# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 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_lisrsbs
_database_code_depnum_ccdc_archive 'CCDC 2176028'
loop_
_audit_author_name
_audit_author_address
'Alimujiang Yalikun'
;Xinjiang Technical Institute of Physics and Chemistry
China
;
_audit_update_record             
;
2022-05-31 deposited with the CCDC.	2022-08-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Li S3 Sb Sr'
_chemical_formula_weight         312.49

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Li Li -0.0003 0.0001 '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'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/c  '

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

_cell_length_a                   5.930(5)
_cell_length_b                   12.326(11)
_cell_length_c                   7.941(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.311(11)
_cell_angle_gamma                90.00
_cell_volume                     580.4(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1358
_cell_measurement_theta_min      3.05
_cell_measurement_theta_max      27.60

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.176
_exptl_crystal_size_mid          0.133
_exptl_crystal_size_min          0.098
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.576
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             560
_exptl_absorpt_coefficient_mu    14.762
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5698
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            3522
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_sigmaI/netI    0.0401
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         3.05
_diffrn_reflns_theta_max         27.60
_reflns_number_total             1332
_reflns_number_gt                1152
_reflns_threshold_expression     >2sigma(I)

_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          
; 
 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)+(0.0298P)²+0.0000P] 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       0.0021(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1332
_refine_ls_number_parameters     56
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0281
_refine_ls_wR_factor_ref         0.0677
_refine_ls_wR_factor_gt          0.0652
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.087
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.73471(6) 0.90886(3) 0.15088(4) 0.01372(14) Uani 1 1 d . . .
Sr1 Sr 0.75477(8) 0.57691(4) 0.15304(6) 0.01588(15) Uani 1 1 d . . .
S1 S 0.3310(2) 0.87992(10) 0.13616(17) 0.0187(3) Uani 1 1 d . . .
S2 S 0.8126(3) 0.77132(10) 0.36695(18) 0.0200(3) Uani 1 1 d . . .
S3 S 0.7418(2) 1.06662(10) 0.34551(16) 0.0148(3) Uani 1 1 d . . .
Li1 Li 0.2535(17) 0.7363(9) 0.3642(15) 0.031(3) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Sb1 0.0155(2) 0.01218(18) 0.0135(2) -0.00036(12) -0.00010(14) 0.00013(13)
Sr1 0.0160(3) 0.0147(3) 0.0169(3) -0.00024(18) 0.0000(2) -0.00162(19)
S1 0.0171(7) 0.0172(6) 0.0217(7) -0.0044(5) -0.0028(6) -0.0020(5)
S2 0.0317(8) 0.0133(6) 0.0148(7) -0.0009(5) -0.0013(6) 0.0028(6)
S3 0.0164(7) 0.0108(6) 0.0173(7) -0.0012(5) -0.0023(5) -0.0018(5)
Li1 0.022(6) 0.037(6) 0.035(6) 0.008(4) 0.014(5) 0.009(4)

_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
Sb1 S1 2.423(3) . ?
Sb1 S2 2.454(2) . ?
Sb1 S3 2.484(2) . ?
Sb1 Sr1 3.897(2) 2_655 ?
Sb1 Sr1 3.960(4) 4_575 ?
Sb1 Sr1 3.978(2) 2_755 ?
Sb1 Sr1 3.993(4) 4_576 ?
Sr1 S3 2.948(3) 2_645 ?
Sr1 S2 2.956(2) . ?
Sr1 S2 2.964(2) 4_575 ?
Sr1 S3 2.988(3) 2_745 ?
Sr1 S1 2.994(2) 2_645 ?
Sr1 S3 3.016(2) 4_575 ?
Sr1 Sb1 3.897(2) 2_645 ?
Sr1 Li1 3.919(12) 1_655 ?
Sr1 Li1 3.944(10) . ?
Sr1 Sb1 3.960(4) 4_576 ?
Sr1 Sb1 3.978(2) 2_745 ?
Sr1 Sb1 3.993(4) 4_575 ?
S1 Li1 2.576(11) . ?
S1 Li1 2.629(11) 4_575 ?
S1 Sr1 2.994(2) 2_655 ?
S2 Li1 2.650(10) 1_655 ?
S2 Sr1 2.964(2) 4_576 ?
S3 Li1 2.673(12) 2_655 ?
S3 Sr1 2.948(3) 2_655 ?
S3 Sr1 2.988(3) 2_755 ?
S3 Sr1 3.016(2) 4_576 ?
Li1 S1 2.629(11) 4_576 ?
Li1 S2 2.650(10) 1_455 ?
Li1 S3 2.673(12) 2_645 ?
Li1 Sr1 3.919(12) 1_455 ?

