# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# 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_Cs5Ga9S16
_database_code_depnum_ccdc_archive 'CCDC 2165116'
loop_
_audit_author_name
_audit_author_address
'Jinxu Zhao'
;FUJIAN INSTITUTE OF RESEARCH ON THE STRUCTURE
China
;
_audit_update_record             
;
2022-04-07 deposited with the CCDC.	2022-07-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            Cs5Ga9S16
_chemical_melting_point          'not measured'
_chemical_formula_moiety         Cs5Ga9S16
_chemical_formula_sum            'Cs5 Ga9 S16'
_chemical_formula_weight         1805.15

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   Pc

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'

_cell_length_a                   9.4067(11)
_cell_length_b                   9.6983(11)
_cell_length_c                   19.3949(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.912(5)
_cell_angle_gamma                90.00
_cell_volume                     1683.6(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6092
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      27.5

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    3.561
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1619
_exptl_absorpt_coefficient_mu    13.401
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.581
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Pilatus CCD'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 5.8140
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12186
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_sigmaI/netI    0.0523
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.10
_diffrn_reflns_theta_max         25.50
_reflns_number_total             5355
_reflns_number_gt                5271
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0171P)²+2.9931P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   ?
_refine_ls_hydrogen_treatment    ?
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00673(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.017(11)
_refine_ls_number_reflns         5355
_refine_ls_number_parameters     272
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0289
_refine_ls_wR_factor_ref         0.0616
_refine_ls_wR_factor_gt          0.0606
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cs1 Cs 1.00048(6) 0.91589(6) 0.99990(3) 0.02540(14) Uani 1 1 d . . .
Cs2 Cs 0.70212(7) 0.89733(6) 0.26540(3) 0.02993(15) Uani 1 1 d . . .
Cs3 Cs 0.52892(7) 0.90193(6) 0.52298(3) 0.03031(15) Uani 1 1 d . . .
Cs4 Cs 0.37837(7) 0.43072(6) 0.63577(4) 0.03159(15) Uani 1 1 d . . .
Cs5 Cs 0.11154(6) 0.44379(7) 0.87595(3) 0.02993(15) Uani 1 1 d . . .
Ga1 Ga 0.96798(9) 0.78232(9) 0.72427(4) 0.01235(18) Uani 1 1 d . . .
Ga2 Ga 0.95587(9) 0.68135(9) 0.54432(5) 0.01352(19) Uani 1 1 d . . .
Ga3 Ga 0.87286(9) 0.39940(9) 0.61018(5) 0.01314(19) Uani 1 1 d . . .
Ga4 Ga 0.70120(10) 0.42535(9) 0.92087(5) 0.01474(19) Uani 1 1 d . . .
Ga5 Ga 0.66942(9) 0.69919(9) 0.79961(4) 0.01281(18) Uani 1 1 d . . .
Ga6 Ga 0.52893(9) 0.68327(9) 0.97660(5) 0.01367(19) Uani 1 1 d . . .
Ga7 Ga 0.31626(9) 0.86364(9) 0.85465(5) 0.01444(19) Uani 1 1 d . . .
Ga8 Ga 0.31010(9) 0.83212(9) 0.67065(5) 0.01254(18) Uani 1 1 d . . .
Ga9 Ga 0.12983(9) 0.89137(9) 0.21755(5) 0.01478(19) Uani 1 1 d . . .
S1 S 0.9240(2) 0.9793(2) 0.66183(11) 0.0175(4) Uani 1 1 d . . .
S2 S 0.9151(2) 0.5496(2) 0.99908(11) 0.0145(4) Uani 1 1 d . . .
S3 S 0.9103(2) 0.7735(2) 0.82766(11) 0.0181(4) Uani 1 1 d . . .
S4 S 0.8406(2) 0.6366(2) 0.63050(11) 0.0135(4) Uani 1 1 d . . .
S5 S 0.8010(2) 0.7891(2) 0.44652(11) 0.0184(4) Uani 1 1 d . . .
S6 S 0.6767(2) 0.2580(2) 0.58839(11) 0.0191(4) Uani 1 1 d . . .
S7 S 0.6710(3) 0.4672(2) 0.80452(12) 0.0243(5) Uani 1 1 d . . .
