# 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_2477_0m
_database_code_depnum_ccdc_archive 'CCDC 1866482'
_audit_update_record             
;
2018-09-25 deposited with the CCDC.
2019-01-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Mn S8 Sn2 Sr3'
_chemical_formula_weight         811.66

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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Cubic
_symmetry_space_group_name_H-M   I-43d

loop_
_symmetry_equiv_pos_as_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                   14.2287(6)
_cell_length_b                   14.2287(6)
_cell_length_c                   14.2287(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2880.7(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    292(2)
_cell_measurement_reflns_used    9938
_cell_measurement_theta_min      2.84
_cell_measurement_theta_max      34.49

_exptl_crystal_description       bulk
_exptl_crystal_colour            'deep green'
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.743
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2936
_exptl_absorpt_coefficient_mu    16.412
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4525
_exptl_absorpt_correction_T_max  0.7469
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      292(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'bruker d8 quest'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            29239
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_sigmaI/netI    0.0104
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.51
_diffrn_reflns_theta_max         24.98
_reflns_number_total             425
_reflns_number_gt                424
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0103P)²+13.4369P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.046(9)
_refine_ls_number_reflns         425
_refine_ls_number_parameters     24
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0104
_refine_ls_R_factor_gt           0.0104
_refine_ls_wR_factor_ref         0.0247
_refine_ls_wR_factor_gt          0.0247
_refine_ls_goodness_of_fit_ref   0.960
_refine_ls_restrained_S_all      0.960
_refine_ls_shift/su_max          0.001
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.479517(14) 0.520483(14) 1.020483(14) 0.01282(10) Uani 1 3 d S . .
Sr Sr 0.5000 0.2500 0.98290(3) 0.02564(13) Uani 1 2 d S . .
Mn Mn 0.5000 0.7500 0.8750 0.0156(3) Uani 0.65 4 d SP . .
S4 S 0.38442(5) 0.61558(5) 1.11558(5) 0.0178(3) Uani 1 3 d S . .
S5 S 0.58857(5) 0.60996(5) 0.92819(5) 0.01413(17) 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
Sn1 S4 2.3437(13) . ?
Sn1 S5 2.3986(8) 10_646 ?
Sn1 S5 2.3986(8) 7_665 ?
Sn1 S5 2.3986(8) . ?
Sn1 Sr 3.8965(3) 7_665 ?
Sn1 Sr 3.8965(3) . ?
Sn1 Sr 3.8965(3) 33_545 ?
Sr S4 3.0247(6) 37_444 ?
Sr S4 3.0247(6) 14_654 ?
Sr S5 3.0966(8) 7_665 ?
Sr S5 3.0966(8) 29_445 ?
Sr S5 3.1481(8) 35_456 ?
Sr S5 3.1481(8) 10_646 ?
Sr S5 3.3644(9) 42_536 ?
Sr S5 3.3644(9) 20_466 ?
Sr Sn1 3.8965(3) 26_554 ?
Sr Mn 3.98448(17) 35_456 ?
Sr Mn 3.98448(17) 33_445 ?
Mn S5 2.4761(8) 40_546 ?
Mn S5 2.4761(8) 15_466 ?
Mn S5 2.4761(8) . ?
Mn S5 2.4761(8) 26_564 ?
Mn Sr 3.98448(17) 19_665 ?
Mn Sr 3.98448(18) 7_665 ?
Mn Sr 3.98448(17) 41_445 ?
Mn Sr 3.98448(16) 29_455 ?
S4 Sr 3.0247(6) 13 ?
S4 Sr 3.0247(6) 41_445 ?
S4 Sr 3.0247(6) 47_546 ?
S5 Sr 3.0966(8) 33_545 ?
S5 Sr 3.1481(8) 7_665 ?
S5 Sr 3.3644(9) 19_665 ?

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 Sn1 S5 112.528(19) . 10_646 ?
S4 Sn1 S5 112.528(19) . 7_665 ?
S5 Sn1 S5 106.25(2) 10_646 7_665 ?
S4 Sn1 S5 112.528(19) . . ?
S5 Sn1 S5 106.25(2) 10_646 . ?
S5 Sn1 S5 106.25(2) 7_665 . ?
S4 Sn1 Sr 133.843(5) . 7_665 ?