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 Sb1 S2 96.55(5) . . ?
S1 Sb1 S3 99.13(5) . . ?
S2 Sb1 S3 95.92(8) . . ?
S1 Sb1 Sr1 50.18(5) . 2_655 ?
S2 Sb1 Sr1 103.03(6) . 2_655 ?
S3 Sb1 Sr1 49.13(4) . 2_655 ?
S1 Sb1 Sr1 89.62(4) . 4_575 ?
S2 Sb1 Sr1 136.23(5) . 4_575 ?
S3 Sb1 Sr1 125.88(5) . 4_575 ?
Sr1 Sb1 Sr1 113.69(3) 2_655 4_575 ?
S1 Sb1 Sr1 147.69(4) . 2_755 ?
S2 Sb1 Sr1 86.91(6) . 2_755 ?
S3 Sb1 Sr1 48.59(4) . 2_755 ?
Sr1 Sb1 Sr1 97.68(6) 2_655 2_755 ?
Sr1 Sb1 Sr1 109.92(3) 4_575 2_755 ?
S1 Sb1 Sr1 94.51(4) . 4_576 ?
S2 Sb1 Sr1 47.74(5) . 4_576 ?
S3 Sb1 Sr1 49.00(4) . 4_576 ?
Sr1 Sb1 Sr1 66.16(3) 2_655 4_576 ?
Sr1 Sb1 Sr1 173.890(18) 4_575 4_576 ?
Sr1 Sb1 Sr1 64.39(3) 2_755 4_576 ?
S3 Sr1 S2 98.36(4) 2_645 . ?
S3 Sr1 S2 98.62(4) 2_645 4_575 ?
S2 Sr1 S2 85.14(7) . 4_575 ?
S3 Sr1 S3 175.08(5) 2_645 2_745 ?
S2 Sr1 S3 85.38(4) . 2_745 ?
S2 Sr1 S3 84.84(4) 4_575 2_745 ?
S3 Sr1 S1 77.89(4) 2_645 2_645 ?
S2 Sr1 S1 110.83(8) . 2_645 ?
S2 Sr1 S1 163.93(4) 4_575 2_645 ?
S3 Sr1 S1 97.82(4) 2_745 2_645 ?
S3 Sr1 S3 87.53(4) 2_645 4_575 ?
S2 Sr1 S3 160.57(4) . 4_575 ?
S2 Sr1 S3 75.65(8) 4_575 4_575 ?
S3 Sr1 S3 89.96(4) 2_745 4_575 ?
S1 Sr1 S3 88.48(8) 2_645 4_575 ?
S3 Sr1 Sb1 39.59(4) 2_645 2_645 ?
S2 Sr1 Sb1 106.59(6) . 2_645 ?
S2 Sr1 Sb1 136.98(4) 4_575 2_645 ?
S3 Sr1 Sb1 136.23(4) 2_745 2_645 ?
S1 Sr1 Sb1 38.43(4) 2_645 2_645 ?
S3 Sr1 Sb1 89.78(5) 4_575 2_645 ?
S3 Sr1 Li1 140.48(15) 2_645 1_655 ?
S2 Sr1 Li1 42.53(15) . 1_655 ?
S2 Sr1 Li1 85.50(16) 4_575 1_655 ?
S3 Sr1 Li1 42.95(15) 2_745 1_655 ?
S1 Sr1 Li1 107.29(16) 2_645 1_655 ?
S3 Sr1 Li1 131.01(16) 4_575 1_655 ?
Sb1 Sr1 Li1 131.09(17) 2_645 1_655 ?
S3 Sr1 Li1 42.66(18) 2_645 . ?
S2 Sr1 Li1 55.76(17) . . ?
S2 Sr1 Li1 95.86(16) 4_575 . ?
S3 Sr1 Li1 140.77(18) 2_745 . ?
S1 Sr1 Li1 92.03(16) 2_645 . ?
S3 Sr1 Li1 128.34(18) 4_575 . ?
Sb1 Sr1 Li1 61.98(16) 2_645 . ?
Li1 Sr1 Li1 97.9(3) 1_655 . ?
S3 Sr1 Sb1 87.86(3) 2_645 4_576 ?
S2 Sr1 Sb1 52.73(4) . 4_576 ?
S2 Sr1 Sb1 137.86(5) 4_575 4_576 ?
S3 Sr1 Sb1 91.92(3) 2_745 4_576 ?
S1 Sr1 Sb1 58.11(5) 2_645 4_576 ?
S3 Sr1 Sb1 146.47(4) 4_575 4_576 ?
Sb1 Sr1 Sb1 66.31(3) 2_645 4_576 ?
