# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_04
_database_code_depnum_ccdc_archive 'CCDC 1585553'
_audit_update_record             
;
2017-11-14 deposited with the CCDC.
2018-02-14 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            'Al8 Ba2 S14'
_chemical_formula_weight         939.36

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Al Al 0.0645 0.0514 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           31
_space_group_name_H-M_alt        'P m n 21'
_space_group_name_Hall           'P 2ac -2'

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

_cell_length_a                   14.748
_cell_length_b                   6.204
_cell_length_c                   5.869
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     537.0
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2379
_cell_measurement_theta_min      3.7160
_cell_measurement_theta_max      29.172

_exptl_crystal_description       ' '
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.905
_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    5.322
_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  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3376
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_theta_min         3.563
_diffrn_reflns_theta_max         28.976
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.894
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.894
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.753
_diffrn_reflns_point_group_measured_fraction_full 0.892
_reflns_number_total             1114
_reflns_number_gt                1071
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.541
_reflns_Friedel_fraction_max     0.583
_reflns_Friedel_fraction_full    0.763

_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          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0512P)²] 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 
;
 Flack x determined using 366 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.006(15)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1114
_refine_ls_number_parameters     58
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0400
_refine_ls_wR_factor_ref         0.0925
_refine_ls_wR_factor_gt          0.0913
_refine_ls_goodness_of_fit_ref   1.238
_refine_ls_restrained_S_all      1.238
_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 -0.500000 -0.16628(10) 0.2482(2) 0.0119(2) Uani 1 2 d S T P . .
Al1 Al -0.74812(15) -0.1868(4) 0.6688(5) 0.0055(5) Uani 1 1 d . . . . .
Al2 Al -0.61902(14) -0.6721(4) 0.6522(5) 0.0052(5) Uani 1 1 d . . . . .
S1 S -0.38221(11) -0.6919(3) 0.2721(6) 0.0080(5) Uani 1 1 d . . . . .
S2 S -0.38421(11) -0.3285(3) 0.7588(9) 0.0077(5) Uani 1 1 d . . . . .
S3 S -0.75073(10) -0.8319(3) 0.7773(6) 0.0064(6) Uani 1 1 d . . . . .
S4 S -0.500000 -0.8617(4) 0.7671(10) 0.0073(7) Uani 1 2 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 S4 3.398(5) 1_564 ?
Ba1 S1 3.4202(19) 1_565 ?
Ba1 S1 3.4202(19) 4_465 ?
Ba1 S2 3.490(5) 4_454 ?
Ba1 S2 3.490(5) 1_554 ?
Ba1 S4 3.583(6) 1_565 ?
Ba1 S2 3.592(5) 4_455 ?
Ba1 S2 3.592(5) . ?
Ba1 S3 3.6803(15) 3_544 ?
Ba1 S3 3.6803(15) 2_344 ?
Ba1 S1 3.6977(18) . ?
Ba1 S1 3.6977(18) 4_455 ?
Al1 S1 2.201(3) 3_445 ?
Al1 S2 2.205(3) 4_455 ?
Al1 S3 2.293(3) 1_565 ?
Al1 S3 2.300(5) 2_344 ?
Al2 S4 2.218(3) . ?
Al2 S2 2.222(3) 4_455 ?
Al2 S1 2.234(5) 4_455 ?
Al2 S3 2.301(3) . ?

