# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1424517'
_audit_update_record             
;
2015-09-15 deposited with the CCDC.
2015-11-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ba Bi Cl O6 Se2'
_chemical_formula_weight         635.69

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 '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'
Se Se -0.0929 2.2259 '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'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           36
_space_group_name_H-M_alt        'C m c 21'
_space_group_name_Hall           'C 2c -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, -y, z+1/2'
'x, -y, z+1/2'
'-x, y, z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z'

_cell_length_a                   5.2804(2)
_cell_length_b                   20.0535(9)
_cell_length_c                   6.9070(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     731.39(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    25(2)
_cell_measurement_reflns_used    369
_cell_measurement_theta_min      3.58
_cell_measurement_theta_max      27.52

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    5.773
_exptl_crystal_F_000             1088
_exptl_transmission_factor_min   0.0296
_exptl_transmission_factor_max   0.0465
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    39.674
_shelx_estimated_absorpt_T_min   0.030
_shelx_estimated_absorpt_T_max   0.047
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      25(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4097
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         3.582
_diffrn_reflns_theta_max         27.519
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.926
_diffrn_reflns_point_group_measured_fraction_full 0.938
_reflns_number_total             869
_reflns_number_gt                858
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.714
_reflns_Friedel_fraction_max     0.842
_reflns_Friedel_fraction_full    0.867

