# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_mo_1203_3_0m
_database_code_depnum_ccdc_archive 'CCDC 1891528'
_audit_update_record             
;
2019-01-17 deposited with the CCDC.	2019-04-08 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            'Cl4 O8 Rb2 S2 Sb2'
_chemical_formula_weight         748.36

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rb Rb -0.9393 2.9676 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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'

_cell_length_a                   6.3469(4)
_cell_length_b                   7.4001(4)
_cell_length_c                   15.7798(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     741.14(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4911
_cell_measurement_theta_min      6.081
_cell_measurement_theta_max      56.475

_exptl_crystal_description       block-like
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.353
_exptl_crystal_F_000             680
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    11.192
_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      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7930
_diffrn_reflns_av_unetI/netI     0.0526
_diffrn_reflns_av_R_equivalents  0.0603
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.582
_diffrn_reflns_theta_max         28.313
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             1827
_reflns_number_gt                1713
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.675
_reflns_Friedel_fraction_max     0.983
_reflns_Friedel_fraction_full    0.985

_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)+(0.1000P)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 661 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.022(11)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1827
_refine_ls_number_parameters     82
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0434
_refine_ls_wR_factor_ref         0.1148
_refine_ls_wR_factor_gt          0.1126
_refine_ls_goodness_of_fit_ref   0.915
_refine_ls_restrained_S_all      0.915
_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
Sb1 Sb 0.97056(11) 0.12441(8) 0.38528(4) 0.0082(2) Uani 1 1 d . . . . .
Rb1 Rb 0.5207(2) 0.70373(12) 0.34032(6) 0.0157(3) Uani 1 1 d . . . . .
Cl1 Cl 0.9061(4) -0.0123(4) 0.24714(16) 0.0144(5) Uani 1 1 d . . . . .
Cl2 Cl 1.0549(4) -0.1606(3) 0.44672(16) 0.0166(5) Uani 1 1 d . . . . .
S1 S 0.4948(4) 0.1887(3) 0.38712(14) 0.0087(5) Uani 1 1 d . . . . .
O1 O 0.6574(11) 0.0492(10) 0.4167(5) 0.0108(14) Uani 1 1 d . . . . .
O2 O 0.6146(13) 0.3261(10) 0.3410(5) 0.0161(16) Uani 1 1 d . . . . .
O3 O 0.3828(13) 0.2614(12) 0.4610(5) 0.0187(17) Uani 1 1 d . . . . .
O4 O 0.3452(11) 0.0923(10) 0.3317(4) 0.0096(14) 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
Sb1 O1 2.123(7) . ?
Sb1 Cl2 2.382(3) . ?
Sb1 Cl1 2.438(3) . ?
Sb1 O4 2.535(7) 1_655 ?
Sb1 Rb1 4.2833(14) 1_545 ?
Rb1 O2 2.858(8) . ?
Rb1 O1 2.956(8) 1_565 ?
Rb1 O4 2.962(7) 3_655 ?
Rb1 O4 3.087(7) 1_565 ?
Rb1 O2 3.121(9) 3_655 ?
Rb1 Cl2 3.383(3) 4_456 ?
Rb1 Cl1 3.435(3) 3_655 ?
Rb1 Cl1 3.544(3) 1_565 ?
Rb1 Cl2 3.545(3) 1_465 ?
Rb1 S1 3.592(2) 3_655 ?
Rb1 S1 3.668(2) 1_565 ?
Rb1 S1 3.886(2) . ?
Cl1 Rb1 3.435(3) 3_645 ?
Cl1 Rb1 3.544(3) 1_545 ?
Cl2 Rb1 3.383(3) 4_556 ?
Cl2 Rb1 3.545(3) 1_645 ?
Cl2 Rb1 3.914(3) 1_545 ?
S1 O2 1.463(8) . ?
S1 O3 1.468(8) . ?
S1 O4 1.475(7) . ?
S1 O1 1.532(8) . ?
S1 Rb1 3.592(2) 3_645 ?
S1 Rb1 3.668(2) 1_545 ?
O1 Rb1 2.956(8) 1_545 ?
O2 Rb1 3.121(9) 3_645 ?
O4 Sb1 2.535(7) 1_455 ?
O4 Rb1 2.962(7) 3_645 ?
O4 Rb1 3.087(7) 1_545 ?

