# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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 2234224'
loop_
_audit_author_name
_audit_author_address
Wu
;Shandong univeristy
China
;
_audit_update_record             
;
2023-01-04 deposited with the CCDC.	2023-02-27 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         ?
_chemical_formula_sum            'Cl2 S9 Si3 Sr4'
_chemical_formula_weight         794.19

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Si Si 0.0817 0.0704 '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'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      hexagonal
_space_group_IT_number           173
_space_group_name_H-M_alt        'P 63'
_space_group_name_Hall           'P 6c'

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

_cell_length_a                   9.4397(8)
_cell_length_b                   9.4397(8)
_cell_length_c                   11.5555(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     891.73(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    2662
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      27.47

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.958
_exptl_crystal_F_000             744
_exptl_transmission_factor_min   0.6171
_exptl_transmission_factor_max   0.7388
_exptl_crystal_size_max          0.147
_exptl_crystal_size_mid          0.098
_exptl_crystal_size_min          0.064
_exptl_absorpt_coefficient_mu    13.429
_shelx_estimated_absorpt_T_min   0.6171
_shelx_estimated_absorpt_T_max   0.7388
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6171
_exptl_absorpt_correction_T_max  0.7388
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(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            17312
_diffrn_reflns_av_unetI/netI     0.0463
_diffrn_reflns_av_R_equivalents  0.1007
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.491
_diffrn_reflns_theta_max         27.467
_diffrn_reflns_theta_full        25.242
_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 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             1376
_reflns_number_gt                1208
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.901
_reflns_Friedel_fraction_max     0.997
_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          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0026P)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-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0013(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 503 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.018(8)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1376
_refine_ls_number_parameters     56
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0272
_refine_ls_wR_factor_ref         0.0454
_refine_ls_wR_factor_gt          0.0437
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_restrained_S_all      0.996
_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
Sr1 Sr 0.75118(7) 1.08061(7) 0.89944(6) 0.02228(17) Uani 1 1 d . . . . .
Sr2 Sr 0.333333 0.666667 0.71841(9) 0.0179(3) Uani 1 3 d S T P . .
Si1 Si 0.5491(2) 0.6631(2) 1.06461(15) 0.0131(4) Uani 1 1 d . . . . .
Cl1 Cl 0.666667 1.333333 0.9533(2) 0.0203(7) Uani 1 3 d S T P . .
Cl2 Cl 1.000000 1.000000 0.9171(4) 0.0390(10) Uani 1 3 d S T P . .
S1 S 0.6726(2) 0.9302(2) 0.65576(14) 0.0181(4) Uani 1 1 d . . . . .
S2 S 0.5727(2) 0.6546(2) 0.88662(15) 0.0182(4) Uani 1 1 d . . . . .
S3 S 0.5501(2) 0.8794(2) 1.12542(14) 0.0172(4) 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
Sr1 Cl2 2.8151(7) . ?
Sr1 Cl1 2.9357(9) . ?
Sr1 S1 3.0727(18) . ?
Sr1 S2 3.2029(17) 3_675 ?
Sr1 S3 3.2286(19) . ?
Sr1 S2 3.3423(19) 2_665 ?
Sr1 S1 3.4055(18) 5_565 ?
Sr1 S2 3.5012(18) . ?
Sr1 Sr2 4.6708(11) 4_675 ?
Sr2 S1 3.0003(17) 2_665 ?
Sr2 S1 3.0003(17) 3_565 ?
Sr2 S1 3.0003(17) . ?
Sr2 S2 3.0260(18) 2_665 ?
Sr2 S2 3.0260(18) 3_565 ?
Sr2 S2 3.0260(18) . ?
Sr2 Cl1 3.063(3) 4_674 ?
Si1 S1 2.069(2) 6_655 ?
Si1 S2 2.075(2) . ?
Si1 S3 2.156(2) . ?
Si1 S3 2.161(3) 3_565 ?