_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-2014/7 (Sheldrick, 2014)'
_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)+(0.0529P)²+0.3290P] 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     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0026(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 349 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.076(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         869
_refine_ls_number_parameters     62
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0216
_refine_ls_R_factor_gt           0.0211
_refine_ls_wR_factor_ref         0.0662
_refine_ls_wR_factor_gt          0.0658
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_restrained_S_all      0.992
_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 0.0000 0.22528(5) 0.04806(14) 0.0097(3) Uani 1 2 d S T P . .
Bi1 Bi 0.0000 0.42453(3) 0.33783(11) 0.0129(2) Uani 1 2 d S T P . .
Se1 Se 0.0000 0.03076(7) 0.1893(2) 0.0085(4) Uani 1 2 d S T P . .
Se2 Se 0.0000 0.15005(7) 0.5606(3) 0.0066(3) Uani 1 2 d S T P . .
O1 O 0.2477(13) 0.4816(4) 0.1239(15) 0.0143(16) Uani 1 1 d . . . . .
O2 O 0.2507(14) 0.3368(5) 0.2170(13) 0.0115(16) Uani 1 1 d . . . . .
O3 O 0.0000 0.0834(6) 0.000(2) 0.014(3) Uani 1 2 d S T P . .
O4 O 0.0000 0.2237(6) 0.4474(19) 0.010(2) Uani 1 2 d S T P . .
Cl1 Cl 0.0000 0.6469(2) 0.2417(7) 0.0196(9) 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 O4 2.758(13) . ?
Ba1 O2 2.850(9) . ?
Ba1 O2 2.850(9) 4 ?
Ba1 O3 2.864(13) . ?
Ba1 O4 2.916(6) 6_554 ?
Ba1 O4 2.916(6) 6_454 ?
Ba1 O2 2.918(9) 7_454 ?
Ba1 O2 2.918(9) 6_554 ?
Ba1 Cl1 3.324(5) 2_564 ?
Ba1 Cl1 3.351(3) 5_445 ?
Ba1 Cl1 3.351(3) 5_545 ?
Ba1 Se2 3.6371(11) 6_554 ?
Bi1 O1 2.281(9) . ?
Bi1 O1 2.281(9) 4 ?
Bi1 O2 2.354(9) 4 ?
Bi1 O2 2.354(9) . ?
Bi1 Ba1 4.2550(9) 6_455 ?
Bi1 Ba1 4.2550(9) 6 ?
Se1 O3 1.681(13) . ?
Se1 O1 1.718(7) 5_445 ?
Se1 O1 1.718(7) 8_545 ?
Se2 O4 1.671(11) . ?
Se2 O2 1.723(8) 6 ?
Se2 O2 1.723(8) 7_455 ?
Se2 Ba1 3.6371(11) 6 ?
Se2 Ba1 3.6371(11) 6_455 ?
Se2 Ba1 3.689(2) 1_556 ?
O1 Se1 1.718(7) 5 ?
O2 Se2 1.723(8) 6_554 ?
O2 Ba1 2.918(9) 6 ?
O4 Ba1 2.916(5) 6 ?
O4 Ba1 2.916(5) 6_455 ?
Cl1 Ba1 3.324(5) 2_565 ?
Cl1 Ba1 3.351(3) 5 ?
Cl1 Ba1 3.351(3) 5_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
O4 Ba1 O2 66.4(3) . . ?
O4 Ba1 O2 66.4(3) . 4 ?
O2 Ba1 O2 55.4(3) . 4 ?
O4 Ba1 O3 96.0(4) . . ?
O2 Ba1 O3 145.8(2) . . ?
O2 Ba1 O3 145.8(2) 4 . ?
O4 Ba1 O4 104.0(3) . 6_554 ?
O2 Ba1 O4 53.2(3) . 6_554 ?
O2 Ba1 O4 104.1(3) 4 6_554 ?
O3 Ba1 O4 108.7(2) . 6_554 ?
O4 Ba1 O4 104.0(3) . 6_454 ?
O2 Ba1 O4 104.1(3) . 6_454 ?
O2 Ba1 O4 53.2(3) 4 6_454 ?
O3 Ba1 O4 108.7(2) . 6_454 ?
O4 Ba1 O4 129.8(5) 6_554 6_454 ?
O4 Ba1 O2 141.1(2) . 7_454 ?
O2 Ba1 O2 150.0(3) . 7_454 ?
O2 Ba1 O2 116.53(18) 4 7_454 ?
O3 Ba1 O2 59.0(3) . 7_454 ?
O4 Ba1 O2 111.8(3) 6_554 7_454 ?
O4 Ba1 O2 63.5(3) 6_454 7_454 ?
O4 Ba1 O2 141.1(2) . 6_554 ?
O2 Ba1 O2 116.52(18) . 6_554 ?
O2 Ba1 O2 150.0(3) 4 6_554 ?
