# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_mo_MH432_A_1_0m
_database_code_depnum_ccdc_archive 'CCDC 2081697'
loop_
_audit_author_name
_audit_author_address
'Matthias Haemmer'
;Universitaet Augsburg
Germany
;
_audit_update_record             
;
2021-05-04 deposited with the CCDC.	2021-08-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            'Tin(II) Tin(IV) Sulfate'
_chemical_melting_point          ?
_chemical_formula_moiety         'O12 S3 Sn2'
_chemical_formula_sum            'O12 S3 Sn2'
_chemical_formula_weight         525.56

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   4.8378(9)
_cell_length_b                   8.0990(15)
_cell_length_c                   12.107(2)
_cell_angle_alpha                89.007(7)
_cell_angle_beta                 86.381(7)
_cell_angle_gamma                73.344(7)
_cell_volume                     453.55(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    250(2)
_cell_measurement_reflns_used    1602
_cell_measurement_theta_min      2.625
_cell_measurement_theta_max      24.992

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.848
_exptl_crystal_F_000             488
_exptl_transmission_factor_min   0.5437
_exptl_transmission_factor_max   0.7516
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    6.264
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   
; 
 multi-scan absorption correction using SADABS 
(G. M. Sheldrick, (1996). SADABS. Program for Empirical 
Absorption Correction. University of Göttingen, Germany.)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      250(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'D8 Venture Bruker'
_diffrn_measurement_method       'generic phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5982
_diffrn_reflns_av_unetI/netI     0.0517
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.625
_diffrn_reflns_theta_max         24.992
_diffrn_reflns_theta_full        24.992
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             1602
_reflns_number_gt                1326
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0080P)²+2.3601P] 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       0.0014(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1602
_refine_ls_number_parameters     152
