# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_mo_MH615_1_0m
_audit_block_doi                 10.5517/ccdc.csd.cc2bwt24
_database_code_depnum_ccdc_archive 'CCDC 2171676'
loop_
_audit_author_name
_audit_author_address
'Matthias Haemmer'
;Universitaet Augsburg
Germany
;
_audit_update_record             
;
2022-05-09 deposited with the CCDC.	2022-09-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        'Cadmium(II) Borosulfate'
_chemical_name_common            Cadmiumborosulfate
_chemical_melting_point          ?
_chemical_formula_moiety         'B2 Cd O16 S4'
_chemical_formula_sum            'B2 Cd O16 S4'
_chemical_formula_weight         518.26

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0013 0.0007 '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'
Cd Cd -0.8075 1.2024 '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                   8.0765(12)
_cell_length_b                   7.9746(12)
_cell_length_c                   9.3953(13)
_cell_angle_alpha                90
_cell_angle_beta                 110.010(7)
_cell_angle_gamma                90
_cell_volume                     568.59(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    250(2)
_cell_measurement_reflns_used    2230
_cell_measurement_theta_min      2.879
_cell_measurement_theta_max      33.499

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.027
_exptl_crystal_F_000             500
_exptl_transmission_factor_min   0.6554
_exptl_transmission_factor_max   0.7488
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    2.758
_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            23626
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_av_R_equivalents  0.0819
_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       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.879
_diffrn_reflns_theta_max         33.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2230
_reflns_number_gt                1827
_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)+(0.0272P)²+0.3770P] 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         2230
_refine_ls_number_parameters     106
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0301
_refine_ls_wR_factor_ref         0.0669
_refine_ls_wR_factor_gt          0.0640
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_restrained_S_all      1.112
_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
Cd1 Cd 0.0000 0.0000 0.0000 0.00981(7) Uani 1 2 d S . P . .