S5 Sn1 Sr 52.623(19) 10_646 7_665 ?
S5 Sn1 Sr 113.62(2) 7_665 7_665 ?
S5 Sn1 Sr 53.853(19) . 7_665 ?
S4 Sn1 Sr 133.843(5) . . ?
S5 Sn1 Sr 53.853(18) 10_646 . ?
S5 Sn1 Sr 52.623(19) 7_665 . ?
S5 Sn1 Sr 113.62(2) . . ?
Sr Sn1 Sr 77.308(8) 7_665 . ?
S4 Sn1 Sr 133.843(5) . 33_545 ?
S5 Sn1 Sr 113.62(2) 10_646 33_545 ?
S5 Sn1 Sr 53.853(19) 7_665 33_545 ?
S5 Sn1 Sr 52.623(19) . 33_545 ?
Sr Sn1 Sr 77.308(8) 7_665 33_545 ?
Sr Sn1 Sr 77.308(8) . 33_545 ?
S4 Sr S4 113.01(3) 37_444 14_654 ?
S4 Sr S5 159.09(2) 37_444 7_665 ?
S4 Sr S5 73.16(2) 14_654 7_665 ?
S4 Sr S5 73.16(2) 37_444 29_445 ?
S4 Sr S5 159.09(2) 14_654 29_445 ?
S5 Sr S5 108.55(3) 7_665 29_445 ?
S4 Sr S5 72.43(2) 37_444 35_456 ?
S4 Sr S5 86.87(3) 14_654 35_456 ?
S5 Sr S5 128.46(2) 7_665 35_456 ?
S5 Sr S5 75.83(3) 29_445 35_456 ?
S4 Sr S5 86.87(3) 37_444 10_646 ?
S4 Sr S5 72.43(2) 14_654 10_646 ?
S5 Sr S5 75.83(3) 7_665 10_646 ?
S5 Sr S5 128.46(2) 29_445 10_646 ?
S5 Sr S5 142.31(3) 35_456 10_646 ?
S4 Sr S5 129.29(3) 37_444 42_536 ?
S4 Sr S5 95.750(14) 14_654 42_536 ?
S5 Sr S5 67.168(11) 7_665 42_536 ?
S5 Sr S5 67.168(11) 29_445 42_536 ?
S5 Sr S5 68.33(2) 35_456 42_536 ?
S5 Sr S5 143.00(3) 10_646 42_536 ?
S4 Sr S5 95.750(14) 37_444 20_466 ?
S4 Sr S5 129.29(3) 14_654 20_466 ?
S5 Sr S5 67.168(11) 7_665 20_466 ?
S5 Sr S5 67.168(11) 29_445 20_466 ?
S5 Sr S5 143.00(3) 35_456 20_466 ?
S5 Sr S5 68.33(2) 10_646 20_466 ?
S5 Sr S5 96.70(3) 42_536 20_466 ?
S4 Sr Sn1 124.44(2) 37_444 . ?
S4 Sr Sn1 65.54(2) 14_654 . ?
S5 Sr Sn1 37.992(14) 7_665 . ?
S5 Sr Sn1 128.889(18) 29_445 . ?
S5 Sr Sn1 151.281(15) 35_456 . ?
S5 Sr Sn1 37.972(14) 10_646 . ?
S5 Sr Sn1 105.060(15) 42_536 . ?
S5 Sr Sn1 63.752(13) 20_466 . ?
S4 Sr Sn1 65.54(2) 37_444 26_554 ?
S4 Sr Sn1 124.44(2) 14_654 26_554 ?
S5 Sr Sn1 128.890(18) 7_665 26_554 ?
S5 Sr Sn1 37.992(14) 29_445 26_554 ?
S5 Sr Sn1 37.972(14) 35_456 26_554 ?
S5 Sr Sn1 151.281(15) 10_646 26_554 ?
S5 Sr Sn1 63.752(13) 42_536 26_554 ?
S5 Sr Sn1 105.060(15) 20_466 26_554 ?
Sn1 Sr Sn1 164.222(13) . 26_554 ?
S4 Sr Mn 110.825(18) 37_444 35_456 ?
S4 Sr Mn 73.256(16) 14_654 35_456 ?
S5 Sr Mn 90.049(14) 7_665 35_456 ?
