# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 2390087'
loop_
_audit_author_name
_audit_author_address
'Guili Wang'
;Physical and chemistry institution of CAS
China
;
_audit_update_record             
;
2024-10-10 deposited with the CCDC.	2024-11-11 downloaded from the CCDC.
;
_audit_creation_date             2024-08-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Eu2 Ge2 O S6 Zn'
_chemical_formula_sum            'Eu2 Ge2 O S6 Zn'
_chemical_formula_weight         722.83
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Eu Eu -0.1578 3.6682 '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'
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'

_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.
;
_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'
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                   9.3838(7)
_cell_length_b                   9.3838(7)
_cell_length_c                   6.1509(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     541.62(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3617
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      33.013
_cell_measurement_theta_min      3.070
_shelx_estimated_absorpt_T_max   0.583
_shelx_estimated_absorpt_T_min   0.152
_exptl_absorpt_coefficient_mu    20.178
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.4033
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1595 before and 0.0944 after correction.
The Ratio of minimum to maximum transmission is 0.5403.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    4.432
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0696
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            13569
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.280
_diffrn_reflns_theta_min         3.070
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.705
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                1100
_reflns_number_total             1127
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.066
_refine_diff_density_min         -1.110
_refine_diff_density_rms         0.245
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.12(3)
_refine_ls_extinction_coef       0.0336(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     36
_refine_ls_number_reflns         1127
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0228
_refine_ls_R_factor_gt           0.0219
_refine_ls_restrained_S_all      1.104
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0212P)²+0.9680P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0500
_refine_ls_wR_factor_ref         0.0505
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.88(3)
 0.12(3)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Eu1 Eu 0.84219(2) 0.65781(2) 1.00202(6) 0.00934(11) Uani 1 2 d S T P . .
Ge1 Ge 0.87290(5) 0.37290(5) 0.57928(11) 0.00561(16) Uani 1 2 d S T P . .
Zn1 Zn 0.500000 0.500000 0.500000 0.0089(2) Uani 1 4 d S T P . .
S1 S 0.67589(13) 0.43715(14) 0.7482(2) 0.0086(2) Uani 1 1 d . . . . .
S2 S 0.86515(14) 0.36515(14) 0.2311(3) 0.0098(3) Uani 1 2 d S T P . .
O1 O 1.000000 0.500000 0.6976(12) 0.0117(15) Uani 1 4 d S T P . .


_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
Eu1 Eu1 4.1885(7) 2_765 ?
Eu1 S1 3.0429(13) 5_657 ?
Eu1 S1 3.0265(14) . ?
Eu1 S1 3.0265(14) 7_665 ?
Eu1 S1 3.0429(13) 4_657 ?
Eu1 S2 3.0941(14) 2_766 ?
Eu1 S2 3.0941(14) 1_556 ?
Eu1 S2 3.1027(19) 4_656 ?
Eu1 O1 2.809(5) . ?
Ge1 S1 2.2048(13) . ?
Ge1 S1 2.2048(13) 8_545 ?
Ge1 S2 2.1442(18) . ?
Ge1 O1 1.837(3) . ?
Zn1 S1 2.3245(13) 4_656 ?
Zn1 S1 2.3245(13) 2_665 ?
Zn1 S1 2.3245(13) . ?
Zn1 S1 2.3245(13) 3_566 ?

