# Electronic Supplementary Material (ESI) for RSC Advances.
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2159655'
loop_
_audit_author_name
_audit_author_address
Wu
;Hebei university
China
;
_audit_update_record             
;
2022-03-17 deposited with the CCDC.	2022-05-13 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            'Cd Ge2 O S6 Sr2'
_chemical_formula_weight         641.18

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'
Ge Ge 0.1547 1.8001 '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'
Cd Cd -0.8075 1.2024 '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                   9.6080(2)
_cell_length_b                   9.6080(2)
_cell_length_c                   6.2085(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     573.13(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    4446
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      27.47

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.715
_exptl_crystal_F_000             584
_exptl_transmission_factor_min   0.4507
_exptl_transmission_factor_max   0.7456
_exptl_crystal_size_max          0.127
_exptl_crystal_size_mid          0.116
_exptl_crystal_size_min          0.054
_exptl_absorpt_coefficient_mu    17.296
_shelx_estimated_absorpt_T_min   0.4507
_shelx_estimated_absorpt_T_max   0.7456
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4992
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_av_R_equivalents  0.0269
_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         2.998
_diffrn_reflns_theta_max         27.473
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_point_group_measured_fraction_full 0.965
_reflns_number_total             691
_reflns_number_gt                684
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.630
_reflns_Friedel_fraction_max     0.930
_reflns_Friedel_fraction_full    0.933

_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   none
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.0165(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 255 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.012(6)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         691
_refine_ls_number_parameters     35
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0102
_refine_ls_R_factor_gt           0.0100
_refine_ls_wR_factor_ref         0.0232
_refine_ls_wR_factor_gt          0.0231
_refine_ls_goodness_of_fit_ref   0.877
_refine_ls_restrained_S_all      0.877
_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_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
Cd1 Cd 1.000000 0.000000 0.000000 0.01608(11) Uani 1 4 d S T P . .
Sr1 Sr 0.84374(2) 0.34374(2) 0.48848(6) 0.01564(10) Uani 1 2 d S T P . .
Ge1 Ge 0.87571(3) 0.62429(3) 0.90483(6) 0.01026(11) Uani 1 2 d S T P . .
S1 S 0.86584(7) 0.63416(7) 1.25000(14) 0.01635(19) Uani 1 2 d S T P . .
S2 S 0.81580(6) 0.06235(7) 0.26597(10) 0.01382(15) Uani 1 1 d . . . . .
O1 O 1.000000 0.500000 0.7896(5) 0.0158(7) 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
Cd1 0.01671(13) 0.01671(13) 0.01482(17) 0.000 0.000 0.000
Sr1 0.01488(12) 0.01488(12) 0.01715(17) -0.00232(9) -0.00232(9) 0.00007(12)
Ge1 0.01040(13) 0.01040(13) 0.00998(16) -0.00051(10) 0.00051(10) 0.00114(15)
S1 0.0192(3) 0.0192(3) 0.0107(4) -0.0004(2) 0.0004(2) 0.0042(4)
S2 0.0114(3) 0.0162(3) 0.0140(3) -0.0001(2) 0.0002(2) 0.0022(3)
O1 0.0170(11) 0.0170(11) 0.0134(16) 0.000 0.000 0.0059(16)

_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
Cd1 S2 2.4935(6) 4_645 ?
Cd1 S2 2.4935(6) 2_755 ?
Cd1 S2 2.4935(6) 3_665 ?
Cd1 S2 2.4935(6) . ?
Sr1 O1 2.829(2) . ?
Sr1 S2 3.0142(7) 5_656 ?
Sr1 S2 3.0142(7) 3_666 ?
Sr1 S2 3.0479(7) . ?
Sr1 S2 3.0479(7) 8_545 ?
Sr1 S1 3.1660(7) 2_764 ?
Sr1 S1 3.1660(7) 1_554 ?
Sr1 S1 3.2780(10) 3_567 ?
Sr1 Ge1 3.7473(4) 2_765 ?
Sr1 Ge1 3.8541(5) 3_566 ?
Sr1 Sr1 4.2465(6) 2_765 ?
Ge1 O1 1.8342(13) . ?
Ge1 S1 2.1472(9) . ?
Ge1 S2 2.2055(7) 5_656 ?
Ge1 S2 2.2055(7) 4_656 ?