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
Cl2 Sr1 Cl1 143.78(5) . . ?
Cl2 Sr1 S1 89.03(9) . . ?
Cl1 Sr1 S1 117.95(6) . . ?
Cl2 Sr1 S2 76.17(3) . 3_675 ?
Cl1 Sr1 S2 72.64(3) . 3_675 ?
S1 Sr1 S2 108.45(5) . 3_675 ?
Cl2 Sr1 S3 96.14(8) . . ?
Cl1 Sr1 S3 89.29(6) . . ?
S1 Sr1 S3 122.30(5) . . ?
S2 Sr1 S3 128.64(5) 3_675 . ?
Cl2 Sr1 S2 143.02(3) . 2_665 ?
Cl1 Sr1 S2 70.58(3) . 2_665 ?
S1 Sr1 S2 77.92(5) . 2_665 ?
S2 Sr1 S2 140.76(5) 3_675 2_665 ?
S3 Sr1 S2 64.15(4) . 2_665 ?
Cl2 Sr1 S1 78.05(9) . 5_565 ?
Cl1 Sr1 S1 71.74(6) . 5_565 ?
S1 Sr1 S1 165.86(6) . 5_565 ?
S2 Sr1 S1 63.12(4) 3_675 5_565 ?
S3 Sr1 S1 65.60(4) . 5_565 ?
S2 Sr1 S1 115.94(5) 2_665 5_565 ?
Cl2 Sr1 S2 71.33(3) . . ?
Cl1 Sr1 S2 140.56(3) . . ?
S1 Sr1 S2 64.17(4) . . ?
S2 Sr1 S2 146.61(5) 3_675 . ?
S3 Sr1 S2 63.57(4) . . ?
S2 Sr1 S2 71.84(5) 2_665 . ?
S1 Sr1 S2 115.86(5) 5_565 . ?
Cl2 Sr1 Sr2 117.35(9) . 4_675 ?
Cl1 Sr1 Sr2 39.86(5) . 4_675 ?
S1 Sr1 Sr2 153.59(4) . 4_675 ?
S2 Sr1 Sr2 80.95(3) 3_675 4_675 ?
S3 Sr1 Sr2 57.44(3) . 4_675 ?
S2 Sr1 Sr2 79.64(3) 2_665 4_675 ?
S1 Sr1 Sr2 39.88(3) 5_565 4_675 ?
S2 Sr1 Sr2 120.87(3) . 4_675 ?
S1 Sr2 S1 114.37(3) 2_665 3_565 ?
S1 Sr2 S1 114.37(3) 2_665 . ?
S1 Sr2 S1 114.37(3) 3_565 . ?
S1 Sr2 S2 71.26(4) 2_665 2_665 ?
S1 Sr2 S2 152.60(6) 3_565 2_665 ?
S1 Sr2 S2 84.17(5) . 2_665 ?
S1 Sr2 S2 84.17(5) 2_665 3_565 ?
S1 Sr2 S2 71.26(4) 3_565 3_565 ?
S1 Sr2 S2 152.60(6) . 3_565 ?
S2 Sr2 S2 83.17(5) 2_665 3_565 ?
S1 Sr2 S2 152.60(6) 2_665 . ?
S1 Sr2 S2 84.17(5) 3_565 . ?
S1 Sr2 S2 71.26(4) . . ?
S2 Sr2 S2 83.17(5) 2_665 . ?
S2 Sr2 S2 83.17(5) 3_565 . ?
S1 Sr2 Cl1 76.04(4) 2_665 4_674 ?
S1 Sr2 Cl1 76.04(4) 3_565 4_674 ?
S1 Sr2 Cl1 76.04(4) . 4_674 ?
S2 Sr2 Cl1 129.97(4) 2_665 4_674 ?
S2 Sr2 Cl1 129.97(4) 3_565 4_674 ?
S2 Sr2 Cl1 129.97(4) . 4_674 ?
S1 Sr2 Sr1 43.54(4) 2_665 2_665 ?
S1 Sr2 Sr1 112.39(3) 3_565 2_665 ?
S1 Sr2 Sr1 133.18(4) . 2_665 ?
S2 Sr2 Sr1 51.69(3) 2_665 2_665 ?
S2 Sr2 Sr1 48.68(3) 3_565 2_665 ?
S2 Sr2 Sr1 111.96(4) . 2_665 ?
Cl1 Sr2 Sr1 118.051(16) 4_674 2_665 ?
S1 Sr2 Sr1 133.18(4) 2_665 3_565 ?
S1 Sr2 Sr1 43.54(4) 3_565 3_565 ?
S1 Sr2 Sr1 112.39(3) . 3_565 ?
S2 Sr2 Sr1 111.96(4) 2_665 3_565 ?
S2 Sr2 Sr1 51.69(3) 3_565 3_565 ?
S2 Sr2 Sr1 48.68(4) . 3_565 ?
Cl1 Sr2 Sr1 118.049(15) 4_674 3_565 ?
