# 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_0629_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2168297'
loop_
_audit_author_name
_audit_author_address
'Yujie Zhang'
;Tianjin University of Technology
China
;
_audit_update_record             
;
2022-04-23 deposited with the CCDC.	2022-06-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ba4 Cl2 Ga4 Hg S10'
_chemical_formula_weight         1420.33

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ba Ba -0.3244 2.2819 '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'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 '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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           82
_space_group_name_H-M_alt        'I -4'
_space_group_name_Hall           'I -4'

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

_cell_length_a                   8.308(2)
_cell_length_b                   8.308(2)
_cell_length_c                   15.272(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1054.0(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    1248
_cell_measurement_theta_min      2.67
_cell_measurement_theta_max      26.89

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.475
_exptl_crystal_F_000             1244
_exptl_transmission_factor_min   0.5136
_exptl_transmission_factor_max   0.7456
_exptl_crystal_size_max          0.054
_exptl_crystal_size_mid          0.051
_exptl_crystal_size_min          0.049
_exptl_absorpt_coefficient_mu    20.849
_shelx_estimated_absorpt_T_min   0.5136
_shelx_estimated_absorpt_T_max   0.7456
_exptl_absorpt_correction_type   'Numerical Mu From Formula'
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      297(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-III CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            2457
_diffrn_reflns_av_unetI/netI     0.0899
_diffrn_reflns_av_R_equivalents  0.0565
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.667
_diffrn_reflns_theta_max         27.084
_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 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             1158
_reflns_number_gt                1031
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.889
_reflns_Friedel_fraction_max     0.973
_reflns_Friedel_fraction_full    0.978

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] 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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.06(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1158
_refine_ls_number_parameters     49
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0416
_refine_ls_wR_factor_ref         0.0830
_refine_ls_wR_factor_gt          0.0783
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_restrained_S_all      0.982
_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
Ba1 Ba 0.64432(16) 0.26971(15) 0.63979(7) 0.0227(3) Uani 1 1 d . . . . .
Hg1 Hg 0.500000 0.000000 0.250000 0.0241(4) Uani 1 4 d S T P . .
Ga1 Ga 0.8117(3) 0.1106(3) 0.41611(12) 0.0128(4) Uani 1 1 d . . . . .
S1 S 1.000000 0.000000 0.3270(4) 0.0228(17) Uani 1 2 d S T P . .
S2 S 0.6406(6) 0.2352(6) 0.3249(3) 0.0166(10) Uani 1 1 d . . . . .
S3 S 0.9265(6) 0.3122(6) 0.4949(3) 0.0164(10) Uani 1 1 d . . . . .
Cl1 Cl 0.500000 0.000000 0.750000 0.0180(19) Uani 1 4 d S T P . .
Cl2 Cl 0.500000 0.500000 0.500000 0.020(2) Uani 1 4 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
Ba1 Cl1 3.0481(13) . ?
Ba1 Cl2 3.1073(13) . ?
Ba1 S3 3.243(5) . ?
Ba1 S2 3.284(6) 4_656 ?
Ba1 S2 3.345(5) 6_655 ?
Ba1 S2 3.521(5) 3_566 ?
Ba1 S3 3.534(5) 4_646 ?
Ba1 S1 3.644(5) 5_455 ?
Ba1 Hg1 3.9018(16) 5 ?
Ba1 Ga1 3.918(3) . ?
Ba1 Ba1 4.516(3) 2_665 ?
Hg1 S2 2.548(5) 2_655 ?
Hg1 S2 2.548(5) 8_545 ?
Hg1 S2 2.548(5) 7 ?
Hg1 S2 2.548(5) . ?
Ga1 S2 2.244(5) . ?
Ga1 S1 2.267(4) . ?
Ga1 S3 2.272(5) . ?
Ga1 S3 2.290(5) 4_646 ?