S1 S 0.18967(7) 0.41774(7) 0.14024(6) 0.00795(11) Uani 1 1 d . . . . .
S2 S -0.29299(8) 0.17394(7) 0.15331(7) 0.01002(11) Uani 1 1 d . . . . .
O11 O 0.1507(2) -0.0900(3) 0.2337(2) 0.0170(4) Uani 1 1 d . . . . .
O12 O 0.1211(2) 0.2612(2) 0.0700(2) 0.0134(3) Uani 1 1 d . . . . .
O13 O 0.2190(2) 0.5381(2) 0.0247(2) 0.0118(3) Uani 1 1 d . . . . .
O14 O 0.0544(2) 0.5097(2) 0.1916(2) 0.0116(3) Uani 1 1 d . . . . .
O21 O -0.4611(3) 0.2402(3) 0.0757(2) 0.0241(4) Uani 1 1 d . . . . .
O22 O -0.2297(3) 0.0485(3) 0.0745(3) 0.0213(4) Uani 1 1 d . . . . .
O23 O -0.2759(2) 0.1071(2) 0.3100(2) 0.0153(4) Uani 1 1 d . . . . .
O24 O -0.1515(2) 0.3096(2) 0.2069(2) 0.0144(4) Uani 1 1 d . . . . .
B1 B -0.1375(4) 0.4715(3) 0.1417(3) 0.0101(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
Cd1 O22 2.2294(19) . ?
Cd1 O22 2.2294(19) 3 ?
Cd1 O11 2.2332(19) 3 ?
Cd1 O11 2.2332(19) . ?
Cd1 O12 2.2997(17) 3 ?
Cd1 O12 2.2997(17) . ?
S1 O11 1.4230(19) 2 ?
S1 O12 1.4317(18) . ?
S1 O14 1.5246(17) . ?
S1 O13 1.5267(18) . ?
S2 O21 1.406(2) . ?
S2 O22 1.439(2) . ?
S2 O23 1.5267(19) . ?
S2 O24 1.5283(19) . ?
O11 S1 1.4230(19) 2_545 ?
O13 B1 1.477(3) 3_565 ?
O14 B1 1.489(3) . ?
O23 B1 1.443(3) 2_445 ?
O24 B1 1.450(3) . ?
B1 O23 1.443(3) 2_455 ?
B1 O13 1.477(3) 3_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
O22 Cd1 O22 180.0 . 3 ?
O22 Cd1 O11 91.20(8) . 3 ?
O22 Cd1 O11 88.80(8) 3 3 ?
O22 Cd1 O11 88.80(8) . . ?
O22 Cd1 O11 91.20(8) 3 . ?
O11 Cd1 O11 180.0 3 . ?
O22 Cd1 O12 85.91(7) . 3 ?
O22 Cd1 O12 94.09(7) 3 3 ?
O11 Cd1 O12 88.54(7) 3 3 ?
O11 Cd1 O12 91.46(7) . 3 ?
O22 Cd1 O12 94.09(7) . . ?
O22 Cd1 O12 85.91(7) 3 . ?
O11 Cd1 O12 91.46(7) 3 . ?
O11 Cd1 O12 88.54(7) . . ?
O12 Cd1 O12 180.0 3 . ?
O11 S1 O12 116.30(11) 2 . ?
O11 S1 O14 107.50(11) 2 . ?
O12 S1 O14 111.05(10) . . ?
O11 S1 O13 107.61(11) 2 . ?
O12 S1 O13 110.49(10) . . ?
O14 S1 O13 102.99(10) . . ?
O21 S2 O22 116.40(14) . . ?
O21 S2 O23 112.56(12) . . ?
O22 S2 O23 108.83(12) . . ?
O21 S2 O24 112.65(12) . . ?
O22 S2 O24 107.74(11) . . ?
O23 S2 O24 96.82(10) . . ?
S1 O11 Cd1 146.95(12) 2_545 . ?
S1 O12 Cd1 168.85(12) . . ?
B1 O13 S1 126.79(15) 3_565 . ?
B1 O14 S1 125.70(16) . . ?
S2 O22 Cd1 139.69(13) . . ?
B1 O23 S2 132.16(18) 2_445 . ?
B1 O24 S2 130.47(18) . . ?
O23 B1 O24 114.7(2) 2_455 . ?
O23 B1 O13 106.5(2) 2_455 3_565 ?
O24 B1 O13 109.3(2) . 3_565 ?
O23 B1 O14 108.2(2) 2_455 . ?
O24 B1 O14 105.8(2) . . ?
O13 B1 O14 112.50(19) 3_565 . ?

