# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# 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_nalasise
_database_code_depnum_ccdc_archive 'CCDC 2368926'
loop_
_audit_author_name
_audit_author_address
'Hongshan Wang'
;UCAS
China
;
_audit_update_record             
;
2024-07-08 deposited with the CCDC.	2024-08-14 downloaded from the CCDC.
;
_audit_creation_date             2023-07-19
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6392)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'La Na Se4 Si'
_chemical_formula_sum            'La Na Se4 Si'
_chemical_formula_weight         505.83
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.8134(13)
_cell_length_b                   10.9219(15)
_cell_length_c                   7.0956(8)
_cell_angle_alpha                90
_cell_angle_beta                 103.395(5)
_cell_angle_gamma                90
_cell_volume                     739.82(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    994
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.462
_cell_measurement_theta_min      3.731
_shelx_estimated_absorpt_T_max   0.124
_shelx_estimated_absorpt_T_min   0.098
_exptl_absorpt_coefficient_mu    25.555
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.3908
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1353 before and 0.0676 after correction. The Ratio of minimum to maximum transmission is 0.5241. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    4.541
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0792
_diffrn_reflns_av_unetI/netI     0.0726
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5449
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.491
_diffrn_reflns_theta_min         3.492
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1400
_reflns_number_total             1668
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.212
_refine_diff_density_min         -1.445
_refine_diff_density_rms         0.310
_refine_ls_extinction_coef       0.0020(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     65
_refine_ls_number_reflns         1668
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0404
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0123P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0743
_refine_ls_wR_factor_ref         0.0780
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     ?
_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
Na1 Na 0.5835(7) 0.2016(6) 0.7500(8) 0.075(2) Uani 1 1 d . . . . .
La1 La 0.14061(6) 0.39432(5) -0.23229(7) 0.01453(17) Uani 1 1 d . . . . .
Si1 Si 0.2302(3) 0.4558(2) 0.2921(3) 0.0139(5) Uani 1 1 d . . . . .
Se1 Se 0.33725(10) 0.30848(8) 0.49671(12) 0.0173(2) Uani 1 1 d . . . . .
Se2 Se 0.16957(10) 0.60335(8) 0.48054(13) 0.0170(2) Uani 1 1 d . . . . .
Se3 Se 0.35711(10) 0.52388(9) 0.09072(13) 0.0198(2) Uani 1 1 d . . . . .
Se4 Se 0.02641(10) 0.36321(8) 0.13683(12) 0.0145(2) 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
Na1 Na1 3.702(4) 4_566 ?
Na1 Na1 3.702(4) 4_565 ?
Na1 Se1 3.298(7) 4_566 ?
Na1 Se1 2.902(5) . ?
Na1 Se2 2.921(5) 2_646 ?
Na1 Se3 3.210(6) 3_666 ?
Na1 Se3 3.256(6) 2_645 ?
Na1 Se3 3.334(7) 4_566 ?
La1 Se1 3.1654(11) 1_554 ?
La1 Se1 3.1332(11) 4_565 ?
La1 Se2 3.1166(11) 1_554 ?
La1 Se2 3.1440(11) 3_565 ?
La1 Se3 3.0843(11) . ?
La1 Se4 3.0899(10) 4_565 ?
La1 Se4 3.0969(11) . ?
La1 Se4 3.2670(11) 3_565 ?
Si1 Se1 2.257(3) . ?
Si1 Se2 2.260(3) . ?
Si1 Se3 2.229(3) . ?
Si1 Se4 2.284(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
Na1 Na1 Na1 146.8(4) 4_566 4_565 ?
Se1 Na1 Na1 48.57(8) 4_566 4_566 ?
Se1 Na1 Na1 58.42(17) . 4_565 ?
Se1 Na1 Na1 107.08(17) . 4_566 ?
Se1 Na1 Na1 132.90(10) 4_566 4_565 ?
Se1 Na1 Se1 74.61(15) . 4_566 ?
Se1 Na1 Se2 177.1(2) . 2_646 ?
Se1 Na1 Se3 84.22(14) . 3_666 ?
Se1 Na1 Se3 92.66(14) . 2_645 ?
Se1 Na1 Se3 72.13(14) . 4_566 ?
Se1 Na1 Se3 69.06(15) 4_566 4_566 ?
Se2 Na1 Na1 123.23(13) 2_646 4_565 ?
Se2 Na1 Na1 70.24(14) 2_646 4_566 ?