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
O1 Sb1 Cl2 83.3(2) . . ?
O1 Sb1 Cl1 86.7(2) . . ?
Cl2 Sb1 Cl1 91.96(9) . . ?
O1 Sb1 O4 158.7(3) . 1_655 ?
Cl2 Sb1 O4 80.91(18) . 1_655 ?
Cl1 Sb1 O4 79.65(17) . 1_655 ?
O1 Sb1 Rb1 39.1(2) . 1_545 ?
Cl2 Sb1 Rb1 64.76(7) . 1_545 ?
Cl1 Sb1 Rb1 55.84(7) . 1_545 ?
O4 Sb1 Rb1 120.13(16) 1_655 1_545 ?
O2 Rb1 O1 141.5(2) . 1_565 ?
O2 Rb1 O4 70.8(2) . 3_655 ?
O1 Rb1 O4 122.0(2) 1_565 3_655 ?
O2 Rb1 O4 170.6(2) . 1_565 ?
O1 Rb1 O4 47.02(19) 1_565 1_565 ?
O4 Rb1 O4 108.83(17) 3_655 1_565 ?
O2 Rb1 O2 110.15(19) . 3_655 ?
O1 Rb1 O2 101.7(2) 1_565 3_655 ?
O4 Rb1 O2 47.13(19) 3_655 3_655 ?
O4 Rb1 O2 65.81(19) 1_565 3_655 ?
O2 Rb1 Cl2 83.72(18) . 4_456 ?
O1 Rb1 Cl2 69.99(15) 1_565 4_456 ?
O4 Rb1 Cl2 149.98(15) 3_655 4_456 ?
O4 Rb1 Cl2 98.90(14) 1_565 4_456 ?
O2 Rb1 Cl2 162.87(15) 3_655 4_456 ?
O2 Rb1 Cl1 73.19(18) . 3_655 ?
O1 Rb1 Cl1 142.90(16) 1_565 3_655 ?
O4 Rb1 Cl1 74.27(15) 3_655 3_655 ?
O4 Rb1 Cl1 97.54(14) 1_565 3_655 ?
O2 Rb1 Cl1 63.24(16) 3_655 3_655 ?
Cl2 Rb1 Cl1 113.94(7) 4_456 3_655 ?
O2 Rb1 Cl1 115.95(17) . 1_565 ?
O1 Rb1 Cl1 56.89(15) 1_565 1_565 ?
O4 Rb1 Cl1 65.58(15) 3_655 1_565 ?
O4 Rb1 Cl1 71.25(14) 1_565 1_565 ?
O2 Rb1 Cl1 68.76(16) 3_655 1_565 ?
Cl2 Rb1 Cl1 115.07(7) 4_456 1_565 ?
Cl1 Rb1 Cl1 130.81(4) 3_655 1_565 ?
O2 Rb1 Cl2 116.68(17) . 1_465 ?
O1 Rb1 Cl2 78.87(15) 1_565 1_465 ?
O4 Rb1 Cl2 138.81(15) 3_655 1_465 ?
O4 Rb1 Cl2 57.05(14) 1_565 1_465 ?
O2 Rb1 Cl2 97.04(16) 3_655 1_465 ?
Cl2 Rb1 Cl2 67.02(5) 4_456 1_465 ?
Cl1 Rb1 Cl2 70.39(7) 3_655 1_465 ?
Cl1 Rb1 Cl2 127.17(6) 1_565 1_465 ?
O2 Rb1 S1 88.81(17) . 3_655 ?
O1 Rb1 S1 116.23(15) 1_565 3_655 ?
O4 Rb1 S1 23.59(14) 3_655 3_655 ?
O4 Rb1 S1 88.57(14) 1_565 3_655 ?
O2 Rb1 S1 23.88(14) 3_655 3_655 ?
Cl2 Rb1 S1 172.51(6) 4_456 3_655 ?
Cl1 Rb1 S1 64.06(6) 3_655 3_655 ?
Cl1 Rb1 S1 67.84(6) 1_565 3_655 ?
Cl2 Rb1 S1 117.33(7) 1_465 3_655 ?
O2 Rb1 S1 164.92(18) . 1_565 ?
O1 Rb1 S1 23.79(15) 1_565 1_565 ?