O3 Ba1 O2 59.0(3) . 6_554 ?
O4 Ba1 O2 63.5(3) 6_554 6_554 ?
O4 Ba1 O2 111.8(3) 6_454 6_554 ?
O2 Ba1 O2 53.6(3) 7_454 6_554 ?
O4 Ba1 Cl1 130.2(3) . 2_564 ?
O2 Ba1 Cl1 69.8(2) . 2_564 ?
O2 Ba1 Cl1 69.8(2) 4 2_564 ?
O3 Ba1 Cl1 133.8(3) . 2_564 ?
O4 Ba1 Cl1 65.0(2) 6_554 2_564 ?
O4 Ba1 Cl1 65.0(2) 6_454 2_564 ?
O2 Ba1 Cl1 80.2(2) 7_454 2_564 ?
O2 Ba1 Cl1 80.2(2) 6_554 2_564 ?
O4 Ba1 Cl1 66.14(15) . 5_445 ?
O2 Ba1 Cl1 124.81(18) . 5_445 ?
O2 Ba1 Cl1 80.72(19) 4 5_445 ?
O3 Ba1 Cl1 65.19(15) . 5_445 ?
O4 Ba1 Cl1 166.7(3) 6_554 5_445 ?
O4 Ba1 Cl1 63.0(2) 6_454 5_445 ?
O2 Ba1 Cl1 75.94(19) 7_454 5_445 ?
O2 Ba1 Cl1 117.90(19) 6_554 5_445 ?
Cl1 Ba1 Cl1 128.01(7) 2_564 5_445 ?
O4 Ba1 Cl1 66.14(15) . 5_545 ?
O2 Ba1 Cl1 80.72(19) . 5_545 ?
O2 Ba1 Cl1 124.81(18) 4 5_545 ?
O3 Ba1 Cl1 65.19(15) . 5_545 ?
O4 Ba1 Cl1 63.0(2) 6_554 5_545 ?
O4 Ba1 Cl1 166.7(3) 6_454 5_545 ?
O2 Ba1 Cl1 117.90(19) 7_454 5_545 ?
O2 Ba1 Cl1 75.94(19) 6_554 5_545 ?
Cl1 Ba1 Cl1 128.01(7) 2_564 5_545 ?
Cl1 Ba1 Cl1 103.97(14) 5_445 5_545 ?
O4 Ba1 Se2 89.09(17) . 6_554 ?
O2 Ba1 Se2 27.54(16) . 6_554 ?
O2 Ba1 Se2 77.75(17) 4 6_554 ?
O3 Ba1 Se2 133.28(3) . 6_554 ?
O4 Ba1 Se2 26.8(2) 6_554 6_554 ?
O4 Ba1 Se2 114.9(2) 6_454 6_554 ?
O2 Ba1 Se2 129.77(18) 7_454 6_554 ?
O2 Ba1 Se2 89.12(17) 6_554 6_554 ?
Cl1 Ba1 Se2 59.00(6) 2_564 6_554 ?
Cl1 Ba1 Se2 152.23(9) 5_445 6_554 ?
Cl1 Ba1 Se2 74.99(7) 5_545 6_554 ?
O1 Bi1 O1 69.9(4) . 4 ?
O1 Bi1 O2 117.9(3) . 4 ?
O1 Bi1 O2 79.8(3) 4 4 ?
O1 Bi1 O2 79.8(3) . . ?
O1 Bi1 O2 117.9(3) 4 . ?
O2 Bi1 O2 68.4(4) 4 . ?
O1 Bi1 Ba1 158.6(2) . 6_455 ?
O1 Bi1 Ba1 102.7(2) 4 6_455 ?
O2 Bi1 Ba1 40.9(2) 4 6_455 ?
O2 Bi1 Ba1 86.7(2) . 6_455 ?
O1 Bi1 Ba1 102.7(2) . 6 ?
O1 Bi1 Ba1 158.6(2) 4 6 ?
O2 Bi1 Ba1 86.7(2) 4 6 ?
O2 Bi1 Ba1 40.9(2) . 6 ?
Ba1 Bi1 Ba1 76.705(19) 6_455 6 ?
O3 Se1 O1 99.0(4) . 5_445 ?
O3 Se1 O1 99.0(4) . 8_545 ?
O1 Se1 O1 101.8(6) 5_445 8_545 ?
O4 Se2 O2 99.1(4) . 6 ?
O4 Se2 O2 99.1(4) . 7_455 ?
O2 Se2 O2 99.6(6) 6 7_455 ?
O4 Se2 Ba1 51.78(18) . 6 ?
O2 Se2 Ba1 49.9(3) 6 6 ?
O2 Se2 Ba1 117.7(3) 7_455 6 ?
O4 Se2 Ba1 51.78(18) . 6_455 ?
O2 Se2 Ba1 117.7(3) 6 6_455 ?
O2 Se2 Ba1 49.9(3) 7_455 6_455 ?
Ba1 Se2 Ba1 93.09(4) 6 6_455 ?
O4 Se2 Ba1 93.8(5) . 1_556 ?
O2 Se2 Ba1 50.6(3) 6 1_556 ?
O2 Se2 Ba1 50.6(3) 7_455 1_556 ?
Ba1 Se2 Ba1 74.97(3) 6 1_556 ?
Ba1 Se2 Ba1 74.97(3) 6_455 1_556 ?
Se1 O1 Bi1 124.2(5) 5 . ?
Se2 O2 Bi1 122.5(5) 6_554 . ?
Se2 O2 Ba1 102.6(4) 6_554 . ?
Bi1 O2 Ba1 118.1(3) . . ?
Se2 O2 Ba1 102.2(3) 6_554 6 ?
Bi1 O2 Ba1 107.1(3) . 6 ?
Ba1 O2 Ba1 101.3(3) . 6 ?
Se1 O3 Ba1 122.3(7) . . ?
Se2 O4 Ba1 118.6(6) . . ?
Se2 O4 Ba1 101.5(3) . 6 ?
Ba1 O4 Ba1 103.6(3) . 6 ?
Se2 O4 Ba1 101.5(3) . 6_455 ?
Ba1 O4 Ba1 103.6(3) . 6_455 ?
Ba1 O4 Ba1 129.8(5) 6 6_455 ?
Ba1 Cl1 Ba1 83.82(9) 2_565 5 ?
Ba1 Cl1 Ba1 83.82(9) 2_565 5_455 ?
Ba1 Cl1 Ba1 103.97(14) 5 5_455 ?

_refine_diff_density_max         1.666
_refine_diff_density_min         -1.771
_refine_diff_density_rms         0.273



