# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_LaBS3
_database_code_depnum_ccdc_archive 'CCDC 2181217'
loop_
_audit_author_name
_audit_author_address
'Yaxiang Han'
;FUJIAN INSTITUTE OF RESEARCH ON THE STRUCTURE
China
;
_audit_update_record             
;
2022-06-27 deposited with the CCDC.	2022-08-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'B La S3'
_chemical_formula_weight         245.90

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0013 0.0007 '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'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

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

_cell_length_a                   7.6759(10)
_cell_length_b                   6.0392(6)
_cell_length_c                   8.9841(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     416.47(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1763
_cell_measurement_theta_max      29.7870
_cell_measurement_theta_min      4.0020

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.922
_exptl_crystal_F_000             440
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    11.528
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.21235
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3403
_diffrn_reflns_av_unetI/netI     0.0540
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         4.066
_diffrn_reflns_theta_max         30.204
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.926
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.872
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             1076
_reflns_number_gt                1011
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.779
_reflns_Friedel_fraction_max     0.811
_reflns_Friedel_fraction_full    0.974

_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       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_structure_solution    'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.0238P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   none
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.0309(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 403 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.06(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1076
_refine_ls_number_parameters     47
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0307
_refine_ls_wR_factor_ref         0.0633
_refine_ls_wR_factor_gt          0.0618
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_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
La1 La 0.38704(6) 0.42923(6) 0.6887(2) 0.0079(2) Uani 1 1 d . . . . .
B1 B 0.1470(16) 0.4078(16) 0.3604(14) 0.010(2) Uani 1 1 d . . . . .
S1 S 0.0033(3) 0.4091(3) 0.2015(5) 0.0115(5) Uani 1 1 d . . . . .
S2 S 0.1747(4) 0.1666(5) 0.4801(3) 0.0096(7) Uani 1 1 d . . . . .
S3 S 0.2965(4) 0.6374(5) 0.3937(3) 0.0098(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
La1 S3 2.912(3) 4_545 ?
La1 S2 2.947(3) . ?
La1 S2 2.954(3) 3 ?
La1 S3 3.015(3) . ?
La1 S1 3.0200(17) 4 ?
La1 S2 3.022(3) 4 ?
La1 S3 3.075(3) 2_665 ?
La1 S1 3.153(2) 2_565 ?
La1 S1 3.2542(18) 4_545 ?
B1 S1 1.804(14) . ?
B1 S2 1.823(11) . ?
B1 S3 1.824(12) . ?

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
S3 La1 S2 78.98(6) 4_545 . ?
S3 La1 S2 130.10(9) 4_545 3 ?
S2 La1 S2 84.52(8) . 3 ?
S3 La1 S3 134.16(5) 4_545 . ?
S2 La1 S3 62.46(9) . . ?
S2 La1 S3 72.32(9) 3 . ?
S3 La1 S1 133.75(10) 4_545 4 ?
S2 La1 S1 134.02(9) . 4 ?
S2 La1 S1 90.22(8) 3 4 ?
S3 La1 S1 72.41(9) . 4 ?
S3 La1 S2 70.34(9) 4_545 4 ?
S2 La1 S2 136.01(4) . 4 ?
S2 La1 S2 139.46(5) 3 4 ?
S3 La1 S2 121.85(6) . 4 ?
S1 La1 S2 63.60(9) 4 4 ?
S3 La1 S3 85.66(8) 4_545 2_665 ?
S2 La1 S3 138.37(9) . 2_665 ?
S2 La1 S3 76.33(6) 3 2_665 ?
S3 La1 S3 139.75(6) . 2_665 ?
S1 La1 S3 83.24(8) 4 2_665 ?
S2 La1 S3 70.56(8) 4 2_665 ?
S3 La1 S1 72.83(8) 4_545 2_565 ?
S2 La1 S1 70.39(9) . 2_565 ?
S2 La1 S1 142.59(10) 3 2_565 ?
S3 La1 S1 71.58(10) . 2_565 ?
S1 La1 S1 88.07(4) 4 2_565 ?
S2 La1 S1 70.88(9) 4 2_565 ?
S3 La1 S1 140.29(10) 2_665 2_565 ?
S3 La1 S1 61.22(8) 4_545 4_545 ?
S2 La1 S1 69.28(8) . 4_545 ?
S2 La1 S1 68.89(9) 3 4_545 ?
S3 La1 S1 119.56(10) . 4_545 ?
S1 La1 S1 148.51(9) 4 4_545 ?
S2 La1 S1 117.89(9) 4 4_545 ?
S3 La1 S1 69.40(8) 2_665 4_545 ?
S1 La1 S1 122.92(6) 2_565 4_545 ?
S1 B1 S2 122.8(6) . . ?
S1 B1 S3 120.8(6) . . ?
S2 B1 S3 115.9(7) . . ?
B1 S1 La1 81.7(3) . 4_544 ?
B1 S1 La1 127.7(4) . 2_564 ?
La1 S1 La1 124.10(7) 4_544 2_564 ?
B1 S1 La1 82.7(3) . 4_554 ?
La1 S1 La1 148.51(9) 4_544 4_554 ?
La1 S1 La1 86.88(4) 2_564 4_554 ?
B1 S2 La1 90.6(4) . . ?
B1 S2 La1 116.3(4) . 3_455 ?
La1 S2 La1 96.63(10) . 3_455 ?
B1 S2 La1 81.3(4) . 4_544 ?
La1 S2 La1 153.25(12) . 4_544 ?
La1 S2 La1 109.84(10) 3_455 4_544 ?
B1 S3 La1 93.0(4) . 4_554 ?
B1 S3 La1 88.4(4) . . ?
La1 S3 La1 156.89(12) 4_554 . ?
B1 S3 La1 107.4(4) . 2_664 ?
La1 S3 La1 94.74(9) 4_554 2_664 ?
La1 S3 La1 106.85(9) . 2_664 ?

_refine_diff_density_max         1.417
_refine_diff_density_min         -1.609
_refine_diff_density_rms         0.266