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0342
_refine_ls_wR_factor_ref         0.0579
_refine_ls_wR_factor_gt          0.0559
_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
Sn1 Sn 0.0000 0.0000 0.0000 0.00697(18) Uani 1 2 d S . P . .
Sn2 Sn 0.0000 0.0000 0.5000 0.00730(19) Uani 1 2 d S . P . .
Sn3 Sn -0.19415(12) -0.48742(7) 0.25400(4) 0.01624(17) Uani 1 1 d . . . . .
S1 S 0.6315(4) -0.2796(2) 0.54423(14) 0.0086(4) Uani 1 1 d . . . . .
S2 S 0.3656(4) 0.2862(2) 0.01762(14) 0.0075(4) Uani 1 1 d . . . . .
S3 S 0.1420(4) -0.1553(2) 0.24885(14) 0.0078(4) Uani 1 1 d . . . . .
O11 O -0.2136(11) -0.3611(6) 0.4457(4) 0.0140(12) Uani 1 1 d . . . . .
O12 O 0.6778(11) -0.3838(6) 0.6421(4) 0.0150(12) Uani 1 1 d . . . . .
O13 O 0.2914(10) 0.1151(6) 0.4337(4) 0.0119(11) Uani 1 1 d . . . . .
O14 O 0.3096(10) -0.2231(6) 0.5289(4) 0.0101(11) Uani 1 1 d . . . . .
O21 O 0.2085(11) -0.6561(7) 0.1201(4) 0.0212(13) Uani 1 1 d . . . . .
O22 O -0.3391(11) -0.4145(6) 0.0666(4) 0.0156(13) Uani 1 1 d . . . . .
O23 O 0.6806(10) 0.2157(6) 0.0403(4) 0.0106(8) Uani 1 1 d . . . . .
O24 O 0.2802(10) 0.1379(6) -0.0299(4) 0.0106(8) Uani 1 1 d . . . . .
O31 O -0.5588(11) -0.2038(7) 0.2744(4) 0.0164(12) Uani 1 1 d . . . . .
O32 O 0.0562(11) -0.3023(6) 0.2110(4) 0.0132(12) Uani 1 1 d . . . . .
O33 O -0.0528(10) -0.0735(6) 0.3455(4) 0.0117(11) Uani 1 1 d . . . . .
O34 O 0.0886(11) -0.0176(6) 0.1624(4) 0.0128(12) 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
Sn1 O24 2.002(4) 2 ?
Sn1 O24 2.002(4) . ?
Sn1 O23 2.016(5) 2_655 ?
Sn1 O23 2.016(5) 1_455 ?
Sn1 O34 2.033(4) . ?
Sn1 O34 2.033(4) 2 ?
Sn2 O13 2.022(4) 2_556 ?
Sn2 O13 2.022(4) . ?
Sn2 O33 2.026(4) . ?
Sn2 O33 2.026(4) 2_556 ?
Sn2 O14 2.031(5) . ?
Sn2 O14 2.031(5) 2_556 ?
Sn3 O32 2.218(5) . ?
Sn3 O22 2.430(4) . ?
Sn3 O31 2.468(5) . ?
Sn3 O21 2.538(5) . ?
Sn3 O11 2.539(5) . ?
S1 O11 1.432(5) 1_655 ?
S1 O12 1.434(5) . ?
S1 O13 1.515(5) 2_656 ?
S1 O14 1.515(5) . ?
S2 O21 1.425(5) 1_565 ?
S2 O22 1.428(5) 2 ?
S2 O23 1.507(5) . ?
S2 O24 1.511(5) . ?
S3 O31 1.439(5) 1_655 ?
S3 O32 1.458(5) . ?
S3 O33 1.492(5) . ?
S3 O34 1.494(4) . ?
O11 S1 1.432(5) 1_455 ?
O13 S1 1.515(5) 2_656 ?
O21 S2 1.425(5) 1_545 ?
O22 S2 1.428(5) 2 ?
O23 Sn1 2.016(5) 1_655 ?
O31 S3 1.439(5) 1_455 ?

