# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# 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_Sr2FeGe2OS6
_database_code_depnum_ccdc_archive 'CCDC 2227377'
loop_
_audit_author_name
_audit_author_address
'Hua Lin'
;Fujian Institute of Research on the Structure of Matter, CAS
China
;
_audit_update_record             
;
2022-12-19 deposited with the CCDC.	2023-02-20 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            'Fe Ge2 O S6 Sr2'
_chemical_formula_weight         584.63

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Fe Fe -0.2673 2.5550 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge -1.5187 0.6907 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -0.5625 1.4257 '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                   9.4182(2)
_cell_length_b                   9.4182(2)
_cell_length_c                   6.1470(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     545.25(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4282
_cell_measurement_theta_min      4.0770
_cell_measurement_theta_max      60.4450

_exptl_crystal_description       Prism
_exptl_crystal_colour            Red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.561
_exptl_crystal_F_000             540
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.125
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.105
_exptl_absorpt_coefficient_mu    26.599
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.50299
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.3405
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            5597
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_av_R_equivalents  0.0924
_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       -6
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         5.776
_diffrn_reflns_theta_max         60.479
_diffrn_reflns_theta_full        53.543
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             677
_reflns_number_gt                672
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.671
_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.
;

_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          
;
 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)+(0.0262P)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     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0035(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.006(19)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         677
_refine_ls_number_parameters     36
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0219
_refine_ls_R_factor_gt           0.0217
_refine_ls_wR_factor_ref         0.0521
_refine_ls_wR_factor_gt          0.0519
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_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
Sr Sr 0.15796(4) 0.65796(4) 0.50129(10) 0.00387(19) Uani 1 2 d S T P . .
Fe Fe 0.0000 0.0000 0.0000 0.0033(3) Uani 1 4 d S T P . .
Ge Ge 0.62657(6) 0.12657(6) 0.91859(12) 0.0024(2) Uani 1 2 d S T P . .
S1 S 0.63423(12) 0.13423(12) 0.2678(3) 0.0040(3) Uani 1 2 d S T P . .
S2 S 0.06231(12) 0.17604(12) 0.24742(18) 0.0038(3) Uani 1 1 d . . . . .
O O 0.0000 0.5000 0.2018(10) 0.0039(14) 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
Sr 0.0036(2) 0.0036(2) 0.0044(3) -0.00016(17) -0.00016(17) -0.00039(18)
Fe 0.0029(4) 0.0029(4) 0.0042(6) 0.000 0.000 0.000
Ge 0.0022(3) 0.0022(3) 0.0028(4) 0.0000(2) 0.0000(2) -0.0003(3)
S1 0.0047(4) 0.0047(4) 0.0027(6) 0.0003(4) 0.0003(4) -0.0006(6)
S2 0.0045(5) 0.0024(5) 0.0045(5) 0.0002(4) -0.0004(5) -0.0009(4)
O 0.0049(19) 0.0049(19) 0.002(3) 0.000 0.000 0.002(3)

_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
Sr O 2.796(4) . ?
Sr S2 3.0304(12) 7 ?
Sr S2 3.0304(12) 2_565 ?
Sr S2 3.0588(12) 5_556 ?
Sr S2 3.0588(12) 3_566 ?
Sr S1 3.1046(12) 4_556 ?
Sr S1 3.1046(12) 3_566 ?
Sr S1 3.1180(17) 2_665 ?
Sr Ge 3.7323(7) 3_566 ?
Sr Ge 3.7323(7) 4_556 ?
Sr Ge 3.8492(9) 2_665 ?
Sr Sr 4.2079(11) 2_565 ?
Fe S2 2.3252(11) . ?
Fe S2 2.3252(11) 4 ?
Fe S2 2.3252(11) 2 ?
Fe S2 2.3252(11) 3 ?
Ge O 1.841(3) 3_556 ?
Ge S1 2.1488(17) 1_556 ?
Ge S2 2.2054(11) 6_556 ?
Ge S2 2.2054(11) 4_656 ?
Ge Sr 3.7323(7) 4_656 ?
Ge Sr 3.7323(7) 3_556 ?
Ge Sr 3.8492(9) 2_665 ?
S1 Ge 2.1488(17) 1_554 ?
S1 Sr 3.1046(12) 4_656 ?
S1 Sr 3.1046(12) 3_556 ?
S1 Sr 3.1180(17) 2_665 ?
S2 Ge 2.2054(11) 3_566 ?
S2 Sr 3.0304(12) 2_565 ?
S2 Sr 3.0588(12) 4_656 ?
O Ge 1.841(3) 4_556 ?
O Ge 1.841(3) 3_566 ?
O Sr 2.796(4) 2_565 ?