S5 Sr Mn 85.861(14) 29_445 35_456 ?
S5 Sr Mn 38.419(14) 35_456 35_456 ?
S5 Sr Mn 145.381(15) 10_646 35_456 ?
S5 Sr Mn 38.219(13) 42_536 35_456 ?
S5 Sr Mn 134.787(18) 20_466 35_456 ?
Sn1 Sr Mn 119.953(3) . 35_456 ?
Sn1 Sr Mn 58.932(3) 26_554 35_456 ?
S4 Sr Mn 73.256(16) 37_444 33_445 ?
S4 Sr Mn 110.825(18) 14_654 33_445 ?
S5 Sr Mn 85.861(14) 7_665 33_445 ?
S5 Sr Mn 90.049(14) 29_445 33_445 ?
S5 Sr Mn 145.381(15) 35_456 33_445 ?
S5 Sr Mn 38.419(14) 10_646 33_445 ?
S5 Sr Mn 134.787(18) 42_536 33_445 ?
S5 Sr Mn 38.219(13) 20_466 33_445 ?
Sn1 Sr Mn 58.932(3) . 33_445 ?
Sn1 Sr Mn 119.953(3) 26_554 33_445 ?
Mn Sr Mn 172.997(13) 35_456 33_445 ?
S5 Mn S5 144.41(3) 40_546 15_466 ?
S5 Mn S5 95.360(10) 40_546 . ?
S5 Mn S5 95.360(10) 15_466 . ?
S5 Mn S5 95.360(10) 40_546 26_564 ?
S5 Mn S5 95.360(10) 15_466 26_564 ?
S5 Mn S5 144.41(3) . 26_564 ?
S5 Mn Sr 52.189(17) 40_546 19_665 ?
S5 Mn Sr 152.364(19) 15_466 19_665 ?
S5 Mn Sr 57.20(2) . 19_665 ?
S5 Mn Sr 105.593(19) 26_564 19_665 ?
S5 Mn Sr 105.593(19) 40_546 7_665 ?
S5 Mn Sr 57.20(2) 15_466 7_665 ?
S5 Mn Sr 52.189(18) . 7_665 ?
S5 Mn Sr 152.36(2) 26_564 7_665 ?
Sr Mn Sr 101.5 19_665 7_665 ?
S5 Mn Sr 152.364(19) 40_546 41_445 ?
S5 Mn Sr 52.189(17) 15_466 41_445 ?
S5 Mn Sr 105.593(19) . 41_445 ?
S5 Mn Sr 57.20(2) 26_564 41_445 ?
Sr Mn Sr 127.0 19_665 41_445 ?
Sr Mn Sr 101.5 7_665 41_445 ?
S5 Mn Sr 57.20(2) 40_546 29_455 ?
S5 Mn Sr 105.593(19) 15_466 29_455 ?
S5 Mn Sr 152.36(2) . 29_455 ?
S5 Mn Sr 52.189(18) 26_564 29_455 ?
Sr Mn Sr 101.5 19_665 29_455 ?
Sr Mn Sr 127.0 7_665 29_455 ?
Sr Mn Sr 101.5 41_445 29_455 ?
Sn1 S4 Sr 111.70(2) . 13 ?
Sn1 S4 Sr 111.70(2) . 41_445 ?
Sr S4 Sr 107.15(2) 13 41_445 ?
Sn1 S4 Sr 111.70(2) . 47_546 ?
Sr S4 Sr 107.15(2) 13 47_546 ?
Sr S4 Sr 107.15(2) 41_445 47_546 ?
Sn1 S5 Mn 105.38(3) . . ?
Sn1 S5 Sr 89.39(2) . 33_545 ?
Mn S5 Sr 161.48(3) . 33_545 ?
Sn1 S5 Sr 88.17(2) . 7_665 ?
Mn S5 Sr 89.39(2) . 7_665 ?
Sr S5 Sr 102.43(2) 33_545 7_665 ?
Sn1 S5 Sr 128.91(3) . 19_665 ?
Mn S5 Sr 84.58(2) . 19_665 ?
Sr S5 Sr 77.37(2) 33_545 19_665 ?
Sr S5 Sr 142.70(3) 7_665 19_665 ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        24.98
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.299
_refine_diff_density_min         -0.270
_refine_diff_density_rms         0.066
