# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_yen015
_audit_block_doi                 10.25505/fiz.icsd.cc2jxgyw
_database_code_depnum_ccdc_archive 'CCDC 2351069'
loop_
_audit_author_name
_audit_author_address
'Haotian Tian'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2024-04-25 deposited with the CCDC.	2024-06-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'H3 N O3 S, N O3, Rb'
_chemical_formula_sum            'H3 N2 O6 Rb S'
_chemical_formula_weight         244.57

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
N N 0.0061 0.0033 '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'
Rb Rb -0.9393 2.9676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           26
_space_group_name_H-M_alt        'P m c 21'
_space_group_name_Hall           'P 2c -2'

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

_cell_length_a                   5.6303(3)
_cell_length_b                   7.4552(5)
_cell_length_c                   8.0537(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     338.05(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    310(2)
_cell_measurement_reflns_used    3231
_cell_measurement_theta_min      2.73
_cell_measurement_theta_max      27.49

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.403
_exptl_crystal_F_000             236
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.107
_exptl_crystal_size_mid          0.092
_exptl_crystal_size_min          0.088
_exptl_absorpt_coefficient_mu    7.613
_shelx_estimated_absorpt_T_min   0.496
_shelx_estimated_absorpt_T_max   0.554
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.8115
_exptl_absorpt_correction_T_max  0.9617
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      310(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3669
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.732
_diffrn_reflns_theta_max         27.489
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_point_group_measured_fraction_full 0.962
_reflns_number_total             824
_reflns_number_gt                795
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.811
_reflns_Friedel_fraction_max     0.929
_reflns_Friedel_fraction_full    0.930

_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. 
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+0.0147P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.017(15)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         824
_refine_ls_number_parameters     61
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0219
_refine_ls_R_factor_gt           0.0200
_refine_ls_wR_factor_ref         0.0454
_refine_ls_wR_factor_gt          0.0428
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_restrained_S_all      1.140
_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
Rb Rb 0.000000 0.37865(7) 0.59772(9) 0.03497(16) Uani 1 2 d S T P . .
S S 0.500000 0.71367(19) 0.37704(18) 0.0289(3) Uani 1 2 d S T P . .
O1 O 0.2846(7) 0.6308(5) 0.4243(6) 0.0681(13) Uani 1 1 d . . . . .
O2 O 0.500000 0.7775(7) 0.2109(6) 0.0502(13) Uani 1 2 d S T P . .
O3 O 0.8087(5) 0.8202(5) 0.7915(5) 0.0544(10) Uani 1 1 d . . . . .
O4 O 1.000000 0.9791(7) 0.6146(8) 0.0562(13) Uani 1 2 d S T P . .
N1 N 0.500000 0.9126(7) 0.4965(7) 0.0327(11) Uani 1 2 d DS T P . .
H1NA H 0.500000 1.023(5) 0.461(9) 0.049 Uiso 1 2 d DS U P . .
H1NB H 0.624(6) 0.912(6) 0.562(5) 0.049 Uiso 1 1 d D U . . .
N2 N 1.000000 0.8739(6) 0.7322(7) 0.0356(12) Uani 1 2 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
Rb O1 2.837(3) 4 ?
Rb O1 2.837(3) . ?
Rb O4 2.982(5) 1_445 ?
Rb O3 3.072(4) 3_464 ?
Rb O3 3.072(4) 2_664 ?
Rb O1 3.081(5) 3_565 ?
Rb O1 3.081(5) 2_565 ?
Rb O2 3.180(2) 2_565 ?
Rb O2 3.180(2) 2_665 ?
Rb N2 3.495(6) 2_664 ?
Rb S 3.6687(10) 2_665 ?
Rb S 3.6687(10) 2_565 ?
S O1 1.414(3) . ?
S O1 1.414(3) 4_655 ?
S O2 1.420(5) . ?
S N1 1.768(5) . ?
O3 N2 1.244(4) . ?
O4 N2 1.230(8) . ?

