# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_2021317_0m_a_a_a
_audit_block_doi                 10.25505/fiz.icsd.cc29kjt7
_database_code_depnum_ccdc_archive 'CCDC 2132019'
loop_
_audit_author_name
_audit_author_address
CYS
;Tianjin University of Technology
China
;
_audit_update_record             
;
2021-12-31 deposited with the CCDC.	2022-04-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'O S6 Sn2 Sr2 Zn'
_chemical_formula_weight         686.35

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'
S S 0.1246 0.1234 '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'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           113
_space_group_name_H-M_alt        'P -4 21 m'
_space_group_name_Hall           'P -4 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, -y, z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'

_cell_length_a                   9.664
_cell_length_b                   9.664
_cell_length_c                   6.330
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     591.1
_cell_formula_units_Z            2
_cell_measurement_temperature    299(2)
_cell_measurement_reflns_used    2712
_cell_measurement_theta_min      2.98
_cell_measurement_theta_max      27.45

_exptl_crystal_description       bulk
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.856
_exptl_crystal_F_000             620
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    16.140
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6073
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      299(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6026
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         2.981
_diffrn_reflns_theta_max         27.467
_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             738
_reflns_number_gt                699
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.673
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0108P)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 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   1.001(17)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         738
_refine_ls_number_parameters     35
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0243
_refine_ls_R_factor_gt           0.0207
_refine_ls_wR_factor_ref         0.0357
_refine_ls_wR_factor_gt          0.0346
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_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
Sn1 Sn 0.36642(4) 0.86642(4) 0.42941(8) 0.01133(14) Uani 1 2 d S T P . .
Sr2 Sr 0.65705(5) 0.84295(5) 0.00844(13) 0.01520(19) Uani 1 2 d S T P . .
Zn3 Zn 0.500000 0.500000 0.500000 0.0138(3) Uani 1 4 d S T P . .
S4 S 0.36602(16) 0.86602(16) 0.7960(3) 0.0146(4) Uani 1 2 d S T P . .
S5 S 0.43632(17) 0.66416(16) 0.2479(3) 0.0151(4) Uani 1 1 d . . . . .
O6 O 0.500000 1.000000 0.2894(13) 0.015(2) Uani 1 4 d S T P . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Sn1 0.01145(18) 0.01145(18) 0.0111(3) 0.00061(17) 0.00061(17) -0.0005(2)
Sr2 0.0148(2) 0.0148(2) 0.0160(4) 0.0000(2) 0.0000(2) 0.0016(3)
Zn3 0.0136(4) 0.0136(4) 0.0143(8) 0.000 0.000 0.000
S4 0.0163(7) 0.0163(7) 0.0111(10) 0.0001(7) 0.0001(7) -0.0031(11)
S5 0.0199(8) 0.0121(8) 0.0133(9) -0.0001(7) -0.0005(7) 0.0027(7)
O6 0.018(3) 0.018(3) 0.011(5) 0.000 0.000 -0.009(4)

_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 O6 2.029(4) . ?
Sn1 S4 2.321(2) . ?
Sn1 S5 2.3658(16) 8_455 ?
Sn1 S5 2.3658(16) . ?
Sn1 Sr2 3.8782(9) . ?
Sn1 Sr2 3.8782(9) 2_675 ?
Sn1 Sr2 3.9835(10) 4_655 ?
Sr2 O6 2.788(5) . ?
Sr2 S4 3.113(2) 3_566 ?
Sr2 S4 3.1253(17) 1_554 ?
Sr2 S4 3.1253(17) 2_674 ?
Sr2 S5 3.1357(17) 7_665 ?
Sr2 S5 3.1357(17) . ?
Sr2 S5 3.1498(17) 3_565 ?
Sr2 S5 3.1498(17) 6_565 ?
Sr2 Sr2 4.2928(15) 2_675 ?
Zn3 S5 2.3328(16) 3_566 ?
Zn3 S5 2.3328(16) 2_665 ?
Zn3 S5 2.3328(16) 4_656 ?
Zn3 S5 2.3328(16) . ?