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
Cl1 Ba1 Cl2 132.86(5) . . ?
Cl1 Ba1 S3 137.82(10) . . ?
Cl2 Ba1 S3 75.12(9) . . ?
Cl1 Ba1 S2 135.96(8) . 4_656 ?
Cl2 Ba1 S2 69.68(8) . 4_656 ?
S3 Ba1 S2 77.86(12) . 4_656 ?
Cl1 Ba1 S2 74.60(9) . 6_655 ?
Cl2 Ba1 S2 142.60(10) . 6_655 ?
S3 Ba1 S2 101.06(12) . 6_655 ?
S2 Ba1 S2 73.13(15) 4_656 6_655 ?
Cl1 Ba1 S2 72.02(9) . 3_566 ?
Cl2 Ba1 S2 66.58(8) . 3_566 ?
S3 Ba1 S2 141.20(11) . 3_566 ?
S2 Ba1 S2 94.03(12) 4_656 3_566 ?
S2 Ba1 S2 112.89(9) 6_655 3_566 ?
Cl1 Ba1 S3 76.62(8) . 4_646 ?
Cl2 Ba1 S3 97.84(8) . 4_646 ?
S3 Ba1 S3 67.46(14) . 4_646 ?
S2 Ba1 S3 145.21(12) 4_656 4_646 ?
S2 Ba1 S3 115.30(12) 6_655 4_646 ?
S2 Ba1 S3 111.02(12) 3_566 4_646 ?
Cl1 Ba1 S1 79.82(5) . 5_455 ?
Cl2 Ba1 S1 95.11(7) . 5_455 ?
S3 Ba1 S1 135.75(9) . 5_455 ?
S2 Ba1 S1 58.58(8) 4_656 5_455 ?
S2 Ba1 S1 61.25(10) 6_655 5_455 ?
S2 Ba1 S1 56.70(8) 3_566 5_455 ?
S3 Ba1 S1 156.07(9) 4_646 5_455 ?
Cl1 Ba1 Hg1 114.84(4) . 5 ?
Cl2 Ba1 Hg1 106.66(3) . 5 ?
S3 Ba1 Hg1 72.16(8) . 5 ?
S2 Ba1 Hg1 40.39(9) 4_656 5 ?
S2 Ba1 Hg1 40.25(9) 6_655 5 ?
S2 Ba1 Hg1 124.13(8) 3_566 5 ?
S3 Ba1 Hg1 124.69(9) 4_646 5 ?
S1 Ba1 Hg1 69.71(3) 5_455 5 ?
Cl1 Ba1 Ga1 111.90(5) . . ?
Cl2 Ba1 Ga1 75.26(4) . . ?
S3 Ba1 Ga1 35.43(9) . . ?
S2 Ba1 Ga1 110.58(9) 4_656 . ?
S2 Ba1 Ga1 122.90(10) 6_655 . ?
S2 Ba1 Ga1 123.20(8) 3_566 . ?
S3 Ba1 Ga1 35.32(8) 4_646 . ?
S1 Ba1 Ga1 168.03(7) 5_455 . ?
Hg1 Ba1 Ga1 105.83(5) 5 . ?
Cl1 Ba1 Ba1 114.46(4) . 2_665 ?
Cl2 Ba1 Ba1 43.40(3) . 2_665 ?
S3 Ba1 Ba1 106.96(9) . 2_665 ?
S2 Ba1 Ba1 50.72(9) 4_656 2_665 ?
S2 Ba1 Ba1 107.11(9) 6_655 2_665 ?
S2 Ba1 Ba1 46.21(9) 3_566 2_665 ?
S3 Ba1 Ba1 137.56(8) 4_646 2_665 ?
S1 Ba1 Ba1 51.71(6) 5_455 2_665 ?
Hg1 Ba1 Ba1 89.24(3) 5 2_665 ?
Ga1 Ba1 Ba1 118.32(4) . 2_665 ?
S2 Hg1 S2 101.63(8) 2_655 8_545 ?
S2 Hg1 S2 101.63(8) 2_655 7 ?
S2 Hg1 S2 126.65(19) 8_545 7 ?
S2 Hg1 S2 126.65(19) 2_655 . ?
S2 Hg1 S2 101.63(8) 8_545 . ?
S2 Hg1 S2 101.63(8) 7 . ?
S2 Hg1 Ba1 58.02(11) 2_655 5_444 ?
S2 Hg1 Ba1 56.65(12) 8_545 5_444 ?
S2 Hg1 Ba1 99.35(11) 7 5_444 ?
S2 Hg1 Ba1 156.47(12) . 5_444 ?
S2 Hg1 Ba1 156.47(12) 2_655 6_654 ?