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
S2 Cd1 S2 116.011(16) 4_645 2_755 ?
S2 Cd1 S2 97.06(3) 4_645 3_665 ?
S2 Cd1 S2 116.011(16) 2_755 3_665 ?
S2 Cd1 S2 116.011(16) 4_645 . ?
S2 Cd1 S2 97.06(3) 2_755 . ?
S2 Cd1 S2 116.011(16) 3_665 . ?
O1 Sr1 S2 64.27(2) . 5_656 ?
O1 Sr1 S2 64.27(2) . 3_666 ?
S2 Sr1 S2 116.93(3) 5_656 3_666 ?
O1 Sr1 S2 144.786(17) . . ?
S2 Sr1 S2 143.376(12) 5_656 . ?
S2 Sr1 S2 80.76(2) 3_666 . ?
O1 Sr1 S2 144.786(16) . 8_545 ?
S2 Sr1 S2 80.76(2) 5_656 8_545 ?
S2 Sr1 S2 143.376(12) 3_666 8_545 ?
S2 Sr1 S2 68.80(2) . 8_545 ?
O1 Sr1 S1 78.79(4) . 2_764 ?
S2 Sr1 S1 129.64(2) 5_656 2_764 ?
S2 Sr1 S1 69.91(2) 3_666 2_764 ?
S2 Sr1 S1 85.707(17) . 2_764 ?
S2 Sr1 S1 125.15(2) 8_545 2_764 ?
O1 Sr1 S1 78.79(4) . 1_554 ?
S2 Sr1 S1 69.91(2) 5_656 1_554 ?
S2 Sr1 S1 129.64(2) 3_666 1_554 ?
S2 Sr1 S1 125.15(2) . 1_554 ?
S2 Sr1 S1 85.707(17) 8_545 1_554 ?
S1 Sr1 S1 70.31(3) 2_764 1_554 ?
O1 Sr1 S1 108.95(5) . 3_567 ?
S2 Sr1 S1 82.250(17) 5_656 3_567 ?
S2 Sr1 S1 82.250(17) 3_666 3_567 ?
S2 Sr1 S1 68.008(18) . 3_567 ?
S2 Sr1 S1 68.008(18) 8_545 3_567 ?
S1 Sr1 S1 144.511(14) 2_764 3_567 ?
S1 Sr1 S1 144.511(14) 1_554 3_567 ?
O1 Sr1 Ge1 28.224(16) . 2_765 ?
S2 Sr1 Ge1 87.696(16) 5_656 2_765 ?
S2 Sr1 Ge1 36.055(13) 3_666 2_765 ?
S2 Sr1 Ge1 116.661(13) . 2_765 ?
S2 Sr1 Ge1 163.323(17) 8_545 2_765 ?
S1 Sr1 Ge1 71.525(16) 2_764 2_765 ?
S1 Sr1 Ge1 101.660(15) 1_554 2_765 ?
S1 Sr1 Ge1 98.659(17) 3_567 2_765 ?
O1 Sr1 Ge1 177.95(5) . 3_566 ?
S2 Sr1 Ge1 115.053(13) 5_656 3_566 ?
S2 Sr1 Ge1 115.053(13) 3_666 3_566 ?
S2 Sr1 Ge1 34.854(12) . 3_566 ?
S2 Sr1 Ge1 34.854(12) 8_545 3_566 ?
S1 Sr1 Ge1 102.860(15) 2_764 3_566 ?
S1 Sr1 Ge1 102.860(15) 1_554 3_566 ?
S1 Sr1 Ge1 69.005(17) 3_567 3_566 ?
Ge1 Sr1 Ge1 151.095(6) 2_765 3_566 ?
O1 Sr1 Sr1 41.36(5) . 2_765 ?
S2 Sr1 Sr1 82.349(13) 5_656 2_765 ?
S2 Sr1 Sr1 82.349(13) 3_666 2_765 ?
S2 Sr1 Sr1 133.590(13) . 2_765 ?
S2 Sr1 Sr1 133.590(13) 8_545 2_765 ?
S1 Sr1 Sr1 47.884(12) 2_764 2_765 ?
S1 Sr1 Sr1 47.884(13) 1_554 2_765 ?
S1 Sr1 Sr1 150.310(17) 3_567 2_765 ?
Ge1 Sr1 Sr1 55.486(6) 2_765 2_765 ?
Ge1 Sr1 Sr1 140.685(7) 3_566 2_765 ?
O1 Ge1 S1 116.54(10) . . ?
O1 Ge1 S2 100.37(6) . 5_656 ?
S1 Ge1 S2 117.06(2) . 5_656 ?
O1 Ge1 S2 100.37(6) . 4_656 ?
S1 Ge1 S2 117.06(2) . 4_656 ?
S2 Ge1 S2 102.66(4) 5_656 4_656 ?
O1 Ge1 Sr1 46.84(6) . 2_765 ?
S1 Ge1 Sr1 135.775(18) . 2_765 ?
S2 Ge1 Sr1 106.89(2) 5_656 2_765 ?
S2 Ge1 Sr1 53.548(18) 4_656 2_765 ?
O1 Ge1 Sr1 117.72(9) . 4_656 ?
S1 Ge1 Sr1 125.73(3) . 4_656 ?
S2 Ge1 Sr1 52.164(18) 5_656 4_656 ?
S2 Ge1 Sr1 52.164(19) 4_656 4_656 ?
Sr1 Ge1 Sr1 84.930(7) 2_765 4_656 ?
Ge1 S1 Sr1 115.52(3) . 2_766 ?
Ge1 S1 Sr1 115.52(3) . 1_556 ?
Sr1 S1 Sr1 84.23(2) 2_766 1_556 ?
Ge1 S1 Sr1 123.27(4) . 4_657 ?
Sr1 S1 Sr1 105.58(2) 2_766 4_657 ?
Sr1 S1 Sr1 105.58(2) 1_556 4_657 ?
Ge1 S2 Cd1 109.79(3) 3_566 . ?
Ge1 S2 Sr1 90.40(2) 3_566 4_646 ?
Cd1 S2 Sr1 121.90(2) . 4_646 ?
Ge1 S2 Sr1 92.98(2) 3_566 . ?
Cd1 S2 Sr1 116.79(2) . . ?
Sr1 S2 Sr1 115.70(2) 4_646 . ?
Ge1 O1 Ge1 134.08(19) 2_765 . ?
Ge1 O1 Sr1 104.94(4) 2_765 . ?
Ge1 O1 Sr1 104.94(4) . . ?
Ge1 O1 Sr1 104.94(4) 2_765 2_765 ?
Ge1 O1 Sr1 104.94(4) . 2_765 ?
Sr1 O1 Sr1 97.28(10) . 2_765 ?