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
O6 Sn1 S4 116.0(2) . . ?
O6 Sn1 S5 97.58(14) . 8_455 ?
S4 Sn1 S5 119.00(5) . 8_455 ?
O6 Sn1 S5 97.58(13) . . ?
S4 Sn1 S5 119.00(5) . . ?
S5 Sn1 S5 103.65(8) 8_455 . ?
O6 Sn1 Sr2 43.66(13) . . ?
S4 Sn1 Sr2 133.49(4) . . ?
S5 Sn1 Sr2 106.34(5) 8_455 . ?
S5 Sn1 Sr2 53.93(4) . . ?
O6 Sn1 Sr2 43.66(13) . 2_675 ?
S4 Sn1 Sr2 133.49(4) . 2_675 ?
S5 Sn1 Sr2 53.93(4) 8_455 2_675 ?
S5 Sn1 Sr2 106.34(5) . 2_675 ?
Sr2 Sn1 Sr2 67.21(2) . 2_675 ?
O6 Sn1 Sr2 110.0(2) . 4_655 ?
S4 Sn1 Sr2 133.95(6) . 4_655 ?
S5 Sn1 Sr2 52.23(4) 8_455 4_655 ?
S5 Sn1 Sr2 52.23(4) . 4_655 ?
Sr2 Sn1 Sr2 81.959(11) . 4_655 ?
Sr2 Sn1 Sr2 81.959(11) 2_675 4_655 ?
O6 Sr2 S4 116.92(14) . 3_566 ?
O6 Sr2 S4 75.27(11) . 1_554 ?
S4 Sr2 S4 143.25(3) 3_566 1_554 ?
O6 Sr2 S4 75.27(11) . 2_674 ?
S4 Sr2 S4 143.25(3) 3_566 2_674 ?
S4 Sr2 S4 71.73(7) 1_554 2_674 ?
O6 Sr2 S5 67.74(6) . 7_665 ?
S4 Sr2 S5 83.78(4) 3_566 7_665 ?
S4 Sr2 S5 130.94(5) 1_554 7_665 ?
S4 Sr2 S5 68.60(5) 2_674 7_665 ?
O6 Sr2 S5 67.74(6) . . ?
S4 Sr2 S5 83.78(4) 3_566 . ?
S4 Sr2 S5 68.60(5) 1_554 . ?
S4 Sr2 S5 130.94(5) 2_674 . ?
S5 Sr2 S5 121.07(7) 7_665 . ?
O6 Sr2 S5 143.81(3) . 3_565 ?
S4 Sr2 S5 68.58(4) 3_566 3_565 ?
S4 Sr2 S5 81.90(4) 1_554 3_565 ?
S4 Sr2 S5 123.44(5) 2_674 3_565 ?
S5 Sr2 S5 145.07(3) 7_665 3_565 ?
S5 Sr2 S5 77.98(6) . 3_565 ?
O6 Sr2 S5 143.81(3) . 6_565 ?
S4 Sr2 S5 68.58(4) 3_566 6_565 ?
S4 Sr2 S5 123.44(5) 1_554 6_565 ?
S4 Sr2 S5 81.90(4) 2_674 6_565 ?
S5 Sr2 S5 77.98(6) 7_665 6_565 ?
S5 Sr2 S5 145.07(3) . 6_565 ?
S5 Sr2 S5 72.38(6) 3_565 6_565 ?
O6 Sr2 Sn1 30.17(5) . 2_675 ?
S4 Sr2 Sn1 103.57(4) 3_566 2_675 ?
S4 Sr2 Sn1 101.03(3) 1_554 2_675 ?
S4 Sr2 Sn1 68.88(4) 2_674 2_675 ?
S5 Sr2 Sn1 37.58(3) 7_665 2_675 ?
S5 Sr2 Sn1 91.56(4) . 2_675 ?