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
O24 Sn1 O24 180.0 2 . ?
O24 Sn1 O23 90.87(19) 2 2_655 ?
O24 Sn1 O23 89.13(19) . 2_655 ?
O24 Sn1 O23 89.13(19) 2 1_455 ?
O24 Sn1 O23 90.87(19) . 1_455 ?
O23 Sn1 O23 180.0(4) 2_655 1_455 ?
O24 Sn1 O34 89.84(18) 2 . ?
O24 Sn1 O34 90.16(18) . . ?
O23 Sn1 O34 92.86(19) 2_655 . ?
O23 Sn1 O34 87.14(19) 1_455 . ?
O24 Sn1 O34 90.16(18) 2 2 ?
O24 Sn1 O34 89.84(18) . 2 ?
O23 Sn1 O34 87.14(19) 2_655 2 ?
O23 Sn1 O34 92.86(19) 1_455 2 ?
O34 Sn1 O34 180.0 . 2 ?
O13 Sn2 O13 180.0 2_556 . ?
O13 Sn2 O33 91.44(18) 2_556 . ?
O13 Sn2 O33 88.56(18) . . ?
O13 Sn2 O33 88.56(18) 2_556 2_556 ?
O13 Sn2 O33 91.44(18) . 2_556 ?
O33 Sn2 O33 180.0(3) . 2_556 ?
O13 Sn2 O14 87.25(19) 2_556 . ?
O13 Sn2 O14 92.76(19) . . ?
O33 Sn2 O14 93.0(2) . . ?
O33 Sn2 O14 87.0(2) 2_556 . ?
O13 Sn2 O14 92.76(19) 2_556 2_556 ?
O13 Sn2 O14 87.24(19) . 2_556 ?
O33 Sn2 O14 87.0(2) . 2_556 ?
O33 Sn2 O14 93.0(2) 2_556 2_556 ?
O14 Sn2 O14 180.0 . 2_556 ?
O32 Sn3 O22 80.31(16) . . ?
O32 Sn3 O31 76.47(18) . . ?
O22 Sn3 O31 76.22(17) . . ?
O32 Sn3 O21 76.64(18) . . ?
O22 Sn3 O21 71.67(18) . . ?
O31 Sn3 O21 140.89(16) . . ?
O32 Sn3 O11 82.27(16) . . ?
O22 Sn3 O11 142.95(17) . . ?
O31 Sn3 O11 68.01(16) . . ?
O21 Sn3 O11 134.62(16) . . ?
O11 S1 O12 115.0(3) 1_655 . ?
O11 S1 O13 110.2(3) 1_655 2_656 ?
O12 S1 O13 108.1(3) . 2_656 ?
O11 S1 O14 110.3(3) 1_655 . ?
O12 S1 O14 107.6(3) . . ?
O13 S1 O14 105.1(3) 2_656 . ?
O21 S2 O22 115.4(3) 1_565 2 ?
O21 S2 O23 107.9(3) 1_565 . ?
O22 S2 O23 108.4(3) 2 . ?
O21 S2 O24 111.5(3) 1_565 . ?
O22 S2 O24 107.4(3) 2 . ?
O23 S2 O24 105.8(3) . . ?
O31 S3 O32 111.7(3) 1_655 . ?
O31 S3 O33 111.8(3) 1_655 . ?
O32 S3 O33 109.4(3) . . ?
O31 S3 O34 109.9(3) 1_655 . ?
O32 S3 O34 109.8(3) . . ?
O33 S3 O34 104.0(3) . . ?
S1 O11 Sn3 151.9(3) 1_455 . ?
S1 O13 Sn2 135.4(3) 2_656 . ?
S1 O14 Sn2 137.4(3) . . ?
S2 O21 Sn3 159.3(3) 1_545 . ?
S2 O22 Sn3 143.8(3) 2 . ?
S2 O23 Sn1 135.8(3) . 1_655 ?
S2 O24 Sn1 140.6(3) . . ?
S3 O31 Sn3 128.9(3) 1_455 . ?
S3 O32 Sn3 145.4(3) . . ?
S3 O33 Sn2 135.9(3) . . ?
S3 O34 Sn1 136.4(3) . . ?

