 2_665 ?
Ag2 S3 Ag1 92.68(16) 2_675 2_665 ?
P1 S6 Ag2 114.9(2) . 1_545 ?
P1 S6 Ag2 114.9(2) . 3_745 ?
Ag2 S6 Ag2 100.9(3) 1_545 3_745 ?
P1 S6 Ag1 114.4(3) . 2_664 ?
Ag2 S6 Ag1 105.13(19) 1_545 2_664 ?
Ag2 S6 Ag1 105.13(19) 3_745 2_664 ?
S2 P1 S2 109.7(3) . 3_755 ?
S2 P1 S6 110.0(3) . . ?
S2 P1 S6 110.0(3) 3_755 . ?
S2 P1 S3 107.8(2) . . ?
S2 P1 S3 107.8(2) 3_755 . ?
S6 P1 S3 111.3(4) . . ?


_refine_diff_density_max         1.009
_refine_diff_density_min         -1.043
_refine_diff_density_rms         0.201



####################################################################### 
# 
# 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_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2058209'
loop_
_audit_author_name
_audit_author_address
Wu
;Hebei university
China
;
_audit_update_record             
;
2021-01-23 deposited with the CCDC.	2021-03-05 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            'Ag3 P S4'
_chemical_formula_weight         482.82

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ag Ag -0.8971 1.1015 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           31
_space_group_name_H-M_alt        'P m n 21'
_space_group_name_Hall           'P 2ac -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+1/2, -y, z+1/2'
'-x, y, z'
'x+1/2, -y, z+1/2'

_cell_length_a                   7.6383(13)
_cell_length_b                   6.8528(11)
_cell_length_c                   6.4976(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     340.11(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    754
_cell_measurement_theta_min      3.99
_cell_measurement_theta_max      26.61

_exptl_crystal_description       blcok
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.715
_exptl_crystal_F_000             440
_exptl_transmission_factor_min   0.6145
_exptl_transmission_factor_max   0.7456
_exptl_crystal_size_max          0.137
_exptl_crystal_size_mid          0.114
_exptl_crystal_size_min          0.095
_exptl_absorpt_coefficient_mu    9.890
_shelx_estimated_absorpt_T_min   0.6145
_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      293(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            1917
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         2.973
_diffrn_reflns_theta_max         24.982
_diffrn_reflns_theta_full        24.982
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             650
_reflns_number_gt                609
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.826
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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)+1.7079P] 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_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   0.11(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         650
_refine_ls_number_parameters     45
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0260
_refine_ls_wR_factor_ref         0.0441
_refine_ls_wR_factor_gt          0.0430
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.098
_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 0.6452(2) 0.3811(2) 0.0497(5) Uani 1 2 d S T P . .
Ag2 Ag 0.77154(13) 1.20168(12) 0.43117(12) 0.0428(3) Uani 1 1 d . . . . .
S1 S 0.7809(3) 0.8416(4) 0.3091(4) 0.0225(6) Uani 1 1 d . . . . .
S2 S 1.000000 0.6922(6) 0.7205(6) 0.0269(9) Uani 1 2 d S T P . .
S3 S 1.000000 0.4210(5) 0.2782(6) 0.0211(8) Uani 1 2 d S T P . .
P1 P 1.000000 0.6953(4) 0.4049(7) 0.0103(7) 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 2.537(5) 2_664 ?
Ag1 S1 2.576(3) 3_655 ?
Ag1 S1 2.576(3) . ?
Ag1 S3 2.620(4) 2_665 ?
Ag2 S1 2.506(3) 2_675 ?
Ag2 S3 2.508(3) 1_565 ?
Ag2 S2 2.589(3) 2_674 ?
Ag2 S1 2.593(3) . ?
S1 P1 2.048(3) . ?
S2 P1 2.051(6) . ?
S3 P1 2.052(5) . ?