S5 Sr2 Sn1 167.36(4) 3_565 2_675 ?
S5 Sr2 Sn1 114.82(3) 6_565 2_675 ?
O6 Sr2 Sn1 30.17(5) . . ?
S4 Sr2 Sn1 103.57(4) 3_566 . ?
S4 Sr2 Sn1 68.88(4) 1_554 . ?
S4 Sr2 Sn1 101.03(3) 2_674 . ?
S5 Sr2 Sn1 91.56(4) 7_665 . ?
S5 Sr2 Sn1 37.58(3) . . ?
S5 Sr2 Sn1 114.82(3) 3_565 . ?
S5 Sr2 Sn1 167.36(4) 6_565 . ?
Sn1 Sr2 Sn1 56.166(19) 2_675 . ?
O6 Sr2 Sn1 175.56(13) . 3_565 ?
S4 Sr2 Sn1 67.52(4) 3_566 3_565 ?
S4 Sr2 Sn1 101.19(3) 1_554 3_565 ?
S4 Sr2 Sn1 101.19(4) 2_674 3_565 ?
S5 Sr2 Sn1 113.70(3) 7_665 3_565 ?
S5 Sr2 Sn1 113.70(3) . 3_565 ?
S5 Sr2 Sn1 36.42(3) 3_565 3_565 ?
S5 Sr2 Sn1 36.42(3) 6_565 3_565 ?
Sn1 Sr2 Sn1 151.113(9) 2_675 3_565 ?
Sn1 Sr2 Sn1 151.113(9) . 3_565 ?
O6 Sr2 Sr2 39.65(13) . 2_675 ?
S4 Sr2 Sr2 156.57(4) 3_566 2_675 ?
S4 Sr2 Sr2 46.62(3) 1_554 2_675 ?
S4 Sr2 Sr2 46.62(3) 2_674 2_675 ?
S5 Sr2 Sr2 84.76(3) 7_665 2_675 ?
S5 Sr2 Sr2 84.76(3) . 2_675 ?
S5 Sr2 Sr2 128.41(3) 3_565 2_675 ?
S5 Sr2 Sr2 128.41(3) 6_565 2_675 ?
Sn1 Sr2 Sr2 56.396(12) 2_675 2_675 ?
Sn1 Sr2 Sr2 56.396(12) . 2_675 ?
Sn1 Sr2 Sr2 135.914(14) 3_565 2_675 ?
S5 Zn3 S5 117.90(4) 3_566 2_665 ?
S5 Zn3 S5 93.67(8) 3_566 4_656 ?
S5 Zn3 S5 117.90(4) 2_665 4_656 ?
S5 Zn3 S5 117.90(4) 3_566 . ?
S5 Zn3 S5 93.67(8) 2_665 . ?
S5 Zn3 S5 117.90(4) 4_656 . ?
Sn1 S4 Sr2 113.56(8) . 4_656 ?
Sn1 S4 Sr2 115.40(6) . 1_556 ?
Sr2 S4 Sr2 111.50(5) 4_656 1_556 ?
Sn1 S4 Sr2 115.40(6) . 2_676 ?
Sr2 S4 Sr2 111.50(5) 4_656 2_676 ?
Sr2 S4 Sr2 86.75(6) 1_556 2_676 ?
Zn3 S5 Sn1 107.75(7) . . ?
Zn3 S5 Sr2 121.73(6) . . ?
Sn1 S5 Sr2 88.50(5) . . ?
Zn3 S5 Sr2 124.30(6) . 4_655 ?
Sn1 S5 Sr2 91.35(5) . 4_655 ?
Sr2 S5 Sr2 110.24(5) . 4_655 ?
Sn1 O6 Sn1 128.2(4) 2_675 . ?
Sn1 O6 Sr2 106.17(8) 2_675 . ?
Sn1 O6 Sr2 106.18(8) . . ?
Sn1 O6 Sr2 106.17(8) 2_675 2_675 ?
Sn1 O6 Sr2 106.18(8) . 2_675 ?
Sr2 O6 Sr2 100.7(3) . 2_675 ?