_refine_diff_density_max         0.778
_refine_diff_density_min         -0.842
_refine_diff_density_rms         0.204

####################################################################### 
# 
# 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_mo_PN45_300_0m
_database_code_depnum_ccdc_archive 'CCDC 2081698'
loop_
_audit_author_name
_audit_author_address
'Matthias Haemmer'
;Universitaet Augsburg
Germany
;
_audit_update_record             
;
2021-05-04 deposited with the CCDC.	2021-08-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            'Tin(IV) Sulfate'
_chemical_melting_point          ?
_chemical_formula_moiety         'O8 S2 Sn'
_chemical_formula_sum            'O8 S2 Sn'
_chemical_formula_weight         310.81

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   5.0434(3)
_cell_length_b                   10.6543(6)
_cell_length_c                   10.6547(6)
_cell_angle_alpha                90
_cell_angle_beta                 91.991(2)
_cell_angle_gamma                90
_cell_volume                     572.17(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    4617
_cell_measurement_theta_min      2.704
_cell_measurement_theta_max      39.997

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.608
_exptl_crystal_F_000             584
_exptl_transmission_factor_min   0.4895
_exptl_transmission_factor_max   0.7490
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    5.197
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   
; 
 multi-scan absorption correction using SADABS 
(G. M. Sheldrick, (1996). SADABS. Program for Empirical 
Absorption Correction. University of Göttingen, Germany.)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'D8 Venture Bruker'
_diffrn_measurement_method       'generic phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4617
_diffrn_reflns_av_unetI/netI     0.0185
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.704
_diffrn_reflns_theta_max         39.997
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4617
_reflns_number_gt                3961
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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 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)+(0.0349P)²+5.4248P] 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_number_reflns         4617
_refine_ls_number_parameters     104
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0370
_refine_ls_wR_factor_ref         0.0961
_refine_ls_wR_factor_gt          0.0815
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_restrained_S_all      1.146
_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 0.0000 0.0000 0.0000 0.00310(6) Uani 1 2 d S . P . .
Sn2 Sn -0.5000 0.0000 0.5000 0.00301(6) Uani 1 2 d S . P . .
S1 S -0.51158(18) -0.31152(8) 0.53181(8) 0.00412(13) Uani 1 1 d . . . . .
S2 S -0.01589(18) 0.04028(8) 0.30318(8) 0.00422(13) Uani 1 1 d . . . . .
O11 O -0.4379(6) -0.1864(3) 0.4810(3) 0.0081(5) Uani 1 1 d . . . . .
O12 O -0.3325(6) -0.3989(3) 0.4636(3) 0.0061(4) Uani 1 1 d . . . . .
O13 O -0.7842(5) -0.3394(3) 0.4757(3) 0.0060(4) Uani 1 1 d . . . . .
O14 O -0.4974(6) -0.3222(3) 0.6636(3) 0.0105(5) Uani 1 1 d . . . . .
O21 O 0.0539(7) 0.1677(3) 0.2887(3) 0.0125(6) Uani 1 1 d . . . . .
O22 O -0.0030(6) -0.0357(3) 0.1858(2) 0.0066(4) Uani 1 1 d . . . . .
O23 O 0.1565(6) -0.0291(3) 0.3969(3) 0.0064(5) Uani 1 1 d . . . . .
O24 O -0.2962(6) 0.0230(3) 0.3425(3) 0.0077(5) 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
Sn1 O22 2.017(2) . ?
Sn1 O22 2.017(2) 3 ?
Sn1 O12 2.020(3) 2 ?
Sn1 O12 2.020(3) 4 ?
Sn1 O13 2.049(3) 2_455 ?
Sn1 O13 2.049(3) 4_655 ?
Sn2 O24 2.013(3) . ?
Sn2 O24 2.013(3) 3_456 ?
Sn2 O11 2.022(3) 3_456 ?
Sn2 O11 2.022(3) . ?
Sn2 O23 2.042(3) 1_455 ?
Sn2 O23 2.042(3) 3_556 ?
S1 O14 1.408(3) . ?
S1 O11 1.491(3) . ?
S1 O12 1.502(3) . ?
S1 O13 1.509(3) . ?
S2 O21 1.412(3) . ?
S2 O22 1.493(3) . ?
S2 O23 1.497(3) . ?
S2 O24 1.500(3) . ?
O12 Sn1 2.020(3) 2_545 ?
O13 Sn1 2.049(3) 2_445 ?
O23 Sn2 2.042(3) 1_655 ?