_refine_diff_density_max         0.282
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.062

_shelx_res_file                  
;
TITL 1 in P-42(1)m
    1.res
    created by SHELXL-2016/6 at 13:35:30 on 28-May-2021
CELL 0.71073   9.6080   9.6080   6.2085  90.000  90.000  90.000
ZERR    2.00   0.0002   0.0002   0.0002   0.000   0.000   0.000
LATT -1
SYMM -X, -Y, Z
SYMM Y, -X, -Z
SYMM -Y, X, -Z
SYMM 0.5-X, 0.5+Y, -Z
SYMM 0.5+X, 0.5-Y, -Z
SYMM 0.5-Y, 0.5-X, Z
SYMM 0.5+Y, 0.5+X, Z
SFAC O  S  Ge Sr Cd
UNIT 2 12 4 4 2
L.S. 20
ACTA
BOND
FMAP 2
PLAN 5
FREE Sr1  Ge1
TEMP 26.850
WGHT    0.000000
EXTI    0.016478
FVAR       0.19482
MOLE 1
CD1   5    1.000000    0.000000    0.000000    10.25000    0.01671    0.01671 =
         0.01482    0.00000    0.00000    0.00000
SR1   4    0.843738    0.343738    0.488479    10.50000    0.01488    0.01488 =
         0.01715   -0.00232   -0.00232    0.00007
GE1   3    0.875708    0.624292    0.904828    10.50000    0.01040    0.01040 =
         0.00998   -0.00051    0.00051    0.00114
S1    2    0.865836    0.634164    1.250002    10.50000    0.01918    0.01918 =
         0.01068   -0.00041    0.00041    0.00422
S2    2    0.815804    0.062348    0.265971    11.00000    0.01137    0.01615 =
         0.01395   -0.00010    0.00017    0.00215
O1    1    1.000000    0.500000    0.789574    10.25000    0.01703    0.01703 =
         0.01345    0.00000    0.00000    0.00592
HKLF 4