_refine_diff_density_max         0.859
_refine_diff_density_min         -0.473
_refine_diff_density_rms         0.126

_shelx_res_file                  
;
TITL 2021317_0m_a_a_a.res in P-42(1)m
    2021317_0m_a_a_a.res
    created by SHELXL-2018/3 at 09:56:34 on 08-May-2021
REM Old TITL 2021317_0m_a_a.res in P-42(1)m
REM SHELXT solution in P-42(1)m
REM R1 0.096,  Rweak 0.034,  Alpha 0.000,  Orientation as input
REM Flack x =  0.292 ( 0.034 ) from Parsons' quotients
REM Formula found by SHELXT:  O7 S3 Zn2
CELL  0.71073   9.6639   9.6639   6.3298   90.000   90.000   90.000
ZERR    2.000   0.0000   0.0000   0.0000    0.000    0.000    0.000
LATT -1
SYMM -X, -Y, Z
SYMM Y, -X, -Z
SYMM -Y, X, -Z
SYMM 1/2-X, 1/2+Y, -Z
SYMM 1/2+X, 1/2-Y, -Z
SYMM 1/2-Y, 1/2-X, Z
SYMM 1/2+Y, 1/2+X, Z
SFAC O S SN SR ZN
UNIT 2 12 4 4 2
TEMP 25.850
L.S. 10
BOND $H
acta
TWIN
LIST 4
FMAP 2
PLAN 20
WGHT    0.010800
BASF   1.00100
FVAR       0.40629
SN1   3    0.366417    0.866417    0.429407    10.50000    0.01145    0.01145 =
         0.01110    0.00061    0.00061   -0.00048
SR2   4    0.657051    0.842949    0.008439    10.50000    0.01478    0.01478 =
         0.01603    0.00000    0.00000    0.00157
ZN3   5    0.500000    0.500000    0.500000    10.25000    0.01355    0.01355 =
         0.01427    0.00000    0.00000    0.00000
S4    2    0.366022    0.866022    0.796018    10.50000    0.01632    0.01632 =
         0.01114    0.00009    0.00009   -0.00306
S5    2    0.436323    0.664160    0.247884    11.00000    0.01991    0.01208 =
         0.01330   -0.00006   -0.00046    0.00266
O6    1    0.500000    1.000000    0.289441    10.25000    0.01754    0.01754 =
         0.01109    0.00000    0.00000   -0.00858
HKLF 4




REM  2021317_0m_a_a_a.res in P-42(1)m
REM wR2 = 0.035686, GooF = S = 1.04385, Restrained GooF = 1.04385 for all data
REM R1 = 0.020743 for 699 Fo > 4sig(Fo) and 0.024328 for all 738 data
REM 35 parameters refined using 0 restraints

END

WGHT      0.0089      0.0000

REM Highest difference peak  0.859,  deepest hole -0.473,  1-sigma level  0.126
Q1    1   0.3682  0.8682  0.5899  10.50000  0.05    0.86
Q2    1   0.3936  0.6765  0.0788  11.00000  0.05    0.59
Q3    1   0.5000  1.0000  0.0619  10.25000  0.05    0.58
Q4    1   0.1852  0.6852  0.5065  10.50000  0.05    0.56
Q5    1   0.6459  0.8541  0.1858  10.50000  0.05    0.49
Q6    1   0.4674  1.0326  0.2093  10.50000  0.05    0.49
Q7    1   0.5932  0.9068  0.1330  10.50000  0.05    0.48
Q8    1   0.3392  0.6397  0.4183  11.00000  0.05    0.45
Q9    1   0.6546  0.8454 -0.1445  10.50000  0.05    0.44
Q10   1   0.3819  1.1181  0.5848  10.50000  0.05    0.43
Q11   1   0.4786  1.0485  0.3703  11.00000  0.05    0.43
Q12   1   0.4528  0.6362  0.3744  11.00000  0.05    0.42
Q13   1   0.8600  0.8577  0.0943  11.00000  0.05    0.42
Q14   1   0.1805  0.8350  0.6333  11.00000  0.05    0.41
Q15   1   0.4534  0.6143 -0.0966  11.00000  0.05    0.40
Q16   1   0.3595  0.8595  0.3091  10.50000  0.05    0.39
Q17   1   0.7644  0.8791  0.1200  11.00000  0.05    0.39
Q18   1   0.3968  1.0701  0.7163  11.00000  0.05    0.38
Q19   1   0.5581  1.0581  0.2946  10.50000  0.05    0.38
Q20   1   0.4550  0.8922  0.8352  11.00000  0.05    0.38
;
_shelx_res_checksum              14466
