# 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_aa
_database_code_depnum_ccdc_archive 'CCDC 2293547'
loop_
_audit_author_name
_audit_author_address
'Zihao Yu'
;Jiangxi Normal University
China
;
_audit_update_record             
;
2023-09-12 deposited with the CCDC.	2023-11-07 downloaded from the CCDC.
;
_audit_creation_date             2023-09-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        Na10Zn(NO3)4(SO3S)4
_chemical_formula_moiety         'O24 S8 Zn, 4(N O3), 10(Na)'
_chemical_formula_sum            'N4 Na10 O24 S8 Zn1'
_chemical_formula_weight         991.8
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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           81
_space_group_name_H-M_alt        'P -4'
_space_group_name_Hall           'P -4'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'

_cell_length_a                   11.2790(2)
_cell_length_b                   11.2790(2)
_cell_length_c                   5.3919(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     685.94(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    4834
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      76.5290
_cell_measurement_theta_min      3.8950
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    9.54
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78132
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.401
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rodlike
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            6360
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         76.574
_diffrn_reflns_theta_min         3.919
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'micro-focus sealed X-ray tube'
_reflns_Friedel_coverage         0.796
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                1397
_reflns_number_total             1422
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL n/a (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.229
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.074
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.46(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     108
_refine_ls_number_reflns         1422
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0213
_refine_ls_R_factor_gt           0.0208
_refine_ls_restrained_S_all      1.060
_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)+(0.0290P)²+0.0833P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0529
_refine_ls_wR_factor_ref         0.0533
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.54
 0.46
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     iterative
_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
Zn01 Zn 0.5000 0.5000 0.0000 0.0204(2) Uani 1 4 d S T P . .
S002 S 0.80756(6) 0.52075(6) 0.20039(12) 0.01448(16) Uani 1 1 d . . . . .
S003 S 0.64268(7) 0.58518(7) 0.26567(16) 0.0272(2) Uani 1 1 d . . . . .
O007 O 0.8577(2) 0.1549(2) 0.9461(4) 0.0318(6) Uani 1 1 d . . . . .
O009 O 0.8146(2) 0.39366(19) 0.2471(5) 0.0259(5) Uani 1 1 d . . . . .
O00A O 0.9691(2) 0.2832(2) 0.7621(5) 0.0310(5) Uani 1 1 d . . . . .
O00B O 0.8433(2) 0.5494(2) -0.0524(4) 0.0274(5) Uani 1 1 d . . . . .
O00C O 0.8811(2) 0.5861(2) 0.3804(4) 0.0221(5) Uani 1 1 d . . . . .
N00D N 0.8960(2) 0.1999(2) 0.7504(5) 0.0203(5) Uani 1 1 d . . . . .
O1 O 0.8637(2) 0.1595(3) 0.5455(4) 0.0306(5) Uani 1 1 d . . . . .
Na1 Na 1.0000 0.5000 0.6888(3) 0.0244(4) Uani 1 2 d S T P . .
Na2 Na 0.99117(11) 0.26373(12) 0.2375(3) 0.0254(3) Uani 1 1 d . . . . .
Na5 Na 0.69699(13) 0.23115(14) 0.2978(3) 0.0327(3) 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
Zn01 S003 2.3590(8) 3_565 ?
Zn01 S003 2.3590(8) . ?
Zn01 S003 2.3590(8) 4_655 ?
Zn01 S003 2.3590(8) 2_665 ?
S002 S003 2.0274(10) . ?
S002 O009 1.458(2) . ?
S002 O00B 1.457(2) . ?
S002 O00C 1.475(2) . ?
O007 N00D 1.248(4) . ?
O00A N00D 1.253(3) . ?
N00D O1 1.249(4) . ?

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
S003 Zn01 S003 111.64(2) 3_565 2_665 ?
S003 Zn01 S003 105.22(4) 2_665 . ?
S003 Zn01 S003 111.64(2) 2_665 4_655 ?
S003 Zn01 S003 111.64(2) 4_655 . ?
S003 Zn01 S003 111.64(2) 3_565 . ?
S003 Zn01 S003 105.22(4) 3_565 4_655 ?
O009 S002 S003 111.88(10) . . ?
O009 S002 O00C 110.32(14) . . ?
O00B S002 S003 109.66(11) . . ?
O00B S002 O009 111.37(15) . . ?
O00B S002 O00C 110.43(15) . . ?
O00C S002 S003 102.87(10) . . ?
S002 S003 Zn01 111.98(4) . . ?
O007 N00D O00A 119.4(3) . . ?
O007 N00D O1 119.9(3) . . ?
O1 N00D O00A 120.7(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.54
2 0.46