_refine_diff_density_max         0.871
_refine_diff_density_min         -0.861
_refine_diff_density_rms         0.246

####################################################################### 
# 
# 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_Cd[B2(SO4)4]
_database_code_depnum_ccdc_archive 'CCDC 2176209'
loop_
_audit_author_name
_audit_author_address
'Gunter Heymann'
;University Innsbruck
Austria
;
_audit_update_record             
;
2022-05-31 deposited with the CCDC.	2022-09-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'B2 Cd O16 S4'
_chemical_formula_weight         518.25

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0013 0.0007 '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'
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'

_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                   8.0611(9)
_cell_length_b                   7.9599(5)
_cell_length_c                   9.4045(10)
_cell_angle_alpha                90
_cell_angle_beta                 109.959(3)
_cell_angle_gamma                90
_cell_volume                     567.20(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9689
_cell_measurement_theta_min      3.45
_cell_measurement_theta_max      41.26

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.035
_exptl_crystal_F_000             500
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.172
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    2.765
_shelx_estimated_absorpt_T_min   0.648
_shelx_estimated_absorpt_T_max   0.852
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4860
_exptl_absorpt_correction_T_max  0.5704
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec Microfocus'
_diffrn_radiation_monochromator  'multi layered optics'
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON 100'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 10.4
_diffrn_reflns_number            56664
_diffrn_reflns_av_unetI/netI     0.0115
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.882
_diffrn_reflns_theta_max         41.307
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3799
_reflns_number_gt                3578
_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       'Bruker Apex II'
_computing_cell_refinement       'Bruker SAINT-V 8.34A'
_computing_data_reduction        'Bruker SAINT-V 8.34A'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_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)+(0.0189P)²+0.2186P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_extinction_coef       0.0168(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3799
_refine_ls_number_parameters     107
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0163
_refine_ls_R_factor_gt           0.0143