S2 Hg1 Ba1 99.35(11) 8_545 6_654 ?
S2 Hg1 Ba1 56.65(12) 7 6_654 ?
S2 Hg1 Ba1 58.02(11) . 6_654 ?
Ba1 Hg1 Ba1 128.89(4) 5_444 6_654 ?
S2 Hg1 Ba1 99.35(11) 2_655 3_566 ?
S2 Hg1 Ba1 58.02(11) 8_545 3_566 ?
S2 Hg1 Ba1 156.47(12) 7 3_566 ?
S2 Hg1 Ba1 56.65(12) . 3_566 ?
Ba1 Hg1 Ba1 100.723(14) 5_444 3_566 ?
Ba1 Hg1 Ba1 100.723(15) 6_654 3_566 ?
S2 Hg1 Ba1 56.65(12) 2_655 4_646 ?
S2 Hg1 Ba1 156.47(12) 8_545 4_646 ?
S2 Hg1 Ba1 58.02(11) 7 4_646 ?
S2 Hg1 Ba1 99.35(11) . 4_646 ?
Ba1 Hg1 Ba1 100.723(15) 5_444 4_646 ?
Ba1 Hg1 Ba1 100.723(14) 6_654 4_646 ?
Ba1 Hg1 Ba1 128.89(4) 3_566 4_646 ?
S2 Ga1 S1 104.58(18) . . ?
S2 Ga1 S3 104.76(19) . . ?
S1 Ga1 S3 109.06(17) . . ?
S2 Ga1 S3 113.1(2) . 4_646 ?
S1 Ga1 S3 113.30(16) . 4_646 ?
S3 Ga1 S3 111.50(13) . 4_646 ?
S2 Ga1 Ba1 99.25(14) . . ?
S1 Ga1 Ba1 154.77(15) . . ?
S3 Ga1 Ba1 55.86(13) . . ?
S3 Ga1 Ba1 63.14(13) 4_646 . ?
Ga1 S1 Ga1 106.3(3) . 2_755 ?
Ga1 S1 Ba1 155.59(13) . 5_544 ?
Ga1 S1 Ba1 91.78(9) 2_755 5_544 ?
Ga1 S1 Ba1 91.78(9) . 6_654 ?
Ga1 S1 Ba1 155.59(13) 2_755 6_654 ?
Ba1 S1 Ba1 76.58(13) 5_544 6_654 ?
Ga1 S2 Hg1 102.4(2) . . ?
Ga1 S2 Ba1 129.28(18) . 3_566 ?
Hg1 S2 Ba1 82.96(15) . 3_566 ?
Ga1 S2 Ba1 100.40(19) . 6_654 ?
Hg1 S2 Ba1 81.73(11) . 6_654 ?
Ba1 S2 Ba1 130.08(13) 3_566 6_654 ?
Ga1 S2 Ba1 102.48(17) . 4_656 ?
Hg1 S2 Ba1 154.99(17) . 4_656 ?
Ba1 S2 Ba1 83.07(12) 3_566 4_656 ?
Ba1 S2 Ba1 91.62(12) 6_654 4_656 ?
Ga1 S3 Ga1 105.3(2) . 3_666 ?
Ga1 S3 Ba1 88.71(16) . . ?
Ga1 S3 Ba1 91.65(14) 3_666 . ?
Ga1 S3 Ba1 96.09(16) . 3_666 ?
Ga1 S3 Ba1 81.54(15) 3_666 3_666 ?
Ba1 S3 Ba1 172.49(15) . 3_666 ?
Ba1 Cl1 Ba1 107.75(2) 2_655 7_556 ?
Ba1 Cl1 Ba1 107.75(2) 2_655 8_546 ?
Ba1 Cl1 Ba1 112.97(5) 7_556 8_546 ?
Ba1 Cl1 Ba1 112.97(5) 2_655 . ?
Ba1 Cl1 Ba1 107.75(2) 7_556 . ?
Ba1 Cl1 Ba1 107.75(2) 8_546 . ?
Ba1 Cl2 Ba1 118.17(3) . 3_566 ?
Ba1 Cl2 Ba1 93.20(5) . 2_665 ?
Ba1 Cl2 Ba1 118.17(3) 3_566 2_665 ?
Ba1 Cl2 Ba1 118.17(3) . 4_656 ?
Ba1 Cl2 Ba1 93.20(5) 3_566 4_656 ?
Ba1 Cl2 Ba1 118.17(3) 2_665 4_656 ?

_refine_diff_density_max         1.014
_refine_diff_density_min         -1.403
_refine_diff_density_rms         0.300

