# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 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_ws_a
_database_code_depnum_ccdc_archive 'CCDC 2390645'
loop_
_audit_author_name
_audit_author_address
'Haodong Li'
;China University of Geosciences, Beijing
China
;
_audit_update_record             
;
2024-10-14 deposited with the CCDC.	2024-11-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'S2 W, 0.667(S) '
_chemical_formula_sum            'S2.67 W'
_chemical_formula_weight         269.33

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'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 21/m'
_space_group_name_Hall           '-P 2yb'

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

_cell_length_a                   5.679(4)
_cell_length_b                   3.240(2)
_cell_length_c                   9.624(8)
_cell_angle_alpha                90
_cell_angle_beta                 99.25(3)
_cell_angle_gamma                90
_cell_volume                     174.8(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    1348
_cell_measurement_theta_min      2.77
_cell_measurement_theta_max      28.435

_exptl_crystal_description       flake
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    5.117
_exptl_crystal_F_000             270
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    34.348
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            1348
_diffrn_reflns_av_unetI/netI     0.0733
_diffrn_reflns_av_R_equivalents  0.0750
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.144
_diffrn_reflns_theta_max         28.435
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measured_fraction_theta_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_point_group_measured_fraction_full 0.973
_reflns_number_total             501
_reflns_number_gt                423
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.2000P)²] 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         501
_refine_ls_number_parameters     31
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0544
_refine_ls_wR_factor_ref         0.1382
_refine_ls_wR_factor_gt          0.1189
_refine_ls_goodness_of_fit_ref   1.272
_refine_ls_restrained_S_all      1.272
_refine_ls_shift/su_max          0.001
_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
S002 S 0.370(3) 0.750000 0.323(3) 0.015(5) Uani 1 2 d S T P . .
S003 S 0.885(3) 0.250000 0.3641(15) 0.019(3) Uani 1 2 d S T P . .
W1 W 0.6991(4) 0.750000 0.5062(3) 0.040(13) Uani 1 2 d S T P A 1
S1 S 0.444(9) 0.250000 0.110(4) 0.038(15) Uani 0.33(2) 2 d S T P . .
S2 S 0.983(10) 0.750000 0.1002(19) 0.016(5) Uani 0.33(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
S002 W1 2.35(2) . ?
S002 W1 2.381(18) 3_676 ?
S002 W1 2.381(18) 3_666 ?
S003 W1 2.466(13) . ?
S003 W1 2.466(13) 1_545 ?
S003 W1 2.485(17) 3_766 ?
W1 W1 2.768(4) 3_666 ?
W1 W1 2.768(4) 3_676 ?
W1 W1 3.240(2) 1_565 ?
W1 W1 3.240(2) 1_545 ?
S2 S2 2.55(3) 3_765 ?
S2 S2 2.55(3) 3_775 ?

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
W1 S002 W1 71.6(7) . 3_676 ?
W1 S002 W1 71.6(7) . 3_666 ?
W1 S002 W1 85.7(8) 3_676 3_666 ?
W1 S003 W1 82.1(5) . 1_545 ?
W1 S003 W1 100.3(5) . 3_766 ?
W1 S003 W1 100.3(5) 1_545 3_766 ?
S002 W1 S002 108.4(7) . 3_676 ?
S002 W1 S002 108.4(7) . 3_666 ?
S002 W1 S002 85.7(8) 3_676 3_666 ?
S002 W1 S003 86.9(6) . 1_565 ?
S002 W1 S003 93.9(4) 3_676 1_565 ?
S002 W1 S003 164.0(7) 3_666 1_565 ?
S002 W1 S003 86.9(6) . . ?
S002 W1 S003 164.0(7) 3_676 . ?
S002 W1 S003 93.9(4) 3_666 . ?
S003 W1 S003 82.1(5) 1_565 . ?
S002 W1 S003 162.1(6) . 3_766 ?
S002 W1 S003 84.4(6) 3_676 3_766 ?
S002 W1 S003 84.4(6) 3_666 3_766 ?
S003 W1 S003 79.7(5) 1_565 3_766 ?
S003 W1 S003 79.7(5) . 3_766 ?
S002 W1 W1 54.7(4) . 3_666 ?
S002 W1 W1 101.8(4) 3_676 3_666 ?
S002 W1 W1 53.7(5) 3_666 3_666 ?
S003 W1 W1 141.3(4) 1_565 3_666 ?
S003 W1 W1 90.7(4) . 3_666 ?
S003 W1 W1 136.4(2) 3_766 3_666 ?
S002 W1 W1 54.7(4) . 3_676 ?
S002 W1 W1 53.7(5) 3_676 3_676 ?
S002 W1 W1 101.8(4) 3_666 3_676 ?
S003 W1 W1 90.7(4) 1_565 3_676 ?
S003 W1 W1 141.3(4) . 3_676 ?
S003 W1 W1 136.4(2) 3_766 3_676 ?
W1 W1 W1 71.63(11) 3_666 3_676 ?
S002 W1 W1 90.000(2) . 1_565 ?
S002 W1 W1 47.1(4) 3_676 1_565 ?
S002 W1 W1 132.9(4) 3_666 1_565 ?
S003 W1 W1 48.9(3) 1_565 1_565 ?
S003 W1 W1 131.1(3) . 1_565 ?
S003 W1 W1 90.000(1) 3_766 1_565 ?
W1 W1 W1 125.81(6) 3_666 1_565 ?
W1 W1 W1 54.19(6) 3_676 1_565 ?
S002 W1 W1 90.000(4) . 1_545 ?
S002 W1 W1 132.9(4) 3_676 1_545 ?
S002 W1 W1 47.1(4) 3_666 1_545 ?
S003 W1 W1 131.1(3) 1_565 1_545 ?
S003 W1 W1 48.9(3) . 1_545 ?
S003 W1 W1 90.000(1) 3_766 1_545 ?
W1 W1 W1 54.19(6) 3_666 1_545 ?
W1 W1 W1 125.81(6) 3_676 1_545 ?
W1 W1 W1 180.0 1_565 1_545 ?
S2 S2 S2 78.9(11) 3_765 3_775 ?


_refine_diff_density_max         13.642
_refine_diff_density_min         -7.400
_refine_diff_density_rms         2.077



