# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_a
_database_code_depnum_ccdc_archive 'CCDC 2142578'
loop_
_audit_author_name
_audit_author_address
'Dandan Wang'
;Tianjin University of Technology
China
;
_audit_update_record             
;
2022-01-17 deposited with the CCDC.	2022-04-22 downloaded from the CCDC.
;
_audit_creation_date             2021-06-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'H5 O9 Rb Te2'
_chemical_formula_sum            'H5 O9 Rb Te2'
_chemical_formula_weight         489.71
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
Rb Rb -0.9393 2.9676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   5.6685(17)
_cell_length_b                   8.362(2)
_cell_length_c                   16.418(5)
_cell_angle_alpha                90
_cell_angle_beta                 98.618(10)
_cell_angle_gamma                90
_cell_volume                     769.5(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1558
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.23
_cell_measurement_theta_min      2.51
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    13.888
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.5915
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1108 before and 0.0600 after correction.
The Ratio of minimum to maximum transmission is 0.7925.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    4.227
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       strip
_exptl_crystal_F_000             872
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0548
_diffrn_reflns_av_unetI/netI     0.0589
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            4688
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.025
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_min         2.509
_diffrn_ambient_temperature      298.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1106
_reflns_number_total             1353
_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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.179
_refine_diff_density_min         -1.210
_refine_diff_density_rms         0.295
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         1353
_refine_ls_number_restraints     33
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0360
_refine_ls_restrained_S_all      1.088
_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)+(0.0243P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0653
_refine_ls_wR_factor_ref         0.0724
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All H(H) groups
2. Restrained distances
 O4-H4 = O7-H7 = O9-H9
 0.86 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O3) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(O9) \\sim Ueq, Uanis(O5) \\sim
Ueq, Uanis(O1) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of
0.001
4. Others
 Fixed Uiso: H9(0.1)
;
_atom_sites_solution_hydrogens   difmap
_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
Te1 Te 0.46942(12) 0.18652(7) 0.61071(4) 0.00963(19) Uani 1 1 d . . . . .
Te2 Te 0.36690(12) 0.41302(7) 0.42630(4) 0.00826(18) Uani 1 1 d . . . . .
Rb1 Rb -0.0111(2) 0.39972(11) 0.78446(6) 0.0191(3) Uani 1 1 d . . . . .
O9 O 0.3028(13) 0.5543(7) 0.5166(4) 0.0097(15) Uani 1 1 d D U . . .
O3 O 0.3251(12) 0.2370(7) 0.5000(4) 0.0096(15) Uani 1 1 d . U . . .
O6 O 0.5989(12) 0.3966(7) 0.6390(4) 0.0120(16) Uani 1 1 d . . . . .
O7 O 0.0369(13) 0.4040(8) 0.3823(4) 0.0135(16) Uani 1 1 d D . . . .
O4 O 0.3280(13) -0.0215(7) 0.5858(4) 0.0132(17) Uani 1 1 d D . . . .
O8 O 0.4501(12) 0.2795(7) 0.3483(4) 0.0113(16) Uani 1 1 d . . . . .
O2 O 0.6172(14) 0.1204(8) 0.7165(4) 0.0143(17) Uani 1 1 d . U . . .
O1 O 0.1814(13) 0.2456(7) 0.6512(4) 0.0149(16) Uani 1 1 d . U . . .
O5 O 0.7640(14) 0.1199(8) 0.5760(4) 0.0136(17) Uani 1 1 d . U . . .
H4 H 0.414(14) -0.098(7) 0.608(5) 0.01(3) Uiso 1 1 d D . . . .
H2 H 0.571(19) 0.148(11) 0.754(6) 0.02(3) Uiso 1 1 d . . . . .
H5 H 0.75(3) 0.102(14) 0.531(8) 0.07(5) Uiso 1 1 d . . . . .
H7 H -0.07(2) 0.433(17) 0.412(8) 0.100 Uiso 1 1 d DR . . . .
H9 H 0.29(3) 0.655(4) 0.507(9) 0.100 Uiso 1 1 d 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
Te1 Rb1 4.0694(14) 2_646 ?
Te1 Rb1 4.1795(15) 1_655 ?
Te1 Rb1 4.0992(14) 2_546 ?
Te1 O3 1.924(6) . ?
Te1 O6 1.934(6) . ?
Te1 O4 1.933(6) . ?
Te1 O2 1.895(7) . ?
Te1 O1 1.917(7) . ?
Te1 O5 1.926(8) . ?
Te2 Te2 3.0259(13) 3_666 ?
Te2 Rb1 3.9191(14) 4_565 ?
Te2 Rb1 4.0498(14) 3_566 ?
Te2 O9 1.984(7) 3_666 ?
Te2 O9 1.971(6) . ?
Te2 O3 1.943(6) . ?
Te2 O6 1.945(6) 3_666 ?
Te2 O7 1.903(7) . ?