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 S1 113.68(7) 2_664 3_655 ?
S2 Ag1 S1 113.68(7) 2_664 . ?
S1 Ag1 S1 112.82(12) 3_655 . ?
S2 Ag1 S3 104.33(13) 2_664 2_665 ?
S1 Ag1 S3 105.62(7) 3_655 2_665 ?
S1 Ag1 S3 105.62(7) . 2_665 ?
S1 Ag2 S3 124.79(11) 2_675 1_565 ?
S1 Ag2 S2 115.04(10) 2_675 2_674 ?
S3 Ag2 S2 100.34(10) 1_565 2_674 ?
S1 Ag2 S1 101.04(7) 2_675 . ?
S3 Ag2 S1 115.45(10) 1_565 . ?
S2 Ag2 S1 97.34(12) 2_674 . ?
P1 S1 Ag2 111.74(16) . 2_674 ?
P1 S1 Ag1 111.69(13) . . ?
Ag2 S1 Ag1 89.02(9) 2_674 . ?
P1 S1 Ag2 113.31(15) . . ?
Ag2 S1 Ag2 114.08(10) 2_674 . ?
Ag1 S1 Ag2 114.76(10) . . ?
P1 S2 Ag1 114.9(2) . 2_665 ?
P1 S2 Ag2 121.71(10) . 4_575 ?
Ag1 S2 Ag2 92.21(11) 2_665 4_575 ?
P1 S2 Ag2 121.71(10) . 2_675 ?
Ag1 S2 Ag2 92.21(11) 2_665 2_675 ?
Ag2 S2 Ag2 106.46(15) 4_575 2_675 ?
P1 S3 Ag2 112.95(15) . 1_545 ?
P1 S3 Ag2 112.95(15) . 3_745 ?
Ag2 S3 Ag2 88.17(12) 1_545 3_745 ?
P1 S3 Ag1 123.6(2) . 2_664 ?
Ag2 S3 Ag1 106.66(11) 1_545 2_664 ?
Ag2 S3 Ag1 106.66(11) 3_745 2_664 ?
S1 P1 S1 109.6(2) . 3_755 ?
S1 P1 S2 107.99(16) . . ?
S1 P1 S2 107.99(16) 3_755 . ?
S1 P1 S3 109.07(17) . . ?
S1 P1 S3 109.07(17) 3_755 . ?
S2 P1 S3 113.0(2) . . ?


_refine_diff_density_max         0.938
_refine_diff_density_min         -1.034
_refine_diff_density_rms         0.148



####################################################################### 
# 
# 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_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2058208'
loop_
_audit_author_name
_audit_author_address
Wu
;Hebei university
China
;
_audit_update_record             
;
2021-01-23 deposited with the CCDC.	2021-03-05 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            'Cu3 P S4'
_chemical_formula_weight         349.83

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'
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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           31
_space_group_name_H-M_alt        'P m n 21'
_space_group_name_Hall           'P 2ac -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+1/2, -y, z+1/2'
'-x, y, z'
'x+1/2, -y, z+1/2'

_cell_length_a                   7.2789(16)
_cell_length_b                   6.3341(14)
_cell_length_c                   6.0828(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     280.45(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1333
_cell_measurement_theta_min      4.27
_cell_measurement_theta_max      27.40