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
O Sr S2 64.60(4) . 7 ?
O Sr S2 64.60(4) . 2_565 ?
S2 Sr S2 116.18(5) 7 2_565 ?
O Sr S2 145.14(2) . 5_556 ?
S2 Sr S2 81.59(4) 7 5_556 ?
S2 Sr S2 145.18(2) 2_565 5_556 ?
O Sr S2 145.14(2) . 3_566 ?
S2 Sr S2 145.18(2) 7 3_566 ?
S2 Sr S2 81.59(4) 2_565 3_566 ?
S2 Sr S2 69.46(4) 5_556 3_566 ?
O Sr S1 77.94(8) . 4_556 ?
S2 Sr S1 130.05(4) 7 4_556 ?
S2 Sr S1 70.48(3) 2_565 4_556 ?
S2 Sr S1 122.45(4) 5_556 4_556 ?
S2 Sr S1 83.13(3) 3_566 4_556 ?
O Sr S1 77.94(8) . 3_566 ?
S2 Sr S1 70.48(3) 7 3_566 ?
S2 Sr S1 130.05(4) 2_565 3_566 ?
S2 Sr S1 83.13(3) 5_556 3_566 ?
S2 Sr S1 122.45(4) 3_566 3_566 ?
S1 Sr S1 70.32(5) 4_556 3_566 ?
O Sr S1 111.40(10) . 2_665 ?
S2 Sr S1 82.46(3) 7 2_665 ?
S2 Sr S1 82.46(3) 2_565 2_665 ?
S2 Sr S1 69.93(3) 5_556 2_665 ?
S2 Sr S1 69.93(3) 3_566 2_665 ?
S1 Sr S1 144.30(2) 4_556 2_665 ?
S1 Sr S1 144.30(2) 3_566 2_665 ?
O Sr Ge 28.40(3) . 3_566 ?
S2 Sr Ge 36.22(2) 7 3_566 ?
S2 Sr Ge 87.71(3) 2_565 3_566 ?
S2 Sr Ge 117.22(2) 5_556 3_566 ?
S2 Sr Ge 166.42(3) 3_566 3_566 ?
S1 Sr Ge 101.20(3) 4_556 3_566 ?
S1 Sr Ge 70.98(3) 3_566 3_566 ?
S1 Sr Ge 100.49(3) 2_665 3_566 ?
O Sr Ge 28.40(3) . 4_556 ?
S2 Sr Ge 87.71(3) 7 4_556 ?
S2 Sr Ge 36.22(2) 2_565 4_556 ?
S2 Sr Ge 166.42(3) 5_556 4_556 ?
S2 Sr Ge 117.22(2) 3_566 4_556 ?
S1 Sr Ge 70.98(3) 4_556 4_556 ?
S1 Sr Ge 101.20(3) 3_566 4_556 ?
S1 Sr Ge 100.49(3) 2_665 4_556 ?
Ge Sr Ge 53.70(2) 3_566 4_556 ?
O Sr Ge 179.40(10) . 2_665 ?
S2 Sr Ge 115.60(2) 7 2_665 ?
S2 Sr Ge 115.60(2) 2_565 2_665 ?
S2 Sr Ge 34.92(2) 5_556 2_665 ?
S2 Sr Ge 34.92(2) 3_566 2_665 ?
S1 Sr Ge 101.57(3) 4_556 2_665 ?
S1 Sr Ge 101.57(3) 3_566 2_665 ?
S1 Sr Ge 69.20(3) 2_665 2_665 ?
Ge Sr Ge 151.780(11) 3_566 2_665 ?
Ge Sr Ge 151.780(10) 4_556 2_665 ?
O Sr Sr 41.19(10) . 2_565 ?
S2 Sr Sr 83.15(2) 7 2_565 ?
S2 Sr Sr 83.15(2) 2_565 2_565 ?
S2 Sr Sr 130.42(2) 5_556 2_565 ?
S2 Sr Sr 130.42(2) 3_566 2_565 ?
S1 Sr Sr 47.34(2) 4_556 2_565 ?
S1 Sr Sr 47.34(2) 3_566 2_565 ?
S1 Sr Sr 152.59(3) 2_665 2_565 ?
Ge Sr Sr 55.687(10) 3_566 2_565 ?
Ge Sr Sr 55.687(10) 4_556 2_565 ?
Ge Sr Sr 138.210(15) 2_665 2_565 ?
S2 Fe S2 115.33(3) . 4 ?
S2 Fe S2 98.30(5) . 2 ?
S2 Fe S2 115.33(3) 4 2 ?
S2 Fe S2 115.33(3) . 3 ?
S2 Fe S2 98.30(5) 4 3 ?
S2 Fe S2 115.33(3) 2 3 ?
O Ge S1 116.42(18) 3_556 1_556 ?
O Ge S2 100.50(11) 3_556 6_556 ?
S1 Ge S2 116.30(4) 1_556 6_556 ?
O Ge S2 100.50(11) 3_556 4_656 ?
S1 Ge S2 116.30(4) 1_556 4_656 ?
S2 Ge S2 104.39(7) 6_556 4_656 ?
O Ge Sr 46.25(11) 3_556 4_656 ?
S1 Ge Sr 135.41(3) 1_556 4_656 ?
S2 Ge Sr 54.28(3) 6_556 4_656 ?
S2 Ge Sr 107.88(4) 4_656 4_656 ?
O Ge Sr 46.25(11) 3_556 3_556 ?
S1 Ge Sr 135.41(3) 1_556 3_556 ?
S2 Ge Sr 107.88(4) 6_556 3_556 ?
S2 Ge Sr 54.28(3) 4_656 3_556 ?
Sr Ge Sr 68.63(2) 4_656 3_556 ?
O Ge Sr 114.51(18) 3_556 2_665 ?
S1 Ge Sr 129.07(5) 1_556 2_665 ?
S2 Ge Sr 52.55(3) 6_556 2_665 ?
S2 Ge Sr 52.55(3) 4_656 2_665 ?
Sr Ge Sr 82.873(14) 4_656 2_665 ?
Sr Ge Sr 82.873(14) 3_556 2_665 ?
Ge S1 Sr 115.43(5) 1_554 4_656 ?
Ge S1 Sr 115.43(5) 1_554 3_556 ?
Sr S1 Sr 85.33(4) 4_656 3_556 ?
Ge S1 Sr 120.13(7) 1_554 2_665 ?
Sr S1 Sr 107.50(4) 4_656 2_665 ?
Sr S1 Sr 107.50(4) 3_556 2_665 ?
Ge S2 Fe 111.57(5) 3_566 . ?
Ge S2 Sr 89.50(4) 3_566 2_565 ?
Fe S2 Sr 122.14(4) . 2_565 ?
Ge S2 Sr 92.53(4) 3_566 4_656 ?
Fe S2 Sr 120.53(4) . 4_656 ?
Sr S2 Sr 111.00(4) 2_565 4_656 ?
Ge O Ge 132.6(4) 4_556 3_566 ?
Ge O Sr 105.35(8) 4_556 2_565 ?
Ge O Sr 105.35(8) 3_566 2_565 ?
Ge O Sr 105.35(8) 4_556 . ?
Ge O Sr 105.35(8) 3_566 . ?
Sr O Sr 97.62(19) 2_565 . ?


