# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1814281'
loop_
_audit_author_name
_audit_author_address
'Dajiang Mei'
;Shanghai University Of Engineering Science
China
;
_audit_update_record             
;
2019-05-06 deposited with the CCDC.	2019-11-05 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            'Ba6 Cu2 Fe Ge4 S16'
_chemical_formula_weight         1810.29

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           220
_space_group_name_H-M_alt        'I -4 3 d'
_space_group_name_Hall           'I -4bd 2c 3'

_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+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'y+1/4, x+1/4, z+1/4'
'-y+1/4, -x+3/4, z+3/4'
'y+3/4, -x+1/4, -z+3/4'
'-y+3/4, x+3/4, -z+1/4'
'x+1/4, z+1/4, y+1/4'
'-x+3/4, z+3/4, -y+1/4'
'-x+1/4, -z+3/4, y+3/4'
'x+3/4, -z+1/4, -y+3/4'
'z+1/4, y+1/4, x+1/4'
'z+3/4, -y+1/4, -x+3/4'
'-z+3/4, y+3/4, -x+1/4'
'-z+1/4, -y+3/4, x+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-x+1/2, y+1, -z+1'
'x+1, -y+1, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1, -x+1, -y+1/2'
'-z+1, -x+1/2, y+1'
'-z+1/2, x+1, -y+1'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1, -x+1'
'y+1, -z+1, -x+1/2'
'-y+1, -z+1/2, x+1'
'y+3/4, x+3/4, z+3/4'
'-y+3/4, -x+5/4, z+5/4'
'y+5/4, -x+3/4, -z+5/4'
'-y+5/4, x+5/4, -z+3/4'
'x+3/4, z+3/4, y+3/4'
'-x+5/4, z+5/4, -y+3/4'
'-x+3/4, -z+5/4, y+5/4'
'x+5/4, -z+3/4, -y+5/4'
'z+3/4, y+3/4, x+3/4'
'z+5/4, -y+3/4, -x+5/4'
'-z+5/4, y+5/4, -x+3/4'
'-z+3/4, -y+5/4, x+5/4'

_cell_length_a                   14.2342(6)
_cell_length_b                   14.2342(6)
_cell_length_c                   14.2342(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2884.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    657
_cell_measurement_theta_min      3.506
_cell_measurement_theta_max      29.038

_exptl_crystal_description       lump
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.169
_exptl_crystal_F_000             3216
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    15.226
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12699
_diffrn_reflns_av_unetI/netI     0.0167
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.506
_diffrn_reflns_theta_max         29.038
_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 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             657
_reflns_number_gt                638
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.800
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0229P)²+85.3736P] 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   0.99(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         657
_refine_ls_number_parameters     24
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0310
_refine_ls_R_factor_gt           0.0297
_refine_ls_wR_factor_ref         0.0709
_refine_ls_wR_factor_gt          0.0701
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_restrained_S_all      1.102
_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
Ba Ba 0.51458(7) 1.0000 0.2500 0.0265(2) Uani 1 2 d S T P . .
Cu Cu 0.3750 0.5000 -0.2500 0.0228(6) Uani 0.6666 4 d S T P . .
Fe Fe 0.3750 0.5000 -0.2500 0.0228(6) Uani 0.3333 4 d S T P . .
Ge Ge 0.72323(7) 0.77677(7) 0.22323(7) 0.0111(3) Uani 1 3 d S T P . .
S1 S 0.63543(17) 0.86457(17) 0.13543(17) 0.0244(10) Uani 1 3 d S T P . .
S2 S 0.44269(17) 0.57182(15) -0.11451(16) 0.0144(5) 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
Ba S1 3.0553(17) 28_465 ?
Ba S1 3.0553(17) . ?
Ba S2 3.237(2) 29_554 ?
Ba S2 3.237(2) 6_566 ?
Ba S2 3.293(2) 9_565 ?
Ba S2 3.293(2) 35_455 ?
Ba S2 3.415(2) 47_445 ?
Ba S2 3.415(2) 24_564 ?
Ba Ba 3.974(2) 18_556 ?
Cu S2 2.386(2) . ?
Cu S2 2.386(2) 28_454 ?
Cu S2 2.386(2) 43_543 ?
Cu S2 2.386(2) 18 ?
Ge S1 2.165(5) . ?
Ge S2 2.227(2) 19_654 ?
Ge S2 2.227(2) 22_565 ?
Ge S2 2.227(2) 13 ?
S1 Ba 3.0553(17) 33_454 ?
S1 Ba 3.0553(17) 6_566 ?
S2 Ge 2.228(2) 37_444 ?
S2 Ba 3.237(2) 33_454 ?
S2 Ba 3.293(2) 5_554 ?
S2 Ba 3.415(2) 46_464 ?