Se2 Na1 Se1 103.84(18) 2_646 4_566 ?
Se2 Na1 Se3 109.72(19) 2_646 4_566 ?
Se2 Na1 Se3 93.29(16) 2_646 3_666 ?
Se2 Na1 Se3 90.18(15) 2_646 2_645 ?
Se3 Na1 Na1 54.48(11) 2_645 4_565 ?
Se3 Na1 Na1 55.67(17) 3_666 4_566 ?
Se3 Na1 Na1 91.95(14) 4_566 4_565 ?
Se3 Na1 Na1 157.2(2) 2_645 4_566 ?
Se3 Na1 Na1 112.8(2) 4_566 4_566 ?
Se3 Na1 Na1 91.7(3) 3_666 4_565 ?
Se3 Na1 Se1 86.55(14) 3_666 4_566 ?
Se3 Na1 Se1 130.8(2) 2_645 4_566 ?
Se3 Na1 Se3 149.5(2) 3_666 4_566 ?
Se3 Na1 Se3 61.83(11) 2_645 4_566 ?
Se3 Na1 Se3 140.3(3) 3_666 2_645 ?
Se1 La1 Se1 73.55(2) 4_565 1_554 ?
Se1 La1 Se2 134.13(3) 4_565 3_565 ?
Se1 La1 Se4 138.06(3) 4_565 3_565 ?
Se1 La1 Se4 140.51(3) 1_554 3_565 ?
Se2 La1 Se1 108.02(3) 3_565 1_554 ?
Se2 La1 Se1 135.92(3) 1_554 4_565 ?
Se2 La1 Se1 70.06(3) 1_554 1_554 ?
Se2 La1 Se2 81.42(3) 1_554 3_565 ?
Se2 La1 Se4 70.60(3) 1_554 3_565 ?
Se2 La1 Se4 69.05(3) 3_565 3_565 ?
Se3 La1 Se1 72.75(3) . 4_565 ?
Se3 La1 Se1 100.10(3) . 1_554 ?
Se3 La1 Se2 145.43(3) . 3_565 ?
Se3 La1 Se2 89.90(3) . 1_554 ?
Se3 La1 Se4 141.30(3) . 4_565 ?
Se3 La1 Se4 76.49(3) . 3_565 ?
Se3 La1 Se4 75.16(3) . . ?
Se4 La1 Se1 69.47(3) 4_565 4_565 ?
Se4 La1 Se1 77.52(3) . 4_565 ?
Se4 La1 Se1 150.72(3) . 1_554 ?
Se4 La1 Se1 77.15(3) 4_565 1_554 ?
Se4 La1 Se2 66.57(3) 4_565 3_565 ?
Se4 La1 Se2 137.64(3) . 1_554 ?
Se4 La1 Se2 88.95(3) . 3_565 ?
Se4 La1 Se2 123.50(3) 4_565 1_554 ?
Se4 La1 Se4 67.44(3) . 3_565 ?
Se4 La1 Se4 88.69(3) 4_565 . ?
Se4 La1 Se4 129.48(2) 4_565 3_565 ?
Se1 Si1 Se2 105.95(10) . . ?
Se1 Si1 Se4 102.68(10) . . ?
Se2 Si1 Se4 106.25(11) . . ?
Se3 Si1 Se1 113.86(12) . . ?
Se3 Si1 Se2 113.85(11) . . ?
Se3 Si1 Se4 113.29(10) . . ?
Na1 Se1 Na1 73.01(18) . 4_565 ?
Na1 Se1 La1 106.28(13) . 1_556 ?
Na1 Se1 La1 111.18(14) . 4_566 ?
La1 Se1 Na1 163.16(11) 1_556 4_565 ?
La1 Se1 Na1 98.06(9) 4_566 4_565 ?
La1 Se1 La1 97.79(3) 4_566 1_556 ?
Si1 Se1 Na1 151.87(17) . . ?
Si1 Se1 Na1 88.35(13) . 4_565 ?
Si1 Se1 La1 91.81(7) . 4_566 ?
Si1 Se1 La1 85.49(7) . 1_556 ?
Na1 Se2 La1 155.85(15) 2_656 3_565 ?
Na1 Se2 La1 91.64(12) 2_656 1_556 ?
La1 Se2 La1 98.58(3) 1_556 3_565 ?
Si1 Se2 Na1 110.91(17) . 2_656 ?
Si1 Se2 La1 86.62(7) . 1_556 ?
Si1 Se2 La1 91.60(7) . 3_565 ?