REM  1 in P-42(1)m
REM R1 =  0.0100 for     684 Fo > 4sig(Fo)  and  0.0102 for all     691 data
REM     35 parameters refined using      0 restraints

END

WGHT      0.0000      0.0000

REM Highest difference peak  0.282,  deepest hole -0.320,  1-sigma level  0.062
Q1    1   0.8201  0.6799  0.8128  10.50000  0.05    0.28
Q2    1   0.8645  0.6355  1.1368  10.50000  0.05    0.28
Q3    1   0.8097  0.3097  0.1093  10.50000  0.05    0.20
Q4    1   0.6991  0.0700  0.2431  11.00000  0.05    0.20
Q5    1   0.8637  0.4408  0.5847  11.00000  0.05    0.20
;
_shelx_res_checksum              22317
####################################################################### 
# 
# 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_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2159656'
loop_
_audit_author_name
_audit_author_address
Wu
;Hebei university
China
;
_audit_update_record             
;
2022-03-17 deposited with the CCDC.	2022-05-13 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            'Ge2 O S6 Sr2 Zn'
_chemical_formula_weight         594.15

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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 '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'

_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                   9.4322(6)
_cell_length_b                   9.4322(6)
_cell_length_c                   6.1813(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     549.93(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    2933
_cell_measurement_theta_min      3.05
_cell_measurement_theta_max      27.51

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.588
_exptl_crystal_F_000             548
_exptl_transmission_factor_min   0.5298
_exptl_transmission_factor_max   0.7456
_exptl_crystal_size_max          0.114
_exptl_crystal_size_mid          0.097
_exptl_crystal_size_min          0.064
_exptl_absorpt_coefficient_mu    18.273
_shelx_estimated_absorpt_T_min   0.5298
_shelx_estimated_absorpt_T_max   0.7456
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3960
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         3.054
_diffrn_reflns_theta_max         27.512
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             679
_reflns_number_gt                668
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.644
_reflns_Friedel_fraction_max     0.967
_reflns_Friedel_fraction_full    0.972

_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   none
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.0046(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 253 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.012(8)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         679
_refine_ls_number_parameters     35
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0132
_refine_ls_R_factor_gt           0.0128
_refine_ls_wR_factor_ref         0.0286
_refine_ls_wR_factor_gt          0.0285
_refine_ls_goodness_of_fit_ref   0.862
_refine_ls_restrained_S_all      0.862
_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_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
Sr1 Sr 0.65839(3) 0.84161(3) 1.00115(7) 0.01383(12) Uani 1 2 d S T P . .
Ge1 Ge 0.37293(4) 0.87293(4) 0.57802(7) 0.01033(13) Uani 1 2 d S T P . .
Zn1 Zn 1.000000 1.000000 1.500000 0.01313(17) Uani 1 4 d S T P . .
S1 S 0.36538(9) 0.86538(9) 1.23111(17) 0.0139(2) Uani 1 2 d S T P . .
S2 S 0.93711(9) 0.82387(9) 1.25437(13) 0.01282(18) Uani 1 1 d . . . . .
O1 O 0.500000 1.000000 0.6974(6) 0.0124(10) 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
Sr1 0.01342(15) 0.01342(15) 0.0146(2) 0.00055(12) -0.00055(12) 0.00054(16)
Ge1 0.01082(17) 0.01082(17) 0.0093(2) -0.00004(13) -0.00004(13) 0.00022(19)
Zn1 0.0133(2) 0.0133(2) 0.0127(3) 0.000 0.000 0.000
S1 0.0159(4) 0.0159(4) 0.0098(5) -0.0003(3) -0.0003(3) -0.0018(5)
S2 0.0160(4) 0.0106(4) 0.0118(3) 0.0000(3) -0.0006(3) -0.0026(3)
O1 0.0141(15) 0.0141(15) 0.009(2) 0.000 0.000 -0.008(2)