_refine_diff_density_max         1.092
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.149

_shelx_res_file                  
;

    A.res created by SHELXL-2014/7


TITL yhd-sr_auto_a.res in P-42(1)m
REM Old TITL
REM SHELXT solution in P-42(1)m
REM R1 0.039, Rweak 0.029, Alpha 0.002, Orientation as input
REM Flack x = 0.256 ( 0.092 ) from Parsons' quotients
REM Formula found by SHELXT: Ge3 S7 Sr2
CELL 1.3405 9.4182 9.4182 6.147 90 90 90
ZERR 2 0.0002 0.0002 0.0002 0 0 0
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 Fe Ge O S Sr
DISP Fe -0.2673 2.555 19450.3
DISP Ge -1.5187 0.6907 5448.7
DISP O 0.0389 0.0241 193.4
DISP S 0.2925 0.4295 3294.4
DISP Sr -0.5625 1.4257 11104.2
UNIT 2 4 2 12 4

L.S. 40
PLAN  1
TEMP -173
CONF
list 4
MORE -1
fmap 2
acta
TWIN -1 0 0 0 -1 0 0 0 -1 2
OMIT 0 0 2
REM <olex2.extras>
REM <HklSrc "%.\\A.hkl">
REM </olex2.extras>

WGHT    0.026200
EXTI    0.003535
BASF   0.00559
FVAR       0.47115
SR    5    0.157962    0.657962    0.501286    10.50000    0.00363    0.00363 =
         0.00436   -0.00016   -0.00016   -0.00039
FE    1    0.000000    0.000000    0.000000    10.25000    0.00286    0.00286 =
         0.00415    0.00000    0.00000    0.00000
GE    2    0.626566    0.126566    0.918588    10.50000    0.00216    0.00216 =
         0.00279    0.00003    0.00003   -0.00028
S1    4    0.634228    0.134228    0.267765    10.50000    0.00471    0.00471 =
         0.00267    0.00032    0.00032   -0.00064
S2    4    0.062306    0.176040    0.247418    11.00000    0.00454    0.00245 =
         0.00454    0.00020   -0.00039   -0.00089
O     3    0.000000    0.500000    0.201776    10.25000    0.00493    0.00493 =
         0.00182    0.00000    0.00000    0.00168
HKLF 4

REM  yhd-sr_auto_a.res in P-42(1)m
REM R1 =  0.0217 for     672 Fo > 4sig(Fo)  and  0.0219 for all     677 data
REM     36 parameters refined using      0 restraints

END

WGHT      0.0262      0.0000

REM Highest difference peak  1.092,  deepest hole -0.497,  1-sigma level  0.149
Q1    1   0.6320  0.1320  1.0817  10.50000  0.05    1.09
;
_shelx_res_checksum              52106