Na1 Se3 Na1 118.17(11) 2_655 4_565 ?
Na1 Se3 Na1 121.22(7) 3_666 4_565 ?
Na1 Se3 Na1 69.85(7) 3_666 2_655 ?
La1 Se3 Na1 136.70(9) . 3_666 ?
La1 Se3 Na1 86.13(9) . 2_655 ?
La1 Se3 Na1 101.73(9) . 4_565 ?
Si1 Se3 Na1 153.80(15) . 2_655 ?
Si1 Se3 Na1 87.92(13) . 4_565 ?
Si1 Se3 Na1 99.71(15) . 3_666 ?
Si1 Se3 La1 86.13(7) . . ?
La1 Se4 La1 147.14(3) 4_566 3_565 ?
La1 Se4 La1 112.56(3) . 3_565 ?
La1 Se4 La1 100.19(3) 4_566 . ?
Si1 Se4 La1 88.07(7) . 3_565 ?
Si1 Se4 La1 92.41(7) . 4_566 ?
Si1 Se4 La1 84.91(7) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_aglasis4
_database_code_depnum_ccdc_archive 'CCDC 2368929'
loop_
_audit_author_name
_audit_author_address
'Hongshan Wang'
;UCAS
China
;
_audit_update_record             
;
2024-07-08 deposited with the CCDC.	2024-08-14 downloaded from the CCDC.
;
_audit_creation_date             2023-07-19
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6392)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Ag La S4 Si'
_chemical_formula_sum            'Ag La S4 Si'
_chemical_formula_weight         403.11
_chemical_melting_point          ?
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'
La La -0.2871 2.4523 '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'
Si Si 0.0817 0.0704 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.9451(8)
_cell_length_b                   10.5565(9)
_cell_length_c                   6.9470(6)
_cell_angle_alpha                90
_cell_angle_beta                 105.392(3)
_cell_angle_gamma                90
_cell_volume                     632.47(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2802
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      27.454
_cell_measurement_theta_min      3.050
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    11.130
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5864
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1489 before and 0.0635 after correction. The Ratio of minimum to maximum transmission is 0.7865. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    4.233
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0721
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            11633
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.492
_diffrn_reflns_theta_min         2.362
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1220
_reflns_number_total             1450
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.456
_refine_diff_density_min         -1.407
_refine_diff_density_rms         0.232
_refine_ls_extinction_coef       0.0027(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     65
_refine_ls_number_reflns         1450
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0310
_refine_ls_restrained_S_all      1.118
_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)+(0.0374P)²+0.1936P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0750
_refine_ls_wR_factor_ref         0.0774
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     ?
_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
Ag1 Ag 0.11218(7) 0.24577(7) -0.07196(11) 0.0427(2) Uani 1 1 d . . . . .
La1 La 0.34840(4) 0.60392(4) 0.71811(5) 0.01731(15) Uani 1 1 d . . . . .
Si1 Si 0.2573(2) 0.54986(17) 0.1903(3) 0.0167(4) Uani 1 1 d . . . . .
S1 S 0.46859(18) 0.63660(16) 0.3557(2) 0.0177(3) Uani 1 1 d . . . . .
S2 S 0.12606(19) 0.48796(17) 0.3796(2) 0.0203(4) Uani 1 1 d . . . . .
S3 S 0.14739(18) 0.69411(16) -0.0111(2) 0.0179(3) Uani 1 1 d . . . . .
S4 S 0.32364(19) 0.40602(15) 0.0153(2) 0.0186(3) 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
Ag1 S2 2.4978(19) 4_565 ?
Ag1 S3 2.6149(17) 3_565 ?
Ag1 S4 2.4897(17) . ?
La1 S1 3.1361(17) 3_666 ?
La1 S1 3.0045(17) 4_576 ?
La1 S1 3.0084(16) . ?
La1 S2 2.9158(17) . ?
La1 S3 3.0779(16) 1_556 ?
La1 S3 2.9655(16) 4_576 ?
La1 S4 3.0270(17) 3_666 ?
La1 S4 2.9866(17) 1_556 ?
Si1 S1 2.140(2) . ?
Si1 S2 2.086(2) . ?
Si1 S3 2.124(2) . ?
Si1 S4 2.126(2) . ?

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 S3 110.38(6) 4_565 3_565 ?
S4 Ag1 S2 129.96(6) . 4_565 ?
S4 Ag1 S3 116.30(6) . 3_565 ?