Te2 O8 1.814(6) . ?
Rb1 Te2 4.0498(14) 3_566 ?
Rb1 Te2 3.9191(13) 4_566 ?
Rb1 O6 3.001(7) 1_455 ?
Rb1 O7 3.176(7) 3_566 ?
Rb1 O7 2.996(6) 4_566 ?
Rb1 O4 3.057(7) 2_556 ?
Rb1 O8 3.059(7) 4_566 ?
Rb1 O2 2.899(8) 2_656 ?
Rb1 O2 3.230(7) 1_455 ?
Rb1 O1 3.274(6) 2_556 ?
Rb1 O1 2.890(7) . ?
Rb1 O5 3.105(7) 2_656 ?
O9 Te2 1.984(7) 3_666 ?
O6 Te2 1.945(6) 3_666 ?
O6 Rb1 3.001(7) 1_655 ?
O7 Rb1 3.176(7) 3_566 ?
O7 Rb1 2.996(6) 4_565 ?
O4 Rb1 3.057(7) 2_546 ?
O8 Rb1 3.059(7) 4_565 ?
O2 Rb1 2.899(7) 2_646 ?
O2 Rb1 3.230(7) 1_655 ?
O1 Rb1 3.274(6) 2_546 ?
O5 Rb1 3.105(7) 2_646 ?

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
Rb1 Te1 Rb1 112.89(3) 2_546 1_655 ?
Rb1 Te1 Rb1 63.44(2) 2_646 1_655 ?
Rb1 Te1 Rb1 87.88(3) 2_646 2_546 ?
O3 Te1 Rb1 135.02(19) . 1_655 ?
O3 Te1 Rb1 135.69(19) . 2_646 ?
O3 Te1 Rb1 108.6(2) . 2_546 ?
O3 Te1 O6 96.9(3) . . ?
O3 Te1 O4 83.9(3) . . ?
O3 Te1 O5 92.8(3) . . ?
O6 Te1 Rb1 101.5(2) . 2_646 ?
O6 Te1 Rb1 132.2(2) . 2_546 ?
O6 Te1 Rb1 40.99(19) . 1_655 ?
O4 Te1 Rb1 79.7(2) . 2_646 ?
O4 Te1 Rb1 139.1(2) . 1_655 ?
O4 Te1 Rb1 45.1(2) . 2_546 ?
O4 Te1 O6 177.2(3) . . ?
O2 Te1 Rb1 40.4(2) . 2_646 ?
O2 Te1 Rb1 70.4(2) . 2_546 ?
O2 Te1 Rb1 47.9(2) . 1_655 ?
O2 Te1 O3 175.4(3) . . ?
O2 Te1 O6 86.8(3) . . ?
O2 Te1 O4 92.5(3) . . ?
O2 Te1 O1 92.3(3) . . ?
O2 Te1 O5 84.4(3) . . ?
O1 Te1 Rb1 51.63(19) . 2_546 ?
O1 Te1 Rb1 129.28(19) . 2_646 ?
O1 Te1 Rb1 101.7(2) . 1_655 ?
O1 Te1 O3 90.4(3) . . ?
O1 Te1 O6 89.7(3) . . ?
O1 Te1 O4 87.6(3) . . ?
O1 Te1 O5 176.6(3) . . ?
O5 Te1 Rb1 47.3(2) . 2_646 ?
O5 Te1 Rb1 125.9(2) . 2_546 ?
O5 Te1 Rb1 76.8(2) . 1_655 ?
O5 Te1 O6 91.1(3) . . ?
O5 Te1 O4 91.6(3) . . ?
Te2 Te2 Rb1 163.50(3) 3_666 4_565 ?
Te2 Te2 Rb1 128.48(4) 3_666 3_566 ?
Rb1 Te2 Rb1 65.95(2) 4_565 3_566 ?
O9 Te2 Te2 40.2(2) . 3_666 ?
O9 Te2 Te2 39.93(18) 3_666 3_666 ?
O9 Te2 Rb1 131.66(18) 3_666 3_566 ?
O9 Te2 Rb1 140.03(18) 3_666 4_565 ?
O9 Te2 Rb1 106.64(19) . 3_566 ?
O9 Te2 Rb1 134.5(2) . 4_565 ?
O9 Te2 O9 80.2(3) . 3_666 ?
O3 Te2 Te2 87.63(18) . 3_666 ?
O3 Te2 Rb1 137.2(2) . 3_566 ?
O3 Te2 Rb1 75.98(19) . 4_565 ?
O3 Te2 O9 90.2(3) . 3_666 ?
O3 Te2 O9 86.1(3) . . ?
O3 Te2 O6 174.3(3) . 3_666 ?
O6 Te2 Te2 88.20(19) 3_666 3_666 ?
O6 Te2 Rb1 44.8(2) 3_666 3_566 ?
O6 Te2 Rb1 108.01(19) 3_666 4_565 ?