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
S4 Ba1 S1 63.61(8) 1_564 1_565 ?
S4 Ba1 S1 63.61(8) 1_564 4_465 ?
S1 Ba1 S1 61.05(6) 1_565 4_465 ?
S4 Ba1 S2 58.41(9) 1_564 4_454 ?
S1 Ba1 S2 122.03(10) 1_565 4_454 ?
S1 Ba1 S2 91.91(7) 4_465 4_454 ?
S4 Ba1 S2 58.41(9) 1_564 1_554 ?
S1 Ba1 S2 91.91(7) 1_565 1_554 ?
S1 Ba1 S2 122.03(10) 4_465 1_554 ?
S2 Ba1 S2 58.59(10) 4_454 1_554 ?
S4 Ba1 S4 114.39(8) 1_564 1_565 ?
S1 Ba1 S4 60.76(7) 1_565 1_565 ?
S1 Ba1 S4 60.76(7) 4_465 1_565 ?
S2 Ba1 S4 148.36(4) 4_454 1_565 ?
S2 Ba1 S4 148.36(4) 1_554 1_565 ?
S4 Ba1 S2 148.10(5) 1_564 4_455 ?
S1 Ba1 S2 116.63(10) 1_565 4_455 ?
S1 Ba1 S2 88.02(7) 4_465 4_455 ?
S2 Ba1 S2 111.91(5) 4_454 4_455 ?
S2 Ba1 S2 146.96(6) 1_554 4_455 ?
S4 Ba1 S2 55.88(7) 1_565 4_455 ?
S4 Ba1 S2 148.09(5) 1_564 . ?
S1 Ba1 S2 88.02(7) 1_565 . ?
S1 Ba1 S2 116.63(10) 4_465 . ?
S2 Ba1 S2 146.96(6) 4_454 . ?
S2 Ba1 S2 111.91(5) 1_554 . ?
S4 Ba1 S2 55.88(7) 1_565 . ?
S2 Ba1 S2 56.77(9) 4_455 . ?
S4 Ba1 S3 92.31(5) 1_564 3_544 ?
S1 Ba1 S3 59.56(4) 1_565 3_544 ?
S1 Ba1 S3 120.54(4) 4_465 3_544 ?
S2 Ba1 S3 121.74(9) 4_454 3_544 ?
S2 Ba1 S3 63.16(7) 1_554 3_544 ?
S4 Ba1 S3 87.84(6) 1_565 3_544 ?
S2 Ba1 S3 115.81(9) 4_455 3_544 ?
S2 Ba1 S3 59.04(7) . 3_544 ?
S4 Ba1 S3 92.31(5) 1_564 2_344 ?
S1 Ba1 S3 120.54(4) 1_565 2_344 ?
S1 Ba1 S3 59.56(4) 4_465 2_344 ?
S2 Ba1 S3 63.16(7) 4_454 2_344 ?
S2 Ba1 S3 121.74(9) 1_554 2_344 ?
S4 Ba1 S3 87.84(6) 1_565 2_344 ?
S2 Ba1 S3 59.05(7) 4_455 2_344 ?
S2 Ba1 S3 115.81(9) . 2_344 ?
S3 Ba1 S3 174.68(13) 3_544 2_344 ?
S4 Ba1 S1 121.46(10) 1_564 . ?
S1 Ba1 S1 121.24(5) 1_565 . ?
S1 Ba1 S1 174.83(12) 4_465 . ?
S2 Ba1 S1 90.39(6) 4_454 . ?
S2 Ba1 S1 63.07(6) 1_554 . ?
S4 Ba1 S1 115.65(9) 1_565 . ?
S2 Ba1 S1 86.83(6) 4_455 . ?
S2 Ba1 S1 59.87(7) . . ?
S3 Ba1 S1 61.72(4) 3_544 . ?
S3 Ba1 S1 117.70(4) 2_344 . ?
S4 Ba1 S1 121.46(10) 1_564 4_455 ?
S1 Ba1 S1 174.83(12) 1_565 4_455 ?
S1 Ba1 S1 121.24(5) 4_465 4_455 ?
S2 Ba1 S1 63.07(6) 4_454 4_455 ?
S2 Ba1 S1 90.39(6) 1_554 4_455 ?
S4 Ba1 S1 115.65(9) 1_565 4_455 ?
S2 Ba1 S1 59.87(7) 4_455 4_455 ?
S2 Ba1 S1 86.83(6) . 4_455 ?
S3 Ba1 S1 117.70(4) 3_544 4_455 ?
S3 Ba1 S1 61.72(4) 2_344 4_455 ?
S1 Ba1 S1 56.04(5) . 4_455 ?
S1 Al1 S2 126.38(19) 3_445 4_455 ?
S1 Al1 S3 103.68(13) 3_445 1_565 ?
S2 Al1 S3 109.34(14) 4_455 1_565 ?
S1 Al1 S3 106.61(16) 3_445 2_344 ?
S2 Al1 S3 105.42(19) 4_455 2_344 ?
S3 Al1 S3 103.23(15) 1_565 2_344 ?
S4 Al2 S2 113.98(19) . 4_455 ?
S4 Al2 S1 105.5(2) . 4_455 ?
S2 Al2 S1 109.50(19) 4_455 4_455 ?
S4 Al2 S3 110.03(16) . . ?
S2 Al2 S3 109.98(15) 4_455 . ?
S1 Al2 S3 107.55(15) 4_455 . ?
Al1 S1 Al2 106.66(16) 3_544 4_455 ?
Al1 S1 Ba1 98.69(10) 3_544 1_545 ?
Al2 S1 Ba1 95.31(10) 4_455 1_545 ?
Al1 S1 Ba1 135.48(10) 3_544 . ?
Al2 S1 Ba1 89.60(11) 4_455 . ?
Ba1 S1 Ba1 121.24(5) 1_545 . ?
Al1 S2 Al2 107.22(15) 4_455 4_455 ?
Al1 S2 Ba1 121.03(17) 4_455 1_556 ?
Al2 S2 Ba1 121.25(16) 4_455 1_556 ?
Al1 S2 Ba1 96.28(19) 4_455 . ?
Al2 S2 Ba1 92.53(18) 4_455 . ?
Ba1 S2 Ba1 111.91(5) 1_556 . ?
Al1 S3 Al1 109.03(16) 1_545 2_345 ?
Al1 S3 Al2 108.12(13) 1_545 . ?
Al1 S3 Al2 107.64(15) 2_345 . ?
Al1 S3 Ba1 90.05(7) 1_545 2_345 ?
Al1 S3 Ba1 92.24(9) 2_345 2_345 ?
Al2 S3 Ba1 146.08(13) . 2_345 ?
Al2 S4 Al2 104.62(18) . 4_455 ?
Al2 S4 Ba1 123.20(18) . 1_546 ?
Al2 S4 Ba1 123.20(18) 4_455 1_546 ?
Al2 S4 Ba1 91.2(2) . 1_545 ?
Al2 S4 Ba1 91.2(2) 4_455 1_545 ?
Ba1 S4 Ba1 114.39(8) 1_546 1_545 ?

_refine_diff_density_max         1.073
_refine_diff_density_min         -3.155
_refine_diff_density_rms         0.502