S1 La1 S1 89.11(4) 4_576 . ?
S1 La1 S1 129.190(17) 4_576 3_666 ?
S1 La1 S1 68.78(5) . 3_666 ?
S1 La1 S3 150.75(5) . 1_556 ?
S1 La1 S3 75.01(4) 4_576 1_556 ?
S1 La1 S4 68.29(4) 4_576 3_666 ?
S1 La1 S4 90.71(4) . 3_666 ?
S2 La1 S1 78.59(5) . 3_666 ?
S2 La1 S1 72.06(4) . . ?
S2 La1 S1 138.52(5) . 4_576 ?
S2 La1 S3 71.47(5) . 4_576 ?
S2 La1 S3 103.81(5) . 1_556 ?
S2 La1 S4 95.97(5) . 1_556 ?
S2 La1 S4 145.26(5) . 3_666 ?
S3 La1 S1 139.70(4) 4_576 3_666 ?
S3 La1 S1 68.29(4) 4_576 4_576 ?
S3 La1 S1 139.93(4) 1_556 3_666 ?
S3 La1 S1 76.62(4) 4_576 . ?
S3 La1 S3 74.72(3) 4_576 1_556 ?
S3 La1 S4 136.76(5) 4_576 1_556 ?
S3 La1 S4 134.79(5) 4_576 3_666 ?
S4 La1 S1 140.11(5) 1_556 . ?
S4 La1 S1 66.97(4) 3_666 3_666 ?
S4 La1 S1 71.60(4) 1_556 3_666 ?
S4 La1 S1 120.25(4) 1_556 4_576 ?
S4 La1 S3 68.36(4) 1_556 1_556 ?
S4 La1 S3 105.39(4) 3_666 1_556 ?
S4 La1 S4 77.90(5) 1_556 3_666 ?
S2 Si1 S1 111.11(10) . . ?
S2 Si1 S3 113.60(10) . . ?
S2 Si1 S4 115.21(11) . . ?
S3 Si1 S1 103.61(10) . . ?
S3 Si1 S4 106.62(10) . . ?
S4 Si1 S1 105.76(10) . . ?
La1 S1 La1 101.16(5) 4_575 . ?
La1 S1 La1 147.60(6) 4_575 3_666 ?
La1 S1 La1 111.22(5) . 3_666 ?
Si1 S1 La1 89.48(7) . 3_666 ?
Si1 S1 La1 91.65(7) . 4_575 ?
Si1 S1 La1 86.52(7) . . ?
Ag1 S2 La1 110.71(6) 4_566 . ?
Si1 S2 Ag1 116.79(9) . 4_566 ?
Si1 S2 La1 89.97(7) . . ?
Ag1 S3 La1 155.08(6) 3_565 1_554 ?
Ag1 S3 La1 98.88(5) 3_565 4_575 ?
La1 S3 La1 100.44(5) 4_575 1_554 ?
Si1 S3 Ag1 108.14(8) . 3_565 ?
Si1 S3 La1 86.42(7) . 1_554 ?
Si1 S3 La1 93.05(7) . 4_575 ?
Ag1 S4 La1 119.86(6) . 1_554 ?
Ag1 S4 La1 132.51(7) . 3_666 ?
La1 S4 La1 102.09(5) 1_554 3_666 ?
Si1 S4 Ag1 108.37(8) . . ?
Si1 S4 La1 88.79(7) . 1_554 ?
Si1 S4 La1 92.72(7) . 3_666 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_shou
_database_code_depnum_ccdc_archive 'CCDC 2368928'
loop_
_audit_author_name
_audit_author_address
'Hongshan Wang'
;UCAS
China
;
_audit_update_record             
;
2024-07-08 deposited with the CCDC.	2024-08-14 downloaded from the CCDC.