S8 S 0.5815(2) 0.8180(2) 0.88498(10) 0.0143(4) Uani 1 1 d . . .
S9 S 0.5475(2) 0.7659(2) 0.68668(11) 0.0170(4) Uani 1 1 d . . .
S10 S 0.5027(2) 0.4564(2) 0.95874(13) 0.0221(5) Uani 1 1 d . . .
S11 S 0.3106(2) 0.9365(2) 0.16598(13) 0.0215(5) Uani 1 1 d . . .
S12 S 0.3011(2) 0.7781(2) 0.96003(11) 0.0180(4) Uani 1 1 d . . .
S13 S 0.2276(3) 0.9210(2) 0.33979(12) 0.0291(6) Uani 1 1 d . . .
S14 S 0.2213(2) 0.7215(2) 0.75595(10) 0.0132(4) Uani 1 1 d . . .
S15 S 0.1915(2) 0.7395(2) 0.55998(11) 0.0193(4) Uani 1 1 d . . .
S16 S 0.0760(2) 0.3390(2) 0.70008(11) 0.0189(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
Ga1 S1 2.231(2) . ?
Ga1 S3 2.234(2) . ?
Ga1 S4 2.324(2) . ?
Ga1 S14 2.346(2) 1_655 ?
Ga2 S15 2.216(2) 1_655 ?
Ga2 S5 2.261(2) . ?
Ga2 S4 2.296(2) . ?
Ga2 S2 2.393(2) 2_564 ?
Ga3 S6 2.232(2) . ?
Ga3 S16 2.233(2) 1_655 ?
Ga3 S2 2.361(2) 2_564 ?
Ga3 S4 2.369(2) . ?
Ga4 S7 2.223(2) . ?
Ga4 S10 2.227(2) . ?
Ga4 S5 2.274(2) 2_565 ?
Ga4 S2 2.434(2) . ?
Ga5 S9 2.233(2) . ?
Ga5 S7 2.252(2) . ?
Ga5 S3 2.279(2) . ?
Ga5 S8 2.366(2) . ?
Ga6 S10 2.229(2) . ?
Ga6 S6 2.259(2) 2_565 ?
Ga6 S12 2.263(2) . ?
Ga6 S8 2.377(2) . ?
Ga7 S13 2.234(2) 2_575 ?
Ga7 S12 2.251(2) . ?
Ga7 S14 2.305(2) . ?
Ga7 S8 2.421(2) . ?
Ga8 S11 2.246(2) 2_575 ?
Ga8 S9 2.252(2) . ?
Ga8 S15 2.277(2) . ?
Ga8 S14 2.331(2) . ?
Ga9 S11 2.265(2) . ?
Ga9 S1 2.281(2) 2_474 ?
Ga9 S13 2.282(2) . ?
Ga9 S16 2.293(2) 2_564 ?
S1 Ga9 2.281(2) 2_675 ?
S2 Ga3 2.361(2) 2_565 ?
S2 Ga2 2.393(2) 2_565 ?
S5 Ga4 2.274(2) 2_564 ?
S6 Ga6 2.259(2) 2_564 ?
S11 Ga8 2.246(2) 2_574 ?
S13 Ga7 2.234(2) 2_574 ?
S14 Ga1 2.3460(19) 1_455 ?
S15 Ga2 2.216(2) 1_455 ?
S16 Ga3 2.233(2) 1_455 ?
S16 Ga9 2.293(2) 2_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
S1 Ga1 S3 117.68(9) . . ?
S1 Ga1 S4 97.54(8) . . ?
S3 Ga1 S4 118.04(8) . . ?
S1 Ga1 S14 111.17(8) . 1_655 ?
S3 Ga1 S14 105.23(8) . 1_655 ?
S4 Ga1 S14 106.83(7) . 1_655 ?
S15 Ga2 S5 110.88(9) 1_655 . ?
S15 Ga2 S4 128.66(8) 1_655 . ?
S5 Ga2 S4 111.82(8) . . ?
S15 Ga2 S2 109.22(8) 1_655 2_564 ?
S5 Ga2 S2 97.81(8) . 2_564 ?
S4 Ga2 S2 91.82(7) . 2_564 ?