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
O22 Sn1 O22 180.0 . 3 ?
O22 Sn1 O12 86.94(12) . 2 ?
O22 Sn1 O12 93.07(12) 3 2 ?
O22 Sn1 O12 93.06(12) . 4 ?
O22 Sn1 O12 86.93(12) 3 4 ?
O12 Sn1 O12 180.0(2) 2 4 ?
O22 Sn1 O13 90.67(12) . 2_455 ?
O22 Sn1 O13 89.33(12) 3 2_455 ?
O12 Sn1 O13 88.35(12) 2 2_455 ?
O12 Sn1 O13 91.65(12) 4 2_455 ?
O22 Sn1 O13 89.33(12) . 4_655 ?
O22 Sn1 O13 90.67(12) 3 4_655 ?
O12 Sn1 O13 91.65(12) 2 4_655 ?
O12 Sn1 O13 88.35(12) 4 4_655 ?
O13 Sn1 O13 180.0(2) 2_455 4_655 ?
O24 Sn2 O24 180.0 . 3_456 ?
O24 Sn2 O11 92.83(13) . 3_456 ?
O24 Sn2 O11 87.17(13) 3_456 3_456 ?
O24 Sn2 O11 87.17(13) . . ?
O24 Sn2 O11 92.83(13) 3_456 . ?
O11 Sn2 O11 180.0 3_456 . ?
O24 Sn2 O23 91.07(12) . 1_455 ?
O24 Sn2 O23 88.93(12) 3_456 1_455 ?
O11 Sn2 O23 94.12(12) 3_456 1_455 ?
O11 Sn2 O23 85.88(12) . 1_455 ?
O24 Sn2 O23 88.93(12) . 3_556 ?
O24 Sn2 O23 91.07(12) 3_456 3_556 ?
O11 Sn2 O23 85.88(12) 3_456 3_556 ?
O11 Sn2 O23 94.12(12) . 3_556 ?
O23 Sn2 O23 180.0 1_455 3_556 ?
O14 S1 O11 115.45(19) . . ?
O14 S1 O12 114.98(19) . . ?
O11 S1 O12 102.50(18) . . ?
O14 S1 O13 113.13(19) . . ?
O11 S1 O13 105.49(17) . . ?
O12 S1 O13 103.97(17) . . ?
O21 S2 O22 114.32(19) . . ?
O21 S2 O23 113.99(19) . . ?
O22 S2 O23 104.46(17) . . ?
O21 S2 O24 112.9(2) . . ?
O22 S2 O24 103.69(18) . . ?
O23 S2 O24 106.50(17) . . ?
S1 O11 Sn2 143.2(2) . . ?
S1 O12 Sn1 138.32(19) . 2_545 ?
S1 O13 Sn1 126.49(18) . 2_445 ?
S2 O22 Sn1 136.21(18) . . ?
S2 O23 Sn2 138.2(2) . 1_655 ?
S2 O24 Sn2 139.62(19) . . ?

_refine_diff_density_max         2.772
_refine_diff_density_min         -3.785
_refine_diff_density_rms         0.345

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_mo_PN45_0m
_database_code_depnum_ccdc_archive 'CCDC 2081699'
loop_
_audit_author_name
_audit_author_address
'Matthias Haemmer'
;Universitaet Augsburg
Germany
;
_audit_update_record             
;
2021-05-04 deposited with the CCDC.	2021-08-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            'Tin(IV) Sulfate'
_chemical_melting_point          ?
_chemical_formula_moiety         'O8 S2 Sn'
_chemical_formula_sum            'O8 S2 Sn'
_chemical_formula_weight         310.81

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   7.5390(3)
_cell_length_b                   8.0239(3)
_cell_length_c                   9.1447(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.496(2)
_cell_angle_gamma                90
_cell_volume                     552.66(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    286(2)
_cell_measurement_reflns_used    3970
_cell_measurement_theta_min      3.379
_cell_measurement_theta_max      42.496