;
_audit_creation_date             2023-09-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'La Na S4 Si'
_chemical_formula_sum            'La Na S4 Si'
_chemical_formula_weight         318.23
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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'
Si Si 0.0817 0.0704 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.314(4)
_cell_length_b                   10.470(4)
_cell_length_c                   6.868(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.864(16)
_cell_angle_gamma                90
_cell_volume                     652.9(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4247
_cell_measurement_temperature    221(2)
_cell_measurement_theta_max      27.456
_cell_measurement_theta_min      2.970
_shelx_estimated_absorpt_T_max   0.329
_shelx_estimated_absorpt_T_min   0.179
_exptl_absorpt_coefficient_mu    7.936
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6176
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1666 before and 0.0698 after correction. The Ratio of minimum to maximum transmission is 0.8283. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.237
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0737
_diffrn_reflns_av_unetI/netI     0.0441
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            9394
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.490
_diffrn_reflns_theta_min         2.243
_diffrn_ambient_temperature      221.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1336
_reflns_number_total             1491
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.971
_refine_diff_density_min         -0.746
_refine_diff_density_rms         0.213
_refine_ls_extinction_coef       0.0021(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     65
_refine_ls_number_reflns         1491
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0272
_refine_ls_restrained_S_all      1.070
_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)+(0.0192P)²+0.2735P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0581
_refine_ls_wR_factor_ref         0.0607
_refine_special_details          ?
_olex2_refinement_description    
;
;
_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
Na1 Na 0.4116(3) 0.2070(3) 0.2602(4) 0.0529(8) Uani 1 1 d . . . . .
La1 La 0.85786(3) 0.39464(2) 1.23168(4) 0.01332(12) Uani 1 1 d . . . . .
Si1 Si 0.76609(14) 0.45645(12) 0.70599(18) 0.0129(3) Uani 1 1 d . . . . .
S1 S 0.82759(13) 0.60080(10) 0.52410(17) 0.0153(2) Uani 1 1 d . . . . .
S2 S 0.65989(13) 0.31148(11) 0.51036(16) 0.0156(2) Uani 1 1 d . . . . .
S3 S 0.64587(14) 0.52448(11) 0.90685(17) 0.0178(3) Uani 1 1 d . . . . .
S4 S 0.96711(13) 0.36538(10) 0.85737(16) 0.0131(2) 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
Na1 Na1 3.550(2) 4_565 ?
Na1 Na1 3.550(2) 4_566 ?
Na1 La1 4.130(3) 2_646 ?
Na1 S1 2.841(3) 2_645 ?
Na1 S2 3.178(4) 4_565 ?
Na1 S2 2.780(3) . ?
Na1 S3 3.039(3) 3_666 ?
Na1 S3 3.116(3) 2_646 ?
Na1 S3 3.267(4) 4_565 ?
La1 S1 3.0041(14) 1_556 ?
La1 S1 3.0348(17) 3_767 ?
La1 S2 3.0199(14) 4_566 ?
La1 S2 3.0647(15) 1_556 ?
La1 S3 2.9601(14) . ?
La1 S4 2.9837(15) . ?
La1 S4 2.9668(15) 4_566 ?
La1 S4 3.1288(15) 3_767 ?
Si1 S1 2.1194(17) . ?
Si1 S2 2.1203(17) . ?
Si1 S3 2.0861(18) . ?
Si1 S4 2.1515(18) . ?

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
Na1 Na1 Na1 150.61(19) 4_565 4_566 ?
Na1 Na1 La1 110.17(8) 4_565 2_646 ?
Na1 Na1 La1 93.27(7) 4_566 2_646 ?
S1 Na1 Na1 126.53(7) 2_645 4_566 ?
S1 Na1 Na1 66.63(7) 2_645 4_565 ?
S1 Na1 La1 46.67(5) 2_645 2_646 ?
S1 Na1 S2 99.12(9) 2_645 4_565 ?
S1 Na1 S3 91.60(8) 2_645 2_646 ?
S1 Na1 S3 106.81(10) 2_645 4_565 ?
S1 Na1 S3 93.29(9) 2_645 3_666 ?
S2 Na1 Na1 58.78(9) . 4_566 ?
S2 Na1 Na1 108.59(9) . 4_565 ?
S2 Na1 Na1 133.99(5) 4_565 4_566 ?
S2 Na1 Na1 48.42(5) 4_565 4_565 ?
S2 Na1 La1 136.69(9) . 2_646 ?
S2 Na1 La1 118.45(9) 4_565 2_646 ?
S2 Na1 S1 174.68(13) . 2_645 ?
S2 Na1 S2 75.65(8) . 4_565 ?
S2 Na1 S3 85.50(8) . 3_666 ?
S2 Na1 S3 66.72(8) 4_565 4_565 ?
S2 Na1 S3 72.22(8) . 4_565 ?
S2 Na1 S3 92.47(8) . 2_646 ?
S3 Na1 Na1 91.94(8) 4_565 4_566 ?
S3 Na1 Na1 95.32(13) 3_666 4_566 ?
S3 Na1 Na1 53.76(6) 2_646 4_566 ?