O4 Rb1 S1 118.02(15) 3_655 1_565 ?
O4 Rb1 S1 23.24(13) 1_565 1_565 ?
O2 Rb1 S1 83.60(14) 3_655 1_565 ?
Cl2 Rb1 S1 83.98(6) 4_456 1_565 ?
Cl1 Rb1 S1 120.06(7) 3_655 1_565 ?
Cl1 Rb1 S1 62.24(6) 1_565 1_565 ?
Cl2 Rb1 S1 65.81(6) 1_465 1_565 ?
S1 Rb1 S1 103.31(6) 3_655 1_565 ?
O2 Rb1 S1 17.97(16) . . ?
O1 Rb1 S1 141.55(15) 1_565 . ?
O4 Rb1 S1 85.03(14) 3_655 . ?
O4 Rb1 S1 155.07(14) 1_565 . ?
O2 Rb1 S1 116.55(15) 3_655 . ?
Cl2 Rb1 S1 73.82(6) 4_456 . ?
Cl1 Rb1 S1 65.58(6) 3_655 . ?
Cl1 Rb1 S1 133.60(7) 1_565 . ?
Cl2 Rb1 S1 98.77(6) 1_465 . ?
S1 Rb1 S1 99.11(6) 3_655 . ?
S1 Rb1 S1 156.87(7) 1_565 . ?
Sb1 Cl1 Rb1 107.37(9) . 3_645 ?
Sb1 Cl1 Rb1 89.48(8) . 1_545 ?
Rb1 Cl1 Rb1 84.16(6) 3_645 1_545 ?
Sb1 Cl2 Rb1 118.25(10) . 4_556 ?
Sb1 Cl2 Rb1 104.20(9) . 1_645 ?
Rb1 Cl2 Rb1 119.82(8) 4_556 1_645 ?
Sb1 Cl2 Rb1 81.83(8) . 1_545 ?
Rb1 Cl2 Rb1 110.27(8) 4_556 1_545 ?
Rb1 Cl2 Rb1 116.53(7) 1_645 1_545 ?
O2 S1 O3 113.1(5) . . ?
O2 S1 O4 112.1(5) . . ?
O3 S1 O4 109.7(5) . . ?
O2 S1 O1 105.6(4) . . ?
O3 S1 O1 109.4(4) . . ?
O4 S1 O1 106.8(4) . . ?
O2 S1 Rb1 59.7(3) . 3_645 ?
O3 S1 Rb1 140.3(4) . 3_645 ?
O4 S1 Rb1 53.5(3) . 3_645 ?
O1 S1 Rb1 110.1(3) . 3_645 ?
O2 S1 Rb1 123.8(3) . 1_545 ?
O3 S1 Rb1 122.7(4) . 1_545 ?
O4 S1 Rb1 55.7(3) . 1_545 ?
O1 S1 Rb1 51.1(3) . 1_545 ?
Rb1 S1 Rb1 80.23(5) 3_645 1_545 ?
O2 S1 Rb1 37.1(3) . . ?
O3 S1 Rb1 79.1(4) . . ?
O4 S1 Rb1 112.9(3) . . ?
O1 S1 Rb1 133.6(3) . . ?
Rb1 S1 Rb1 77.34(5) 3_645 . ?
Rb1 S1 Rb1 156.87(7) 1_545 . ?
S1 O1 Sb1 112.5(4) . . ?
S1 O1 Rb1 105.1(3) . 1_545 ?
Sb1 O1 Rb1 114.0(3) . 1_545 ?
S1 O2 Rb1 125.0(5) . . ?
S1 O2 Rb1 96.4(4) . 3_645 ?
Rb1 O2 Rb1 102.9(2) . 3_645 ?
S1 O4 Sb1 111.2(4) . 1_455 ?
S1 O4 Rb1 102.9(3) . 3_645 ?
Sb1 O4 Rb1 123.3(3) 1_455 3_645 ?
S1 O4 Rb1 101.1(3) . 1_545 ?
Sb1 O4 Rb1 114.3(2) 1_455 1_545 ?
Rb1 O4 Rb1 101.3(2) 3_645 1_545 ?

_refine_diff_density_max         1.283
_refine_diff_density_min         -3.162
_refine_diff_density_rms         0.542