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.735
_exptl_crystal_F_000             584
_exptl_transmission_factor_min   0.4154
_exptl_transmission_factor_max   0.7498
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    5.381
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   
; 
 multi-scan absorption correction using SADABS 
(G. M. Sheldrick, (1996). SADABS. Program for Empirical 
Absorption Correction. University of Göttingen, Germany.)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      286(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'D8 Venture Bruker'
_diffrn_measurement_method       'generic phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            41984
_diffrn_reflns_av_unetI/netI     0.0188
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.379
_diffrn_reflns_theta_max         42.496
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3970
_reflns_number_gt                3585
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0116P)²+0.3815P] 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
_refine_ls_extinction_coef       0.0079(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3970
_refine_ls_number_parameters     101
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0207
_refine_ls_R_factor_gt           0.0158
_refine_ls_wR_factor_ref         0.0333
_refine_ls_wR_factor_gt          0.0325
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.002
_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 0.47634(2) 0.76560(2) 0.15989(2) 0.00520(2) Uani 1 1 d . . . . .
S1 S 0.76125(3) 1.05382(3) 0.10574(3) 0.00623(4) Uani 1 1 d . . . . .
S2 S 0.72985(3) 0.57594(3) -0.07209(3) 0.00613(4) Uani 1 1 d . . . . .
O11 O 0.88289(12) 0.92022(11) 0.09936(10) 0.01330(14) Uani 1 1 d . . . . .
O12 O 0.68727(11) 0.68732(11) 0.28692(9) 0.01020(13) Uani 1 1 d . . . . .
O13 O 0.26633(10) 0.85929(11) 0.03853(9) 0.00956(12) Uani 1 1 d . . . . .
O14 O 0.57957(10) 0.99847(10) 0.14989(9) 0.00903(12) Uani 1 1 d . . . . .
O21 O 0.81230(13) 0.49587(12) 0.05053(10) 0.01446(15) Uani 1 1 d . . . . .
O22 O 0.35148(12) 0.81921(12) 0.34519(9) 0.01241(14) Uani 1 1 d . . . . .
O23 O 0.35188(12) 0.54300(11) 0.18232(9) 0.01158(13) Uani 1 1 d . . . . .
O24 O 0.58148(11) 0.69057(12) -0.03118(9) 0.01204(14) 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
Sn1 O22 2.0203(8) . ?
Sn1 O14 2.0277(8) . ?
Sn1 O12 2.0277(8) . ?
Sn1 O23 2.0321(8) . ?
Sn1 O13 2.0373(8) . ?
Sn1 O24 2.0407(8) . ?
S1 O11 1.4136(9) . ?
S1 O12 1.4928(9) 2_655 ?
S1 O13 1.4987(8) 3_675 ?
S1 O14 1.5114(8) . ?
S2 O21 1.4127(9) . ?
S2 O22 1.4769(8) 4_675 ?
S2 O23 1.5008(9) 3_665 ?
S2 O24 1.5079(9) . ?
O12 S1 1.4928(9) 2_645 ?
O13 S1 1.4987(8) 3_675 ?
O22 S2 1.4769(8) 4_576 ?
O23 S2 1.5008(9) 3_665 ?

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
O22 Sn1 O14 92.03(4) . . ?
O22 Sn1 O12 88.16(4) . . ?
O14 Sn1 O12 91.05(3) . . ?
O22 Sn1 O23 82.44(4) . . ?
O14 Sn1 O23 173.88(3) . . ?
O12 Sn1 O23 91.37(4) . . ?
O22 Sn1 O13 89.94(3) . . ?
O14 Sn1 O13 85.76(3) . . ?
O12 Sn1 O13 176.23(4) . . ?
O23 Sn1 O13 91.60(4) . . ?
O22 Sn1 O24 173.48(4) . . ?
O14 Sn1 O24 93.96(4) . . ?
O12 Sn1 O24 94.30(4) . . ?
O23 Sn1 O24 91.46(4) . . ?
O13 Sn1 O24 87.94(3) . . ?
O11 S1 O12 114.88(5) . 2_655 ?
O11 S1 O13 112.45(5) . 3_675 ?
O12 S1 O13 105.49(5) 2_655 3_675 ?
O11 S1 O14 112.66(5) . . ?
O12 S1 O14 104.35(5) 2_655 . ?
O13 S1 O14 106.21(5) 3_675 . ?
O21 S2 O22 113.84(6) . 4_675 ?
O21 S2 O23 113.42(6) . 3_665 ?
O22 S2 O23 105.31(5) 4_675 3_665 ?
O21 S2 O24 112.71(5) . . ?
O22 S2 O24 105.27(6) 4_675 . ?
O23 S2 O24 105.50(5) 3_665 . ?
S1 O12 Sn1 140.71(6) 2_645 . ?
S1 O13 Sn1 136.55(5) 3_675 . ?
S1 O14 Sn1 129.56(5) . . ?
S2 O22 Sn1 150.84(6) 4_576 . ?
S2 O23 Sn1 131.99(5) 3_665 . ?
S2 O24 Sn1 135.43(6) . . ?

_refine_diff_density_max         0.879
_refine_diff_density_min         -0.636
_refine_diff_density_rms         0.147

_shelxl_version_number           2013-4