S3 Na1 Na1 55.80(8) 3_666 4_565 ?
S3 Na1 Na1 154.46(13) 2_646 4_565 ?
S3 Na1 Na1 110.03(10) 4_565 4_565 ?
S3 Na1 La1 76.97(7) 4_565 2_646 ?
S3 Na1 La1 45.61(4) 2_646 2_646 ?
S3 Na1 La1 132.95(9) 3_666 2_646 ?
S3 Na1 S2 86.59(8) 3_666 4_565 ?
S3 Na1 S2 128.56(12) 2_646 4_565 ?
S3 Na1 S3 148.45(10) 3_666 4_565 ?
S3 Na1 S3 62.02(7) 2_646 4_565 ?
S3 Na1 S3 143.12(13) 3_666 2_646 ?
S1 La1 Na1 43.47(4) 1_556 2_656 ?
S1 La1 Na1 119.65(5) 3_767 2_656 ?
S1 La1 S1 80.91(4) 1_556 3_767 ?
S1 La1 S2 107.47(4) 3_767 1_556 ?
S1 La1 S2 135.43(4) 1_556 4_566 ?
S1 La1 S2 68.14(4) 1_556 1_556 ?
S1 La1 S4 67.33(4) 3_767 3_767 ?
S1 La1 S4 71.59(4) 1_556 3_767 ?
S2 La1 Na1 105.55(6) 4_566 2_656 ?
S2 La1 Na1 76.40(6) 1_556 2_656 ?
S2 La1 S1 134.07(3) 4_566 3_767 ?
S2 La1 S2 74.13(3) 4_566 1_556 ?
S2 La1 S4 139.67(3) 1_556 3_767 ?
S2 La1 S4 139.63(4) 4_566 3_767 ?
S3 La1 Na1 48.79(4) . 2_656 ?
S3 La1 S1 91.59(4) . 1_556 ?
S3 La1 S1 144.01(4) . 3_767 ?
S3 La1 S2 102.01(4) . 1_556 ?
S3 La1 S2 73.67(4) . 4_566 ?
S3 La1 S4 72.30(4) . . ?
S3 La1 S4 140.24(3) . 4_566 ?
S3 La1 S4 76.88(4) . 3_767 ?
S4 La1 Na1 153.23(5) 4_566 2_656 ?
S4 La1 Na1 114.69(5) . 2_656 ?
S4 La1 Na1 73.21(6) 3_767 2_656 ?
S4 La1 S1 138.64(3) . 1_556 ?
S4 La1 S1 68.11(3) 4_566 3_767 ?
S4 La1 S1 122.82(4) 4_566 1_556 ?
S4 La1 S1 90.31(4) . 3_767 ?
S4 La1 S2 151.27(3) . 1_556 ?
S4 La1 S2 67.79(4) 4_566 4_566 ?
S4 La1 S2 77.30(4) . 4_566 ?
S4 La1 S2 76.86(4) 4_566 1_556 ?
S4 La1 S4 129.35(3) 4_566 3_767 ?
S4 La1 S4 67.76(4) . 3_767 ?
S4 La1 S4 89.76(3) 4_566 . ?
S1 Si1 S2 106.63(7) . . ?
S1 Si1 S4 106.30(8) . . ?
S2 Si1 S4 102.82(7) . . ?
S3 Si1 S1 113.67(8) . . ?
S3 Si1 S2 114.85(8) . . ?
S3 Si1 S4 111.67(7) . . ?
Na1 S1 La1 89.86(7) 2_655 1_554 ?
Na1 S1 La1 152.40(8) 2_655 3_767 ?
La1 S1 La1 99.09(4) 1_554 3_767 ?
Si1 S1 Na1 114.26(10) . 2_655 ?
Si1 S1 La1 87.68(6) . 1_554 ?
Si1 S1 La1 92.28(6) . 3_767 ?
Na1 S2 Na1 72.80(9) . 4_566 ?
Na1 S2 La1 105.03(8) . 1_554 ?
Na1 S2 La1 111.13(8) . 4_565 ?
La1 S2 Na1 96.94(6) 4_565 4_566 ?
La1 S2 Na1 165.00(6) 1_554 4_566 ?
La1 S2 La1 97.62(4) 4_565 1_554 ?
Si1 S2 Na1 151.62(10) . . ?
Si1 S2 Na1 89.67(8) . 4_566 ?
Si1 S2 La1 92.65(6) . 4_565 ?