_refine_ls_wR_factor_ref         0.0386
_refine_ls_wR_factor_gt          0.0379
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_restrained_S_all      1.138
_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 0.500000 0.000000 0.500000 0.00668(2) Uani 1 2 d S . P . .
B1 B 0.63702(10) 0.47128(10) 0.35826(9) 0.00709(10) Uani 1 1 d . . . . .
S1 S 0.79300(2) 0.17353(2) 0.34630(2) 0.00684(3) Uani 1 1 d . . . . .
S2 S 0.30992(2) 0.41840(2) 0.36000(2) 0.00549(3) Uani 1 1 d . . . . .
O111 O 0.65001(8) 0.30889(7) 0.29269(6) 0.01016(8) Uani 1 1 d . . . . .
O121 O 0.44574(8) 0.51036(7) 0.30875(7) 0.00812(8) Uani 1 1 d . . . . .
O122 O 0.27991(8) 0.53874(7) 0.47474(6) 0.00846(8) Uani 1 1 d . . . . .
O11 O 0.73089(9) 0.04749(9) 0.42653(8) 0.01499(10) Uani 1 1 d . . . . .
O12 O 0.96217(8) 0.24062(9) 0.42293(8) 0.01686(11) Uani 1 1 d . . . . .
O21 O 0.37887(8) 0.26187(7) 0.43064(6) 0.00958(8) Uani 1 1 d . . . . .
O22 O 0.14966(8) 0.41051(8) 0.23372(6) 0.01226(9) Uani 1 1 d . . . . .
O112 O 0.77440(8) 0.10614(8) 0.18978(6) 0.01113(9) 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
Cd1 O11 2.2277(6) . ?
Cd1 O11 2.2277(6) 3_656 ?
Cd1 O22 2.2324(6) 4_666 ?
Cd1 O22 2.2324(6) 2_545 ?
Cd1 O21 2.2998(6) 3_656 ?
Cd1 O21 2.2998(6) . ?
B1 O112 1.4445(10) 2_655 ?
B1 O111 1.4512(10) . ?
B1 O121 1.4836(10) . ?
B1 O122 1.4843(10) 3_666 ?
S1 O12 1.4119(7) . ?
S1 O11 1.4437(7) . ?
S1 O112 1.5253(6) . ?
S1 O111 1.5319(6) . ?
S2 O22 1.4269(6) . ?
S2 O21 1.4321(6) . ?
S2 O122 1.5227(6) . ?
S2 O121 1.5254(6) . ?

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
O11 Cd1 O11 180.0 . 3_656 ?
O11 Cd1 O22 91.34(3) . 4_666 ?
O11 Cd1 O22 88.66(3) 3_656 4_666 ?
O11 Cd1 O22 88.66(3) . 2_545 ?
O11 Cd1 O22 91.34(3) 3_656 2_545 ?
O22 Cd1 O22 180.0 4_666 2_545 ?
O11 Cd1 O21 85.58(2) . 3_656 ?
O11 Cd1 O21 94.42(2) 3_656 3_656 ?
O22 Cd1 O21 88.60(2) 4_666 3_656 ?
O22 Cd1 O21 91.40(2) 2_545 3_656 ?
O11 Cd1 O21 94.42(2) . . ?
O11 Cd1 O21 85.58(2) 3_656 . ?
O22 Cd1 O21 91.40(2) 4_666 . ?
O22 Cd1 O21 88.60(2) 2_545 . ?
O21 Cd1 O21 180.0 3_656 . ?
O112 B1 O111 114.45(6) 2_655 . ?
O112 B1 O121 108.53(6) 2_655 . ?
O111 B1 O121 105.75(6) . . ?
O112 B1 O122 106.16(6) 2_655 3_666 ?
O111 B1 O122 109.26(6) . 3_666 ?
O121 B1 O122 112.86(6) . 3_666 ?
O12 S1 O11 116.29(4) . . ?
O12 S1 O112 112.66(4) . . ?
O11 S1 O112 108.82(4) . . ?
O12 S1 O111 112.90(4) . . ?
O11 S1 O111 107.73(4) . . ?
O112 S1 O111 96.59(3) . . ?
O22 S2 O21 116.46(4) . . ?
O22 S2 O122 107.45(4) . . ?
O21 S2 O122 110.42(3) . . ?
O22 S2 O121 107.56(4) . . ?
O21 S2 O121 110.94(3) . . ?
O122 S2 O121 103.11(3) . . ?
B1 O111 S1 129.93(5) . . ?
B1 O121 S2 125.55(5) . . ?
B1 O122 S2 126.34(5) 3_666 . ?
S1 O11 Cd1 139.07(4) . . ?
S2 O21 Cd1 168.57(4) . . ?
S2 O22 Cd1 146.81(4) . 2 ?
B1 O112 S1 131.83(5) 2_645 . ?