_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
Sr1 O1 2.826(3) . ?
Sr1 S2 3.0475(9) 6_467 ?
Sr1 S2 3.0475(9) 3_577 ?
Sr1 S2 3.0641(9) 7_665 ?
Sr1 S2 3.0641(9) . ?
Sr1 S1 3.1120(13) 3_567 ?
Sr1 S1 3.1159(9) . ?
Sr1 S1 3.1159(9) 2_675 ?
Sr1 Ge1 3.7653(6) . ?
Sr1 Ge1 3.7653(6) 2_675 ?
Sr1 Ge1 3.8674(7) 3_567 ?
Sr1 Sr1 4.2257(9) 2_675 ?
Ge1 O1 1.8487(17) . ?
Ge1 S1 2.1467(11) 1_554 ?
Ge1 S2 2.2103(9) 6_467 ?
Ge1 S2 2.2103(9) 4_657 ?
Zn1 S2 2.3275(8) . ?
Zn1 S2 2.3275(8) 4_758 ?
Zn1 S2 2.3275(8) 2_775 ?
Zn1 S2 2.3275(8) 3_578 ?

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 Sr1 S2 64.18(3) . 6_467 ?
O1 Sr1 S2 64.18(3) . 3_577 ?
S2 Sr1 S2 115.65(3) 6_467 3_577 ?
O1 Sr1 S2 145.252(17) . 7_665 ?
S2 Sr1 S2 82.11(3) 6_467 7_665 ?
S2 Sr1 S2 145.527(16) 3_577 7_665 ?
O1 Sr1 S2 145.252(17) . . ?
S2 Sr1 S2 145.527(16) 6_467 . ?
S2 Sr1 S2 82.11(3) 3_577 . ?
S2 Sr1 S2 69.23(3) 7_665 . ?
O1 Sr1 S1 110.90(7) . 3_567 ?
S2 Sr1 S1 82.49(2) 6_467 3_567 ?
S2 Sr1 S1 82.49(2) 3_577 3_567 ?
S2 Sr1 S1 70.32(2) 7_665 3_567 ?
S2 Sr1 S1 70.32(2) . 3_567 ?
O1 Sr1 S1 78.24(5) . . ?
S2 Sr1 S1 70.48(3) 6_467 . ?
S2 Sr1 S1 129.90(3) 3_577 . ?
S2 Sr1 S1 82.94(2) 7_665 . ?
S2 Sr1 S1 122.13(3) . . ?
S1 Sr1 S1 144.297(19) 3_567 . ?
O1 Sr1 S1 78.24(5) . 2_675 ?
S2 Sr1 S1 129.90(3) 6_467 2_675 ?
S2 Sr1 S1 70.48(2) 3_577 2_675 ?
S2 Sr1 S1 122.13(3) 7_665 2_675 ?
S2 Sr1 S1 82.94(2) . 2_675 ?
S1 Sr1 S1 144.297(19) 3_567 2_675 ?
S1 Sr1 S1 70.38(4) . 2_675 ?
O1 Sr1 Ge1 28.26(2) . . ?
S2 Sr1 Ge1 35.945(17) 6_467 . ?
S2 Sr1 Ge1 87.28(2) 3_577 . ?
S2 Sr1 Ge1 117.465(17) 7_665 . ?
S2 Sr1 Ge1 166.56(2) . . ?
S1 Sr1 Ge1 100.22(2) 3_567 . ?
S1 Sr1 Ge1 71.15(2) . . ?
S1 Sr1 Ge1 101.293(18) 2_675 . ?
O1 Sr1 Ge1 28.26(2) . 2_675 ?
S2 Sr1 Ge1 87.28(2) 6_467 2_675 ?
S2 Sr1 Ge1 35.945(17) 3_577 2_675 ?
S2 Sr1 Ge1 166.56(2) 7_665 2_675 ?
S2 Sr1 Ge1 117.464(17) . 2_675 ?
S1 Sr1 Ge1 100.22(2) 3_567 2_675 ?
S1 Sr1 Ge1 101.292(19) . 2_675 ?
S1 Sr1 Ge1 71.15(2) 2_675 2_675 ?
Ge1 Sr1 Ge1 53.507(15) . 2_675 ?
O1 Sr1 Ge1 179.35(6) . 3_567 ?
S2 Sr1 Ge1 116.040(17) 6_467 3_567 ?