Si1 S2 La1 86.09(6) . 1_554 ?
Na1 S3 Na1 121.38(5) 3_666 4_566 ?
Na1 S3 Na1 117.98(7) 2_656 4_566 ?
Na1 S3 Na1 70.44(5) 3_666 2_656 ?
La1 S3 Na1 100.33(6) . 4_566 ?
La1 S3 Na1 137.84(6) . 3_666 ?
La1 S3 Na1 85.60(6) . 2_656 ?
Si1 S3 Na1 154.12(9) . 2_656 ?
Si1 S3 Na1 87.87(8) . 4_566 ?
Si1 S3 Na1 98.13(8) . 3_666 ?
Si1 S3 La1 88.59(6) . . ?
La1 S4 La1 147.14(4) 4_565 3_767 ?
La1 S4 La1 112.24(4) . 3_767 ?
La1 S4 La1 100.62(4) 4_565 . ?
Si1 S4 La1 89.13(6) . 3_767 ?
Si1 S4 La1 93.49(6) . 4_565 ?
Si1 S4 La1 86.78(6) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_agysis4-3
_database_code_depnum_ccdc_archive 'CCDC 2368927'
loop_
_audit_author_name
_audit_author_address
'Hongshan Wang'
;UCAS
China
;
_audit_update_record             
;
2024-07-08 deposited with the CCDC.	2024-08-14 downloaded from the CCDC.
;
_audit_creation_date             2023-07-19
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6392)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Ag S4 Si Y'
_chemical_formula_sum            'Ag S4 Si Y'
_chemical_formula_weight         353.11
_chemical_melting_point          ?
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.9439(19)
_cell_length_b                   10.452(2)
_cell_length_c                   6.5622(13)
_cell_angle_alpha                90
_cell_angle_beta                 106.507(7)
_cell_angle_gamma                90
_cell_volume                     588.2(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1448
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      26.457
_cell_measurement_theta_min      3.899
_shelx_estimated_absorpt_T_max   0.234
_shelx_estimated_absorpt_T_min   0.178
_exptl_absorpt_coefficient_mu    14.620
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4478
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1231 before and 0.0692 after correction. The Ratio of minimum to maximum transmission is 0.6006. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    3.988
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0988
_diffrn_reflns_av_unetI/netI     0.0704
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            7287
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.537
_diffrn_reflns_theta_min         2.375
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                980
_reflns_number_total             1338
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.685
_refine_diff_density_min         -0.971
_refine_diff_density_rms         0.295
_refine_ls_extinction_coef       0.0077(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     65
_refine_ls_number_reflns         1338
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0480
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0658P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1176
_refine_ls_wR_factor_ref         0.1276
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     ?
_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
Ag1 Ag 0.11337(12) 0.74848(8) -0.06669(16) 0.0414(3) Uani 1 1 d . . . . .
Y1 Y 0.35319(12) 0.38754(8) 0.72331(14) 0.0206(3) Uani 1 1 d . . . . .
Si1 Si 0.2644(3) 0.4484(2) 0.1985(4) 0.0189(6) Uani 1 1 d . . . . .
S1 S 0.4736(3) 0.3578(2) 0.3748(4) 0.0208(6) Uani 1 1 d . . . . .
S2 S 0.1522(3) 0.3035(2) -0.0187(4) 0.0213(6) Uani 1 1 d . . . . .
S3 S 0.3308(3) 0.5886(2) 0.0066(4) 0.0202(5) Uani 1 1 d . . . . .
S4 S 0.1385(3) 0.5137(2) 0.4000(4) 0.0226(6) 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
Ag1 Ag1 3.2813(6) 4_575 ?
Ag1 Ag1 3.2813(7) 4_576 ?
Ag1 S2 2.647(3) 3_565 ?
Ag1 S3 2.505(3) . ?
Ag1 S4 2.511(3) 4_575 ?
Y1 Si1 3.368(3) . ?
Y1 S1 3.235(3) 3_666 ?
Y1 S1 2.808(2) . ?
Y1 S1 2.849(3) 4_566 ?
Y1 S2 2.932(3) 1_556 ?
Y1 S2 2.850(3) 4_566 ?
Y1 S3 2.850(2) 1_556 ?
Y1 S3 2.889(3) 3_666 ?
Si1 S1 2.123(4) . ?
Si1 S2 2.126(4) . ?
Si1 S3 2.124(3) . ?
Si1 S4 2.081(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
Ag1 Ag1 Ag1 178.89(6) 4_575 4_576 ?