_refine_diff_density_max         0.705
_refine_diff_density_min         -0.448
_refine_diff_density_rms         0.110

####################################################################### 
# 
# 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_B(SO4)(HSO4)
_database_code_depnum_ccdc_archive 'CCDC 2207483'
loop_
_audit_author_name
_audit_author_address
'Gunter Heymann'
;University Innsbruck
Austria
;
_audit_update_record             
;
2022-09-15 deposited with the CCDC.	2022-09-22 downloaded from the CCDC.
;


_audit_creation_method           'Olex2 1.2'
_shelxl_version_number           2013-4
_chemical_formula_moiety         'B2 H2 O16 S4'
_chemical_formula_sum            'B2 H2 O16 S4'
_chemical_formula_weight         407.88

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 '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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.7014(7)
_cell_length_b                   8.5004(8)
_cell_length_c                   8.7264(8)
_cell_angle_alpha                92.407(3)
_cell_angle_beta                 97.849(3)
_cell_angle_gamma                90.310(3)
_cell_volume                     565.39(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6113
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      37.38
_cell_measurement_theta_min      2.35
_shelx_estimated_absorpt_T_max   0.7474
_shelx_estimated_absorpt_T_min   0.6890
_exptl_absorpt_coefficient_mu    0.942
_exptl_absorpt_correction_T_max  0.7474
_exptl_absorpt_correction_T_min  0.6890
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2014/5 (Bruker,2014/5)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.396
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.09
_exptl_special_details           ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_unetI/netI     0.0199
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            46145
_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         37.897
_diffrn_reflns_theta_min         2.358
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON 100'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Incoatec Microfocus'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5468
_reflns_number_total             6113
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker Apex II'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.028
_refine_diff_density_min         -0.618
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       0.0057(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         6113
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0252
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0368P)²+0.3197P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0683
_refine_ls_wR_factor_ref         0.0707
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_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
S3 S 0.81531(3) 0.64053(2) 0.39435(2) 0.00752(4) Uani 1 1 d . . . . .
S1 S 0.80911(3) 1.14033(2) 0.18475(2) 0.00849(4) Uani 1 1 d . . . . .
S2 S 0.33841(3) 0.92088(3) 0.34981(2) 0.00867(4) Uani 1 1 d . . . . .
S4 S 0.32776(3) 0.45030(2) 0.11409(2) 0.00850(4) Uani 1 1 d . . . . .
O11 O 0.82226(9) 0.52737(8) 0.25845(8) 0.00995(10) Uani 1 1 d . . . . .
O006 O 0.51305(9) 0.49962(8) 0.19147(8) 0.01066(11) Uani 1 1 d . . . . .
O13 O 0.68621(9) 0.27024(8) 0.22234(8) 0.01190(11) Uani 1 1 d . . . . .
O6 O 0.51402(9) 0.98528(8) 0.30962(8) 0.01027(11) Uani 1 1 d . . . . .
O10 O 0.69517(10) 0.56942(9) 0.49428(9) 0.01437(12) Uani 1 1 d . . . . .
O3 O 0.82026(9) 1.04186(8) 0.32414(8) 0.01059(11) Uani 1 1 d . . . . .
O8 O 0.36351(10) 0.78083(8) 0.43206(9) 0.01341(12) Uani 1 1 d . . . . .
O12 O 0.71465(10) 0.42191(8) 0.00528(8) 0.01126(11) Uani 1 1 d . . . . .
O9 O 0.98456(9) 0.68024(9) 0.46898(9) 0.01450(12) Uani 1 1 d . . . . .
O5 O 0.71545(9) 0.77574(8) 0.31959(8) 0.01065(11) Uani 1 1 d . . . . .
O4 O 0.72049(9) 0.94295(8) 0.54695(8) 0.01085(11) Uani 1 1 d . . . . .
O15 O 0.32803(11) 0.29860(8) 0.04025(9) 0.01592(13) Uani 1 1 d . . . . .
O2 O 0.97413(10) 1.19419(10) 0.15691(10) 0.01809(14) Uani 1 1 d . . . . .
O7 O 0.21762(10) 0.91921(10) 0.20928(8) 0.01603(13) Uani 1 1 d . . . . .
O1 O 0.70989(13) 1.03943(10) 0.05699(9) 0.02033(16) Uani 1 1 d . . . . .
O14 O 0.21285(10) 0.48324(10) 0.22794(8) 0.01482(13) Uani 1 1 d . . . . .
B1 B 0.68759(13) 0.93735(11) 0.37865(11) 0.00845(14) Uani 1 1 d . . . . .
B2 B 0.67992(13) 0.43142(11) 0.16564(11) 0.00879(14) Uani 1 1 d . . . . .
H1 H 0.738(3) 1.055(3) -0.028(3) 0.053(7) Uiso 1 1 d . . . . .
H10 H 0.734(3) 0.556(3) 0.585(3) 0.058(8) Uiso 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
S3 O11 1.5022(7) . ?
S3 O10 1.4969(7) . ?
S3 O9 1.4078(7) . ?
S3 O5 1.5078(7) . ?
S1 O13 1.5128(7) 1_565 ?
S1 O3 1.4985(7) . ?
S1 O2 1.4040(8) . ?
S1 O1 1.4975(8) . ?
S2 O6 1.5457(7) . ?
S2 O8 1.4164(7) . ?
S2 O4 1.5449(7) 2_676 ?
S2 O7 1.4339(8) . ?
S4 O006 1.5410(7) . ?
S4 O12 1.5420(7) 2_665 ?
S4 O15 1.4172(8) . ?
S4 O14 1.4381(7) . ?
O11 B2 1.4884(12) . ?
O006 B2 1.4542(12) . ?
O13 S1 1.5128(7) 1_545 ?
O13 B2 1.4749(12) . ?
O6 B1 1.4568(12) . ?
O3 B1 1.4892(12) . ?
O12 S4 1.5420(7) 2_665 ?
O12 B2 1.4592(12) . ?
O5 B1 1.4740(11) . ?
O4 S2 1.5449(7) 2_676 ?
O4 B1 1.4546(12) . ?