S2 Sr1 Ge1 116.040(17) 3_577 3_567 ?
S2 Sr1 Ge1 34.806(16) 7_665 3_567 ?
S2 Sr1 Ge1 34.807(16) . 3_567 ?
S1 Sr1 Ge1 69.74(2) 3_567 3_567 ?
S1 Sr1 Ge1 101.24(2) . 3_567 ?
S1 Sr1 Ge1 101.24(2) 2_675 3_567 ?
Ge1 Sr1 Ge1 151.939(7) . 3_567 ?
Ge1 Sr1 Ge1 151.939(7) 2_675 3_567 ?
O1 Sr1 Sr1 41.62(6) . 2_675 ?
S2 Sr1 Sr1 82.984(17) 6_467 2_675 ?
S2 Sr1 Sr1 82.984(17) 3_577 2_675 ?
S2 Sr1 Sr1 130.186(17) 7_665 2_675 ?
S2 Sr1 Sr1 130.186(17) . 2_675 ?
S1 Sr1 Sr1 152.53(2) 3_567 2_675 ?
S1 Sr1 Sr1 47.307(16) . 2_675 ?
S1 Sr1 Sr1 47.307(16) 2_675 2_675 ?
Ge1 Sr1 Sr1 55.867(7) . 2_675 ?
Ge1 Sr1 Sr1 55.867(7) 2_675 2_675 ?
Ge1 Sr1 Sr1 137.730(10) 3_567 2_675 ?
O1 Ge1 S1 116.22(12) . 1_554 ?
O1 Ge1 S2 100.36(7) . 6_467 ?
S1 Ge1 S2 116.71(3) 1_554 6_467 ?
O1 Ge1 S2 100.36(7) . 4_657 ?
S1 Ge1 S2 116.71(3) 1_554 4_657 ?
S2 Ge1 S2 103.90(5) 6_467 4_657 ?
O1 Ge1 Sr1 46.36(7) . . ?
S1 Ge1 Sr1 135.64(2) 1_554 . ?
S2 Ge1 Sr1 54.03(2) 6_467 . ?
S2 Ge1 Sr1 107.24(3) 4_657 . ?
O1 Ge1 Sr1 46.36(7) . 2_675 ?
S1 Ge1 Sr1 135.64(2) 1_554 2_675 ?
S2 Ge1 Sr1 107.24(3) 6_467 2_675 ?
S2 Ge1 Sr1 54.03(2) 4_657 2_675 ?
Sr1 Ge1 Sr1 68.267(15) . 2_675 ?
O1 Ge1 Sr1 114.20(12) . 4_657 ?
S1 Ge1 Sr1 129.58(4) 1_554 4_657 ?
S2 Ge1 Sr1 52.31(2) 6_467 4_657 ?
S2 Ge1 Sr1 52.31(2) 4_657 4_657 ?
Sr1 Ge1 Sr1 82.292(10) . 4_657 ?
Sr1 Ge1 Sr1 82.292(10) 2_675 4_657 ?
S2 Zn1 S2 115.19(2) . 4_758 ?
S2 Zn1 S2 98.56(4) . 2_775 ?
S2 Zn1 S2 115.18(2) 4_758 2_775 ?
S2 Zn1 S2 115.19(2) . 3_578 ?
S2 Zn1 S2 98.56(4) 4_758 3_578 ?
S2 Zn1 S2 115.18(2) 2_775 3_578 ?
Ge1 S1 Sr1 120.16(5) 1_556 4_657 ?
Ge1 S1 Sr1 115.38(4) 1_556 . ?
Sr1 S1 Sr1 107.51(3) 4_657 . ?
Ge1 S1 Sr1 115.38(4) 1_556 2_675 ?
Sr1 S1 Sr1 107.51(3) 4_657 2_675 ?
Sr1 S1 Sr1 85.39(3) . 2_675 ?
Ge1 S2 Zn1 111.31(3) 3_567 . ?
Ge1 S2 Sr1 90.02(3) 3_567 4_757 ?
Zn1 S2 Sr1 121.94(3) . 4_757 ?
Ge1 S2 Sr1 92.89(3) 3_567 . ?
Zn1 S2 Sr1 120.86(3) . . ?
Sr1 S2 Sr1 110.54(3) 4_757 . ?
Ge1 O1 Ge1 132.9(2) . 2_675 ?
Ge1 O1 Sr1 105.38(5) . . ?
Ge1 O1 Sr1 105.38(5) 2_675 . ?
Ge1 O1 Sr1 105.38(5) . 2_675 ?
Ge1 O1 Sr1 105.38(5) 2_675 2_675 ?
Sr1 O1 Sr1 96.76(12) . 2_675 ?