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 Ba S1 111.47(8) 28_465 . ?
S1 Ba S2 153.76(7) 28_465 29_554 ?
S1 Ba S2 75.07(7) . 29_554 ?
S1 Ba S2 75.07(7) 28_465 6_566 ?
S1 Ba S2 153.76(7) . 6_566 ?
S2 Ba S2 110.81(9) 29_554 6_566 ?
S1 Ba S2 74.24(7) 28_465 9_565 ?
S1 Ba S2 89.60(8) . 9_565 ?
S2 Ba S2 131.95(6) 29_554 9_565 ?
S2 Ba S2 67.20(8) 6_566 9_565 ?
S1 Ba S2 89.60(8) 28_465 35_455 ?
S1 Ba S2 74.24(7) . 35_455 ?
S2 Ba S2 67.20(8) 29_554 35_455 ?
S2 Ba S2 131.95(6) 6_566 35_455 ?
S2 Ba S2 151.35(8) 9_565 35_455 ?
S1 Ba S2 133.89(8) 28_465 47_445 ?
S1 Ba S2 90.63(4) . 47_445 ?
S2 Ba S2 69.20(3) 29_554 47_445 ?
S2 Ba S2 69.20(3) 6_566 47_445 ?
S2 Ba S2 65.68(7) 9_565 47_445 ?
S2 Ba S2 136.17(7) 35_455 47_445 ?
S1 Ba S2 90.63(4) 28_465 24_564 ?
S1 Ba S2 133.89(8) . 24_564 ?
S2 Ba S2 69.20(3) 29_554 24_564 ?
S2 Ba S2 69.20(3) 6_566 24_564 ?
S2 Ba S2 136.17(7) 9_565 24_564 ?
S2 Ba S2 65.68(7) 35_455 24_564 ?
S2 Ba S2 102.56(8) 47_445 24_564 ?
S1 Ba Ba 124.26(4) 28_465 18_556 ?
S1 Ba Ba 124.26(4) . 18_556 ?
S2 Ba Ba 55.40(4) 29_554 18_556 ?
S2 Ba Ba 55.40(4) 6_566 18_556 ?
S2 Ba Ba 104.32(4) 9_565 18_556 ?
S2 Ba Ba 104.32(4) 35_455 18_556 ?
S2 Ba Ba 51.28(4) 47_445 18_556 ?
S2 Ba Ba 51.28(4) 24_564 18_556 ?
S2 Cu S2 132.36(11) . 28_454 ?
S2 Cu S2 99.39(4) . 43_543 ?
S2 Cu S2 99.39(4) 28_454 43_543 ?
S2 Cu S2 99.39(4) . 18 ?
S2 Cu S2 99.39(4) 28_454 18 ?
S2 Cu S2 132.36(11) 43_543 18 ?
S1 Ge S2 110.50(7) . 19_654 ?
S1 Ge S2 110.50(8) . 22_565 ?
S2 Ge S2 108.42(8) 19_654 22_565 ?
S1 Ge S2 110.50(7) . 13 ?
S2 Ge S2 108.42(8) 19_654 13 ?
S2 Ge S2 108.42(8) 22_565 13 ?
Ge S1 Ba 112.41(7) . 33_454 ?
Ge S1 Ba 112.41(7) . 6_566 ?
Ba S1 Ba 106.38(8) 33_454 6_566 ?
Ge S1 Ba 112.41(7) . . ?
Ba S1 Ba 106.38(8) 33_454 . ?
Ba S1 Ba 106.38(8) 6_566 . ?
Ge S2 Cu 113.59(10) 37_444 . ?
Ge S2 Ba 92.29(8) 37_444 33_454 ?
Cu S2 Ba 153.70(9) . 33_454 ?
Ge S2 Ba 90.81(8) 37_444 5_554 ?
Cu S2 Ba 87.58(7) . 5_554 ?
Ba S2 Ba 97.05(7) 33_454 5_554 ?
Ge S2 Ba 133.65(10) 37_444 46_464 ?
Cu S2 Ba 84.78(7) . 46_464 ?
Ba S2 Ba 73.32(5) 33_454 46_464 ?
Ba S2 Ba 133.82(7) 5_554 46_464 ?

_refine_diff_density_max         2.231
_refine_diff_density_min         -1.132
_refine_diff_density_rms         0.190