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
S1 Eu1 Eu1 83.15(2) . 2_765 ?
S1 Eu1 Eu1 83.15(2) 7_665 2_765 ?
S1 Eu1 Eu1 130.43(3) 5_657 2_765 ?
S1 Eu1 Eu1 130.43(2) 4_657 2_765 ?
S1 Eu1 S1 145.19(2) 7_665 4_657 ?
S1 Eu1 S1 81.62(5) 7_665 5_657 ?
S1 Eu1 S1 81.63(5) . 4_657 ?
S1 Eu1 S1 69.46(5) 5_657 4_657 ?
S1 Eu1 S1 116.07(5) . 7_665 ?
S1 Eu1 S1 145.19(2) . 5_657 ?
S1 Eu1 S2 82.38(3) 7_665 4_656 ?
S1 Eu1 S2 82.38(3) . 4_656 ?
S1 Eu1 S2 130.16(4) . 2_766 ?
S1 Eu1 S2 130.16(4) 7_665 1_556 ?
S1 Eu1 S2 70.34(4) 7_665 2_766 ?
S1 Eu1 S2 70.01(4) 5_657 4_656 ?
S1 Eu1 S2 122.59(4) 5_657 1_556 ?
S1 Eu1 S2 83.08(3) 5_657 2_766 ?
S1 Eu1 S2 83.08(3) 4_657 1_556 ?
S1 Eu1 S2 122.59(4) 4_657 2_766 ?
S1 Eu1 S2 70.34(4) . 1_556 ?
S1 Eu1 S2 70.01(4) 4_657 4_656 ?
S2 Eu1 Eu1 152.48(3) 4_656 2_765 ?
S2 Eu1 Eu1 47.40(2) 1_556 2_765 ?
S2 Eu1 Eu1 47.40(2) 2_766 2_765 ?
S2 Eu1 S2 144.16(3) 1_556 4_656 ?
S2 Eu1 S2 144.16(3) 2_766 4_656 ?
S2 Eu1 S2 70.67(6) 2_766 1_556 ?
O1 Eu1 Eu1 41.80(11) . 2_765 ?
O1 Eu1 S1 145.08(3) . 4_657 ?
O1 Eu1 S1 64.36(5) . . ?
O1 Eu1 S1 145.08(3) . 5_657 ?
O1 Eu1 S1 64.36(5) . 7_665 ?
O1 Eu1 S2 110.68(12) . 4_656 ?
O1 Eu1 S2 78.40(9) . 2_766 ?
O1 Eu1 S2 78.40(9) . 1_556 ?
S1 Ge1 S1 103.67(7) . 8_545 ?
S2 Ge1 S1 116.85(5) . 8_545 ?
S2 Ge1 S1 116.85(5) . . ?
O1 Ge1 S1 100.38(14) . . ?
O1 Ge1 S1 100.38(14) . 8_545 ?
O1 Ge1 S2 116.1(2) . . ?
S1 Zn1 S1 97.88(6) 3_566 4_656 ?
S1 Zn1 S1 97.88(6) 2_665 . ?
S1 Zn1 S1 115.56(3) 3_566 . ?
S1 Zn1 S1 115.56(3) 3_566 2_665 ?
S1 Zn1 S1 115.56(3) 4_656 2_665 ?
S1 Zn1 S1 115.56(3) 4_656 . ?
Eu1 S1 Eu1 110.96(4) . 3_567 ?
Ge1 S1 Eu1 89.88(5) . . ?
Ge1 S1 Eu1 92.82(5) . 3_567 ?
Ge1 S1 Zn1 110.80(6) . . ?
Zn1 S1 Eu1 120.70(5) . 3_567 ?
Zn1 S1 Eu1 122.10(5) . . ?
Eu1 S2 Eu1 85.20(5) 2_764 1_554 ?
Eu1 S2 Eu1 107.61(4) 1_554 3_566 ?
Eu1 S2 Eu1 107.61(4) 2_764 3_566 ?
Ge1 S2 Eu1 120.27(8) . 3_566 ?
Ge1 S2 Eu1 115.28(5) . 1_554 ?
Ge1 S2 Eu1 115.28(5) . 2_764 ?
Eu1 O1 Eu1 96.4(2) 2_765 . ?
Ge1 O1 Eu1 105.31(10) 2_765 . ?
Ge1 O1 Eu1 105.31(10) . . ?
Ge1 O1 Eu1 105.31(10) . 2_765 ?
Ge1 O1 Eu1 105.31(10) 2_765 2_765 ?
Ge1 O1 Ge1 133.3(4) 2_765 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 Ge1 O1 Eu1 2.5(2) . . . . ?
S1 Ge1 O1 Eu1 -103.68(13) 8_545 . . . ?
S1 Ge1 O1 Eu1 -2.5(2) 8_545 . . 2_765 ?
S1 Ge1 O1 Eu1 103.68(13) . . . 2_765 ?
S1 Ge1 O1 Ge1 126.93(5) 8_545 . . 2_765 ?
S1 Ge1 O1 Ge1 -126.93(5) . . . 2_765 ?
S2 Ge1 O1 Eu1 -129.38(16) . . . 2_765 ?
S2 Ge1 O1 Eu1 129.38(16) . . . . ?
S2 Ge1 O1 Ge1 0.000(0) . . . 2_765 ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.88(3)
2 0.12(3)