S6 Ga3 S16 116.47(8) . 1_655 ?
S6 Ga3 S2 108.51(8) . 2_564 ?
S16 Ga3 S2 115.07(8) 1_655 2_564 ?
S6 Ga3 S4 119.17(8) . . ?
S16 Ga3 S4 104.33(8) 1_655 . ?
S2 Ga3 S4 90.82(7) 2_564 . ?
S7 Ga4 S10 116.85(10) . . ?
S7 Ga4 S5 107.72(9) . 2_565 ?
S10 Ga4 S5 112.54(9) . 2_565 ?
S7 Ga4 S2 111.42(9) . . ?
S10 Ga4 S2 110.12(8) . . ?
S5 Ga4 S2 96.30(8) 2_565 . ?
S9 Ga5 S7 109.00(9) . . ?
S9 Ga5 S3 108.40(8) . . ?
S7 Ga5 S3 108.22(9) . . ?
S9 Ga5 S8 111.15(8) . . ?
S7 Ga5 S8 117.15(8) . . ?
S3 Ga5 S8 102.42(8) . . ?
S10 Ga6 S6 113.82(9) . 2_565 ?
S10 Ga6 S12 108.94(9) . . ?
S6 Ga6 S12 108.07(8) 2_565 . ?
S10 Ga6 S8 117.71(8) . . ?
S6 Ga6 S8 111.76(8) 2_565 . ?
S12 Ga6 S8 94.36(8) . . ?
S13 Ga7 S12 109.65(9) 2_575 . ?
S13 Ga7 S14 114.71(8) 2_575 . ?
S12 Ga7 S14 114.66(9) . . ?
S13 Ga7 S8 121.18(10) 2_575 . ?
S12 Ga7 S8 93.47(7) . . ?
S14 Ga7 S8 101.52(7) . . ?
S11 Ga8 S9 106.04(9) 2_575 . ?
S11 Ga8 S15 111.26(9) 2_575 . ?
S9 Ga8 S15 101.26(8) . . ?
S11 Ga8 S14 119.61(8) 2_575 . ?
S9 Ga8 S14 109.10(8) . . ?
S15 Ga8 S14 107.98(8) . . ?
S11 Ga9 S1 109.13(9) . 2_474 ?
S11 Ga9 S13 108.47(10) . . ?
S1 Ga9 S13 115.80(9) 2_474 . ?
S11 Ga9 S16 106.54(9) . 2_564 ?
S1 Ga9 S16 110.44(8) 2_474 2_564 ?
S13 Ga9 S16 106.05(8) . 2_564 ?
Ga1 S1 Ga9 103.01(8) . 2_675 ?
Ga3 S2 Ga2 85.09(7) 2_565 2_565 ?
Ga3 S2 Ga4 109.48(8) 2_565 . ?
Ga2 S2 Ga4 76.92(6) 2_565 . ?
Ga1 S3 Ga5 107.21(9) . . ?
Ga2 S4 Ga1 102.09(8) . . ?
Ga2 S4 Ga3 87.10(7) . . ?
Ga1 S4 Ga3 131.25(9) . . ?
Ga2 S5 Ga4 82.92(8) . 2_564 ?
Ga3 S6 Ga6 104.81(9) . 2_564 ?
Ga4 S7 Ga5 102.86(9) . . ?
Ga5 S8 Ga6 116.95(9) . . ?
Ga5 S8 Ga7 118.35(8) . . ?
Ga6 S8 Ga7 81.17(7) . . ?
Ga5 S9 Ga8 113.98(9) . . ?
Ga4 S10 Ga6 96.93(8) . . ?
Ga8 S11 Ga9 99.44(9) 2_574 . ?
Ga7 S12 Ga6 87.53(7) . . ?
Ga7 S13 Ga9 105.49(9) 2_574 . ?
Ga7 S14 Ga8 100.50(8) . . ?
Ga7 S14 Ga1 99.79(8) . 1_455 ?
Ga8 S14 Ga1 104.78(8) . 1_455 ?
Ga2 S15 Ga8 114.14(9) 1_455 . ?
Ga3 S16 Ga9 117.91(9) 1_455 2_565 ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         1.008
_refine_diff_density_min         -1.120
_refine_diff_density_rms         0.175