S2 Ag1 Ag1 62.31(6) 3_565 4_576 ?
S2 Ag1 Ag1 117.95(6) 3_565 4_575 ?
S3 Ag1 Ag1 88.73(6) . 4_575 ?
S3 Ag1 Ag1 92.01(6) . 4_576 ?
S3 Ag1 S2 121.12(8) . 3_565 ?
S3 Ag1 S4 126.39(9) . 4_575 ?
S4 Ag1 Ag1 95.90(7) 4_575 4_576 ?
S4 Ag1 Ag1 82.99(6) 4_575 4_575 ?
S4 Ag1 S2 109.24(9) 4_575 3_565 ?
S1 Y1 Si1 38.89(7) . . ?
S1 Y1 Si1 68.17(6) 3_666 . ?
S1 Y1 Si1 118.88(7) 4_566 . ?
S1 Y1 S1 89.44(6) . 4_566 ?
S1 Y1 S1 130.93(4) 4_566 3_666 ?
S1 Y1 S1 67.22(7) . 3_666 ?
S1 Y1 S2 76.22(7) 4_566 1_556 ?
S1 Y1 S2 151.26(8) . 1_556 ?
S1 Y1 S2 78.21(7) . 4_566 ?
S1 Y1 S2 71.32(8) 4_566 4_566 ?
S1 Y1 S3 69.92(7) 4_566 3_666 ?
S1 Y1 S3 88.54(8) . 3_666 ?
S1 Y1 S3 136.64(7) . 1_556 ?
S1 Y1 S3 121.71(7) 4_566 1_556 ?
S2 Y1 Si1 129.93(8) 1_556 . ?
S2 Y1 Si1 68.55(7) 4_566 . ?
S2 Y1 S1 136.68(7) 4_566 3_666 ?
S2 Y1 S1 140.19(7) 1_556 3_666 ?
S2 Y1 S2 73.66(6) 4_566 1_556 ?
S2 Y1 S3 136.90(8) 4_566 1_556 ?
S2 Y1 S3 139.01(8) 4_566 3_666 ?
S3 Y1 Si1 121.10(7) 3_666 . ?
S3 Y1 Si1 119.19(7) 1_556 . ?
S3 Y1 S1 67.09(7) 3_666 3_666 ?
S3 Y1 S1 69.49(6) 1_556 3_666 ?
S3 Y1 S2 108.97(7) 3_666 1_556 ?
S3 Y1 S2 71.10(7) 1_556 1_556 ?
S3 Y1 S3 76.94(8) 1_556 3_666 ?
S1 Si1 Y1 56.14(8) . . ?
S1 Si1 S2 102.86(14) . . ?
S1 Si1 S3 106.23(16) . . ?
S2 Si1 Y1 118.70(11) . . ?
S3 Si1 Y1 135.42(13) . . ?
S3 Si1 S2 104.62(14) . . ?
S4 Si1 Y1 54.89(9) . . ?
S4 Si1 S1 110.60(14) . . ?
S4 Si1 S2 114.97(17) . . ?
S4 Si1 S3 116.34(14) . . ?
Y1 S1 Y1 112.78(7) . 3_666 ?
Y1 S1 Y1 145.68(8) 4_565 3_666 ?
Y1 S1 Y1 100.93(8) . 4_565 ?
Si1 S1 Y1 84.96(10) . . ?
Si1 S1 Y1 91.39(12) . 4_565 ?
Si1 S1 Y1 85.53(10) . 3_666 ?
Ag1 S2 Y1 101.54(8) 3_565 4_565 ?
Ag1 S2 Y1 156.62(11) 3_565 1_554 ?
Y1 S2 Y1 97.96(8) 4_565 1_554 ?
Si1 S2 Ag1 106.58(12) . 3_565 ?
Si1 S2 Y1 91.30(11) . 4_565 ?
Si1 S2 Y1 85.62(11) . 1_554 ?
Ag1 S3 Y1 129.13(9) . 3_666 ?
Ag1 S3 Y1 124.15(10) . 1_554 ?
Y1 S3 Y1 103.06(8) 1_554 3_666 ?
Si1 S3 Ag1 103.97(12) . . ?
Si1 S3 Y1 87.78(10) . 1_554 ?
Si1 S3 Y1 94.90(12) . 3_666 ?
Si1 S4 Ag1 117.25(12) . 4_576 ?

_olex2_submission_special_instructions 'No special instructions were received'