_refine_diff_density_max         0.430
_refine_diff_density_min         -0.293
_refine_diff_density_rms         0.072

_shelx_res_file                  
;
TITL 1 in P-42(1)m
    1.res
    created by SHELXL-2016/6 at 13:21:33 on 28-May-2021
CELL 0.71073   9.4322   9.4322   6.1813  90.000  90.000  90.000
ZERR    2.00   0.0006   0.0006   0.0005   0.000   0.000   0.000
LATT -1
SYMM -X, -Y, Z
SYMM Y, -X, -Z
SYMM -Y, X, -Z
SYMM 0.5-X, 0.5+Y, -Z
SYMM 0.5+X, 0.5-Y, -Z
SYMM 0.5-Y, 0.5-X, Z
SYMM 0.5+Y, 0.5+X, Z
SFAC O  S  Zn Ge Sr
UNIT 2 12 2 4 4
L.S. 20
ACTA
BOND
FMAP 2
PLAN 5
TEMP 26.850
WGHT    0.000000
EXTI    0.004639
FVAR       0.16311
MOLE 1
SR1   5    0.658392    0.841608    1.001150    10.50000    0.01342    0.01342 =
         0.01465    0.00055   -0.00055    0.00054
GE1   4    0.372933    0.872933    0.578017    10.50000    0.01082    0.01082 =
         0.00934   -0.00004   -0.00004    0.00022
ZN1   3    1.000000    1.000000    1.500000    10.25000    0.01333    0.01333 =
         0.01271    0.00000    0.00000    0.00000
S1    2    0.365382    0.865382    1.231108    10.50000    0.01592    0.01592 =
         0.00979   -0.00033   -0.00033   -0.00184
S2    2    0.937106    0.823871    1.254370    11.00000    0.01596    0.01064 =
         0.01184    0.00004   -0.00060   -0.00257
O1    1    0.500000    1.000000    0.697439    10.25000    0.01409    0.01409 =
         0.00907    0.00000    0.00000   -0.00819
HKLF 4




REM  1 in P-42(1)m
REM R1 =  0.0128 for     668 Fo > 4sig(Fo)  and  0.0132 for all     679 data
REM     35 parameters refined using      0 restraints

END

WGHT      0.0000      0.0000

REM Highest difference peak  0.430,  deepest hole -0.293,  1-sigma level  0.072
Q1    1   0.3190  0.8190  0.5425  10.50000  0.05    0.43
Q2    1   0.3907  0.8622  0.4131  11.00000  0.05    0.32
Q3    1   0.5459  1.0459  0.6086  10.50000  0.05    0.32
Q4    1   0.6069  0.8930  0.9239  10.50000  0.05    0.31
Q5    1   0.5644  0.9356  1.2165  10.50000  0.05    0.25
;
_shelx_res_checksum              16460