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
O1 Rb O1 68.77(19) 4 . ?
O1 Rb O4 133.17(12) 4 1_445 ?
O1 Rb O4 133.17(12) . 1_445 ?
O1 Rb O3 74.13(11) 4 3_464 ?
O1 Rb O3 97.03(11) . 3_464 ?
O4 Rb O3 63.55(14) 1_445 3_464 ?
O1 Rb O3 97.04(11) 4 2_664 ?
O1 Rb O3 74.13(11) . 2_664 ?
O4 Rb O3 63.55(14) 1_445 2_664 ?
O3 Rb O3 41.04(12) 3_464 2_664 ?
O1 Rb O1 136.80(9) 4 3_565 ?
O1 Rb O1 98.14(13) . 3_565 ?
O4 Rb O1 86.47(14) 1_445 3_565 ?
O3 Rb O1 148.95(10) 3_464 3_565 ?
O3 Rb O1 119.48(9) 2_664 3_565 ?
O1 Rb O1 98.14(13) 4 2_565 ?
O1 Rb O1 136.81(9) . 2_565 ?
O4 Rb O1 86.47(14) 1_445 2_565 ?
O3 Rb O1 119.48(9) 3_464 2_565 ?
O3 Rb O1 148.95(10) 2_664 2_565 ?
O1 Rb O1 62.68(15) 3_565 2_565 ?
O1 Rb O2 83.32(12) 4 2_565 ?
O1 Rb O2 152.08(13) . 2_565 ?
O4 Rb O2 67.74(10) 1_445 2_565 ?
O3 Rb O2 75.11(11) 3_464 2_565 ?
O3 Rb O2 111.33(11) 2_664 2_565 ?
O1 Rb O2 101.97(11) 3_565 2_565 ?
O1 Rb O2 44.48(10) 2_565 2_565 ?
O1 Rb O2 152.08(13) 4 2_665 ?
O1 Rb O2 83.32(12) . 2_665 ?
O4 Rb O2 67.74(10) 1_445 2_665 ?
O3 Rb O2 111.33(11) 3_464 2_665 ?
O3 Rb O2 75.11(11) 2_664 2_665 ?
O1 Rb O2 44.48(10) 3_565 2_665 ?
O1 Rb O2 101.97(11) 2_565 2_665 ?
O2 Rb O2 124.58(16) 2_565 2_665 ?
O1 Rb N2 86.69(12) 4 2_664 ?
O1 Rb N2 86.69(12) . 2_664 ?
O4 Rb N2 60.01(16) 1_445 2_664 ?
O3 Rb N2 20.58(6) 3_464 2_664 ?
O3 Rb N2 20.58(6) 2_664 2_664 ?
O1 Rb N2 134.99(9) 3_565 2_664 ?
O1 Rb N2 134.99(9) 2_565 2_664 ?
O2 Rb N2 92.53(10) 2_565 2_664 ?
O2 Rb N2 92.53(10) 2_665 2_664 ?
O1 Rb S 149.25(9) 4 2_665 ?
O1 Rb S 89.58(10) . 2_665 ?
O4 Rb S 77.57(8) 1_445 2_665 ?
O3 Rb S 132.12(7) 3_464 2_665 ?
O3 Rb S 97.63(7) 2_664 2_665 ?
O1 Rb S 22.04(7) 3_565 2_665 ?
O1 Rb S 82.60(8) 2_565 2_665 ?
O2 Rb S 115.78(8) 2_565 2_665 ?
O2 Rb S 22.51(8) 2_665 2_665 ?
N2 Rb S 114.55(5) 2_664 2_665 ?
O1 Rb S 89.58(10) 4 2_565 ?
O1 Rb S 149.25(9) . 2_565 ?
O4 Rb S 77.57(8) 1_445 2_565 ?
O3 Rb S 97.63(7) 3_464 2_565 ?
O3 Rb S 132.12(7) 2_664 2_565 ?
O1 Rb S 82.60(8) 3_565 2_565 ?
O1 Rb S 22.04(7) 2_565 2_565 ?
O2 Rb S 22.51(8) 2_565 2_565 ?
O2 Rb S 115.78(8) 2_665 2_565 ?
N2 Rb S 114.55(5) 2_664 2_565 ?
S Rb S 100.23(4) 2_665 2_565 ?
O1 S O1 118.2(4) . 4_655 ?
O1 S O2 113.6(2) . . ?
O1 S O2 113.6(2) 4_655 . ?
O1 S N1 102.7(2) . . ?
O1 S N1 102.7(2) 4_655 . ?
O2 S N1 103.4(3) . . ?
O1 S Rb 54.9(2) . 2_564 ?
O1 S Rb 137.87(19) 4_655 2_564 ?
O2 S Rb 59.02(10) . 2_564 ?
N1 S Rb 119.41(9) . 2_564 ?
O1 S Rb 137.86(19) . 2_664 ?
O1 S Rb 54.9(2) 4_655 2_664 ?
O2 S Rb 59.02(10) . 2_664 ?
N1 S Rb 119.41(9) . 2_664 ?
Rb S Rb 100.23(4) 2_564 2_664 ?
S O1 Rb 155.1(3) . . ?
S O1 Rb 103.1(2) . 2_564 ?
Rb O1 Rb 96.40(10) . 2_564 ?
S O2 Rb 98.47(14) . 2_564 ?
S O2 Rb 98.47(14) . 2_664 ?
Rb O2 Rb 124.58(16) 2_564 2_664 ?
N2 O3 Rb 99.2(3) . 2_665 ?
N2 O4 Rb 132.2(5) . 1_665 ?
O4 N2 O3 120.1(3) . . ?
O4 N2 O3 120.1(3) . 4_755 ?
O3 N2 O3 119.9(5) . 4_755 ?
O4 N2 Rb 173.0(4) . 2_665 ?
O3 N2 Rb 60.2(3) . 2_665 ?
O3 N2 Rb 60.2(3) 4_755 2_665 ?

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
O1 S O1 Rb 9.8(9) 4_655 . . . ?
O2 S O1 Rb 146.7(6) . . . . ?
N1 S O1 Rb -102.4(6) . . . . ?
Rb S O1 Rb 140.4(7) 2_564 . . . ?
Rb S O1 Rb 77.4(7) 2_664 . . . ?
O1 S O1 Rb -130.7(3) 4_655 . . 2_564 ?
O2 S O1 Rb 6.2(3) . . . 2_564 ?
N1 S O1 Rb 117.2(2) . . . 2_564 ?
Rb S O1 Rb -63.0(3) 2_664 . . 2_564 ?
O1 S O2 Rb -5.9(3) . . . 2_564 ?
O1 S O2 Rb 133.0(2) 4_655 . . 2_564 ?
N1 S O2 Rb -116.48(11) . . . 2_564 ?
Rb S O2 Rb 127.0(2) 2_664 . . 2_564 ?
O1 S O2 Rb -133.0(2) . . . 2_664 ?
O1 S O2 Rb 5.9(3) 4_655 . . 2_664 ?
N1 S O2 Rb 116.48(11) . . . 2_664 ?
Rb S O2 Rb -127.0(2) 2_564 . . 2_664 ?
Rb O4 N2 O3 90.2(5) 1_665 . . . ?
Rb O4 N2 O3 -90.2(5) 1_665 . . 4_755 ?
Rb O3 N2 O4 -171.9(5) 2_665 . . . ?
Rb O3 N2 O3 8.5(6) 2_665 . . 4_755 ?

_refine_diff_density_max         0.281
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.067