Li1 Sr1 Sb1 64.99(16) 1_655 4_576 ?
Li1 Sr1 Sb1 61.75(17) . 4_576 ?
S3 Sr1 Sb1 137.24(4) 2_645 2_745 ?
S2 Sr1 Sb1 96.40(6) . 2_745 ?
S2 Sr1 Sb1 122.52(5) 4_575 2_745 ?
S3 Sr1 Sb1 38.58(4) 2_745 2_745 ?
S1 Sr1 Sb1 59.34(5) 2_645 2_745 ?
S3 Sr1 Sb1 91.57(5) 4_575 2_745 ?
Sb1 Sr1 Sb1 97.68(6) 2_645 2_745 ?
Li1 Sr1 Sb1 61.49(16) 1_655 2_745 ?
Li1 Sr1 Sb1 131.79(18) . 2_745 ?
Sb1 Sr1 Sb1 70.08(3) 4_576 2_745 ?
S3 Sr1 Sb1 88.94(3) 2_645 4_575 ?
S2 Sr1 Sb1 122.75(5) . 4_575 ?
S2 Sr1 Sb1 37.79(4) 4_575 4_575 ?
S3 Sr1 Sb1 91.72(3) 2_745 4_575 ?
S1 Sr1 Sb1 126.14(4) 2_645 4_575 ?
S3 Sr1 Sb1 38.43(4) 4_575 4_575 ?
Sb1 Sr1 Sb1 113.84(3) 2_645 4_575 ?
Li1 Sr1 Sb1 115.06(16) 1_655 4_575 ?
Li1 Sr1 Sb1 112.60(17) . 4_575 ?
Sb1 Sr1 Sb1 173.890(18) 4_576 4_575 ?
Sb1 Sr1 Sb1 115.61(3) 2_745 4_575 ?
Sb1 S1 Li1 104.3(2) . . ?
Sb1 S1 Li1 106.7(2) . 4_575 ?
Li1 S1 Li1 99.91(13) . 4_575 ?
Sb1 S1 Sr1 91.39(5) . 2_655 ?
Li1 S1 Sr1 97.6(3) . 2_655 ?
Li1 S1 Sr1 150.6(3) 4_575 2_655 ?
Sb1 S2 Li1 106.8(2) . 1_655 ?
Sb1 S2 Sr1 97.90(8) . . ?
Li1 S2 Sr1 88.5(3) 1_655 . ?
Sb1 S2 Sr1 94.46(8) . 4_576 ?
Li1 S2 Sr1 103.1(3) 1_655 4_576 ?
Sr1 S2 Sr1 159.79(6) . 4_576 ?
Sb1 S3 Li1 103.0(2) . 2_655 ?
Sb1 S3 Sr1 91.29(4) . 2_655 ?
Li1 S3 Sr1 89.0(2) 2_655 2_655 ?
Sb1 S3 Sr1 92.82(4) . 2_755 ?
Li1 S3 Sr1 87.5(2) 2_655 2_755 ?
Sr1 S3 Sr1 175.08(5) 2_655 2_755 ?
Sb1 S3 Sr1 92.58(8) . 4_576 ?
Li1 S3 Sr1 164.3(2) 2_655 4_576 ?
Sr1 S3 Sr1 92.47(4) 2_655 4_576 ?
Sr1 S3 Sr1 90.04(4) 2_755 4_576 ?
S1 Li1 S1 157.0(5) . 4_576 ?
S1 Li1 S2 94.2(3) . 1_455 ?
S1 Li1 S2 104.5(3) 4_576 1_455 ?
S1 Li1 S3 95.6(4) . 2_645 ?
S1 Li1 S3 94.8(3) 4_576 2_645 ?
S2 Li1 S3 98.4(4) 1_455 2_645 ?
S1 Li1 Sr1 100.4(3) . 1_455 ?
S1 Li1 Sr1 101.9(3) 4_576 1_455 ?
S2 Li1 Sr1 48.94(19) 1_455 1_455 ?
S3 Li1 Sr1 49.6(2) 2_645 1_455 ?
S1 Li1 Sr1 84.6(3) . . ?
S1 Li1 Sr1 87.1(3) 4_576 . ?
S2 Li1 Sr1 146.1(4) 1_455 . ?
S3 Li1 Sr1 48.34(16) 2_645 . ?
Sr1 Li1 Sr1 97.9(3) 1_455 . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        27.60
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         1.768
_refine_diff_density_min         -1.766
_refine_diff_density_rms         0.323