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.143
_exptl_crystal_F_000             332
_exptl_transmission_factor_min   0.5103
_exptl_transmission_factor_max   0.7455
_exptl_crystal_size_max          0.179
_exptl_crystal_size_mid          0.147
_exptl_crystal_size_min          0.112
_exptl_absorpt_coefficient_mu    12.892
_shelx_estimated_absorpt_T_min   0.5103
_shelx_estimated_absorpt_T_max   0.7455
_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      293(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            1542
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_av_R_equivalents  0.0193
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         3.216
_diffrn_reflns_theta_max         24.966
_diffrn_reflns_theta_full        24.966
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             527
_reflns_number_gt                520
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.815
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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)] 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       0.0335(16)
_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   0.036(19)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         527
_refine_ls_number_parameters     45
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0147
_refine_ls_R_factor_gt           0.0144
_refine_ls_wR_factor_ref         0.0349
_refine_ls_wR_factor_gt          0.0347
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_restrained_S_all      0.953
_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
Cu1 Cu 0.500000 0.35265(11) 0.58397(16) 0.0181(3) Uani 1 2 d S T P . .
Cu2 Cu 0.24561(5) -0.17858(7) 0.57297(12) 0.0163(2) Uani 1 1 d . . . . .
S1 S 0.23320(13) 0.16833(16) 0.6968(3) 0.0087(3) Uani 1 1 d . . . . .
S2 S 0.000000 0.3177(3) 0.2447(3) 0.0086(4) Uani 1 2 d S T P . .
S3 S 0.000000 0.6281(3) 0.7040(3) 0.0087(4) Uani 1 2 d S T P . .
P1 P 0.000000 0.3231(2) 0.5853(4) 0.0057(3) 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
Cu1 S2 2.3059(19) 2_565 ?
Cu1 S3 2.314(2) 2_564 ?
Cu1 S1 2.3675(12) 3_655 ?
Cu1 S1 2.3675(12) . ?
Cu2 S1 2.294(2) 2_554 ?
Cu2 S2 2.3014(11) 2 ?
Cu2 S3 2.3089(11) 1_545 ?
Cu2 S1 2.3246(14) . ?
S1 P1 2.0740(18) . ?
S2 P1 2.072(4) . ?
S3 P1 2.063(3) . ?

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 Cu1 S3 112.07(7) 2_565 2_564 ?
S2 Cu1 S1 108.88(5) 2_565 3_655 ?
S3 Cu1 S1 108.39(5) 2_564 3_655 ?
S2 Cu1 S1 108.88(5) 2_565 . ?
S3 Cu1 S1 108.39(5) 2_564 . ?
S1 Cu1 S1 110.22(7) 3_655 . ?
S1 Cu2 S2 114.17(6) 2_554 2 ?
S1 Cu2 S3 114.29(6) 2_554 1_545 ?
S2 Cu2 S3 105.26(5) 2 1_545 ?
S1 Cu2 S1 107.40(5) 2_554 . ?
S2 Cu2 S1 104.24(6) 2 . ?
S3 Cu2 S1 111.06(6) 1_545 . ?
P1 S1 Cu2 111.57(10) . 2 ?
P1 S1 Cu2 111.88(9) . . ?
Cu2 S1 Cu2 110.32(6) 2 . ?
P1 S1 Cu1 110.10(8) . . ?
Cu2 S1 Cu1 102.71(6) 2 . ?
Cu2 S1 Cu1 109.90(5) . . ?
P1 S2 Cu2 117.40(6) . 4_454 ?
P1 S2 Cu2 117.40(6) . 2_554 ?
Cu2 S2 Cu2 107.14(7) 4_454 2_554 ?
P1 S2 Cu1 114.15(9) . 2_564 ?
Cu2 S2 Cu1 98.87(6) 4_454 2_564 ?
Cu2 S2 Cu1 98.87(6) 2_554 2_564 ?
P1 S3 Cu2 112.08(8) . 1_565 ?
P1 S3 Cu2 112.08(8) . 3_565 ?
Cu2 S3 Cu2 101.48(7) 1_565 3_565 ?
P1 S3 Cu1 113.51(11) . 2_565 ?
Cu2 S3 Cu1 108.47(6) 1_565 2_565 ?
Cu2 S3 Cu1 108.47(6) 3_565 2_565 ?
S3 P1 S2 111.43(13) . . ?
S3 P1 S1 109.16(10) . 3 ?
S2 P1 S1 108.61(10) . 3 ?
S3 P1 S1 109.16(10) . . ?
S2 P1 S1 108.61(10) . . ?
S1 P1 S1 109.86(11) 3 . ?


_refine_diff_density_max         0.342
_refine_diff_density_min         -0.289
_refine_diff_density_rms         0.092