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
O11 S3 O5 101.88(4) . . ?
O10 S3 O11 107.01(4) . . ?
O10 S3 O5 105.37(4) . . ?
O9 S3 O11 111.38(4) . . ?
O9 S3 O10 115.43(5) . . ?
O9 S3 O5 114.60(4) . . ?
O3 S1 O13 102.82(4) . 1_565 ?
O2 S1 O13 114.05(5) . 1_565 ?
O2 S1 O3 112.47(5) . . ?
O2 S1 O1 115.48(5) . . ?
O1 S1 O13 106.30(5) . 1_565 ?
O1 S1 O3 104.51(4) . . ?
O8 S2 O6 111.18(4) . . ?
O8 S2 O4 111.23(4) . 2_676 ?
O8 S2 O7 119.06(5) . . ?
O4 S2 O6 101.95(4) 2_676 . ?
O7 S2 O6 106.33(4) . . ?
O7 S2 O4 105.57(4) . 2_676 ?
O006 S4 O12 102.17(4) . 2_665 ?
O15 S4 O006 111.20(4) . . ?
O15 S4 O12 111.13(4) . 2_665 ?
O15 S4 O14 120.23(5) . . ?
O14 S4 O006 106.03(4) . . ?
O14 S4 O12 104.38(4) . 2_665 ?
B2 O11 S3 129.96(6) . . ?
B2 O006 S4 128.21(6) . . ?
B2 O13 S1 127.11(6) . 1_545 ?
B1 O6 S2 125.44(6) . . ?
B1 O3 S1 130.74(6) . . ?
B2 O12 S4 125.82(6) . 2_665 ?
B1 O5 S3 131.15(6) . . ?
B1 O4 S2 123.75(6) . 2_676 ?
O6 B1 O3 108.41(7) . . ?
O6 B1 O5 107.59(7) . . ?
O5 B1 O3 107.82(7) . . ?
O4 B1 O6 116.30(7) . . ?
O4 B1 O3 107.22(7) . . ?
O4 B1 O5 109.21(7) . . ?
O006 B2 O11 108.04(7) . . ?
O006 B2 O13 108.16(7) . . ?
O006 B2 O12 115.89(7) . . ?
O13 B2 O11 108.74(7) . . ?
O12 B2 O11 108.14(7) . . ?
O12 B2 O13 107.70(7) . . ?

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
S3 O11 B2 O006 18.84(11) . . . . ?
S3 O11 B2 O13 -98.33(8) . . . . ?
S3 O11 B2 O12 144.99(7) . . . . ?
S3 O5 B1 O6 -146.87(7) . . . . ?
S3 O5 B1 O3 96.39(9) . . . . ?
S3 O5 B1 O4 -19.81(11) . . . . ?
S1 O13 B2 O11 -79.73(9) 1_545 . . . ?
S1 O13 B2 O006 163.18(6) 1_545 . . . ?
S1 O13 B2 O12 37.24(11) 1_545 . . . ?
S1 O3 B1 O6 -21.73(11) . . . . ?
S1 O3 B1 O5 94.47(9) . . . . ?
S1 O3 B1 O4 -148.04(7) . . . . ?
S2 O6 B1 O3 -172.56(6) . . . . ?
S2 O6 B1 O5 71.08(9) . . . . ?
S2 O6 B1 O4 -51.73(10) . . . . ?
S2 O4 B1 O6 -42.35(11) 2_676 . . . ?
S2 O4 B1 O3 79.12(9) 2_676 . . . ?
S2 O4 B1 O5 -164.30(6) 2_676 . . . ?
S4 O006 B2 O11 175.69(6) . . . . ?
S4 O006 B2 O13 -66.76(10) . . . . ?
S4 O006 B2 O12 54.23(11) . . . . ?
S4 O12 B2 O11 -80.62(9) 2_665 . . . ?
S4 O12 B2 O006 40.79(11) 2_665 . . . ?
S4 O12 B2 O13 162.03(6) 2_665 . . . ?
O11 S3 O5 B1 -167.82(8) . . . . ?
O13 S1 O3 B1 70.08(8) 1_565 . . . ?
O10 S3 O11 B2 40.07(9) . . . . ?
O10 S3 O5 B1 80.59(9) . . . . ?
O8 S2 O6 B1 -15.23(8) . . . . ?
O12 S4 O006 B2 -102.52(8) 2_665 . . . ?
O9 S3 O11 B2 167.09(7) . . . . ?
O9 S3 O5 B1 -47.42(9) . . . . ?
O5 S3 O11 B2 -70.27(8) . . . . ?
O4 S2 O6 B1 103.39(7) 2_676 . . . ?
O15 S4 O006 B2 16.12(9) . . . . ?
O2 S1 O3 B1 -166.80(8) . . . . ?
O7 S2 O6 B1 -146.25(7) . . . . ?
O1 S1 O3 B1 -40.80(9) . . . . ?
O14 S4 O006 B2 148.44(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