Sr1 Sr2 Sr1 99.69(2) 2_665 3_565 ?
S1 Sr2 Sr1 76.71(4) 2_665 5_454 ?
S1 Sr2 Sr1 46.70(4) 3_565 5_454 ?
S1 Sr2 Sr1 110.15(4) . 5_454 ?
S2 Sr2 Sr1 147.96(3) 2_665 5_454 ?
S2 Sr2 Sr1 93.17(4) 3_565 5_454 ?
S2 Sr2 Sr1 128.16(3) . 5_454 ?
Cl1 Sr2 Sr1 37.896(12) 4_674 5_454 ?
Sr1 Sr2 Sr1 103.021(10) 2_665 5_454 ?
Sr1 Sr2 Sr1 89.530(14) 3_565 5_454 ?
S1 Sr2 Sr1 46.70(4) 2_665 4_674 ?
S1 Sr2 Sr1 110.15(4) 3_565 4_674 ?
S1 Sr2 Sr1 76.71(4) . 4_674 ?
S2 Sr2 Sr1 93.17(3) 2_665 4_674 ?
S2 Sr2 Sr1 128.15(3) 3_565 4_674 ?
S2 Sr2 Sr1 147.96(3) . 4_674 ?
Cl1 Sr2 Sr1 37.897(12) 4_674 4_674 ?
Sr1 Sr2 Sr1 89.530(14) 2_665 4_674 ?
Sr1 Sr2 Sr1 153.65(2) 3_565 4_674 ?
Sr1 Sr2 Sr1 64.27(2) 5_454 4_674 ?
S1 Sr2 Sr1 110.15(5) 2_665 6_654 ?
S1 Sr2 Sr1 76.71(4) 3_565 6_654 ?
S1 Sr2 Sr1 46.70(4) . 6_654 ?
S2 Sr2 Sr1 128.15(3) 2_665 6_654 ?
S2 Sr2 Sr1 147.96(3) 3_565 6_654 ?
S2 Sr2 Sr1 93.17(4) . 6_654 ?
Cl1 Sr2 Sr1 37.896(12) 4_674 6_654 ?
Sr1 Sr2 Sr1 153.65(2) 2_665 6_654 ?
Sr1 Sr2 Sr1 103.021(10) 3_565 6_654 ?
Sr1 Sr2 Sr1 64.27(2) 5_454 6_654 ?
Sr1 Sr2 Sr1 64.27(2) 4_674 6_654 ?
S1 Si1 S2 113.38(10) 6_655 . ?
S1 Si1 S3 101.95(10) 6_655 . ?
S2 Si1 S3 114.21(10) . . ?
S1 Si1 S3 106.85(10) 6_655 3_565 ?
S2 Si1 S3 110.98(10) . 3_565 ?
S3 Si1 S3 108.87(12) . 3_565 ?
Sr1 Cl1 Sr1 115.63(4) . 2_775 ?
Sr1 Cl1 Sr1 115.63(4) . 3_575 ?
Sr1 Cl1 Sr1 115.63(4) 2_775 3_575 ?
Sr1 Cl1 Sr2 102.24(5) . 4_675 ?
Sr1 Cl1 Sr2 102.24(6) 2_775 4_675 ?
Sr1 Cl1 Sr2 102.24(5) 3_575 4_675 ?
Sr1 Cl2 Sr1 119.48(2) . 3_675 ?
Sr1 Cl2 Sr1 119.48(2) . 2_765 ?
Sr1 Cl2 Sr1 119.48(2) 3_675 2_765 ?
Si1 S1 Sr2 110.02(8) 5_564 . ?
Si1 S1 Sr1 100.42(8) 5_564 . ?
Sr2 S1 Sr1 94.19(5) . . ?
Si1 S1 Sr1 88.94(7) 5_564 6_654 ?
Sr2 S1 Sr1 93.41(5) . 6_654 ?
Sr1 S1 Sr1 165.11(6) . 6_654 ?
Si1 S2 Sr2 122.59(8) . . ?
Si1 S2 Sr1 94.55(7) . 2_765 ?
Sr2 S2 Sr1 142.43(7) . 2_765 ?
Si1 S2 Sr1 88.55(8) . 3_565 ?
Sr2 S2 Sr1 88.48(4) . 3_565 ?
Sr1 S2 Sr1 98.77(5) 2_765 3_565 ?
Si1 S2 Sr1 85.01(8) . . ?
Sr2 S2 Sr1 85.60(4) . . ?
Sr1 S2 Sr1 92.89(5) 2_765 . ?
Sr1 S2 Sr1 167.09(5) 3_565 . ?
Si1 S3 Si1 111.00(12) . 2_665 ?
Si1 S3 Sr1 90.93(7) . . ?
Si1 S3 Sr1 90.13(7) 2_665 . ?

_refine_diff_density_max         0.516
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.105