O6 Te2 O9 88.2(3) 3_666 . ?
O6 Te2 O9 89.0(3) 3_666 3_666 ?
O7 Te2 Te2 131.82(19) . 3_666 ?
O7 Te2 Rb1 49.9(2) . 3_566 ?
O7 Te2 Rb1 47.86(19) . 4_565 ?
O7 Te2 O9 171.7(3) . 3_666 ?
O7 Te2 O9 91.6(3) . . ?
O7 Te2 O3 90.1(3) . . ?
O7 Te2 O6 89.8(3) . 3_666 ?
O8 Te2 Te2 135.2(2) . 3_666 ?
O8 Te2 Rb1 77.5(2) . 3_566 ?
O8 Te2 Rb1 49.2(2) . 4_565 ?
O8 Te2 O9 95.3(3) . 3_666 ?
O8 Te2 O9 175.2(3) . . ?
O8 Te2 O3 92.4(3) . . ?
O8 Te2 O6 93.2(3) . 3_666 ?
O8 Te2 O7 93.0(3) . . ?
Te2 Rb1 Te2 157.47(3) 4_566 3_566 ?
O6 Rb1 Te2 137.65(11) 1_455 4_566 ?
O6 Rb1 Te2 27.18(11) 1_455 3_566 ?
O6 Rb1 O7 52.08(17) 1_455 3_566 ?
O6 Rb1 O4 96.70(19) 1_455 2_556 ?
O6 Rb1 O8 139.30(17) 1_455 4_566 ?
O6 Rb1 O2 49.81(16) 1_455 1_455 ?
O6 Rb1 O1 92.68(17) 1_455 2_556 ?
O6 Rb1 O5 142.13(18) 1_455 2_656 ?
O7 Rb1 Te2 27.26(13) 3_566 3_566 ?
O7 Rb1 Te2 143.84(13) 3_566 4_566 ?
O7 Rb1 Te2 28.11(14) 4_566 4_566 ?
O7 Rb1 Te2 141.22(14) 4_566 3_566 ?
O7 Rb1 O6 114.59(18) 4_566 1_455 ?
O7 Rb1 O7 152.73(18) 4_566 3_566 ?
O7 Rb1 O4 79.92(18) 4_566 2_556 ?
O7 Rb1 O8 52.89(18) 4_566 4_566 ?
O7 Rb1 O2 64.79(18) 4_566 1_455 ?
O7 Rb1 O2 97.63(17) 3_566 1_455 ?
O7 Rb1 O1 81.02(16) 3_566 2_556 ?
O7 Rb1 O1 125.71(17) 4_566 2_556 ?
O7 Rb1 O5 96.46(18) 4_566 2_656 ?
O4 Rb1 Te2 93.20(12) 2_556 4_566 ?
O4 Rb1 Te2 104.05(13) 2_556 3_566 ?
O4 Rb1 O7 122.23(17) 2_556 3_566 ?
O4 Rb1 O8 115.35(18) 2_556 4_566 ?
O4 Rb1 O2 88.59(19) 2_556 1_455 ?
O4 Rb1 O1 49.64(16) 2_556 2_556 ?
O4 Rb1 O5 66.75(19) 2_556 2_656 ?
O8 Rb1 Te2 26.68(12) 4_566 4_566 ?
O8 Rb1 Te2 140.59(12) 4_566 3_566 ?
O8 Rb1 O7 118.35(18) 4_566 3_566 ?
O8 Rb1 O2 104.10(17) 4_566 1_455 ?
O8 Rb1 O1 126.90(17) 4_566 2_556 ?
O8 Rb1 O5 76.69(18) 4_566 2_656 ?
O2 Rb1 Te2 94.30(15) 2_656 4_566 ?
O2 Rb1 Te2 76.66(12) 1_455 3_566 ?
O2 Rb1 Te2 89.59(12) 1_455 4_566 ?
O2 Rb1 Te2 91.97(14) 2_656 3_566 ?
O2 Rb1 O6 118.50(19) 2_656 1_455 ?
O2 Rb1 O7 122.3(2) 2_656 4_566 ?
O2 Rb1 O7 66.56(19) 2_656 3_566 ?
O2 Rb1 O4 113.60(19) 2_656 2_556 ?
O2 Rb1 O8 72.19(19) 2_656 4_566 ?
O2 Rb1 O2 157.15(8) 2_656 1_455 ?
O2 Rb1 O1 122.80(19) 1_455 2_556 ?
O2 Rb1 O1 72.79(19) 2_656 2_556 ?
O2 Rb1 O5 50.5(2) 2_656 2_656 ?
O1 Rb1 Te2 85.27(13) . 4_566 ?
O1 Rb1 Te2 78.52(12) 2_556 3_566 ?
O1 Rb1 Te2 124.00(12) 2_556 4_566 ?
O1 Rb1 Te2 73.84(14) . 3_566 ?
O1 Rb1 O6 73.18(19) . 1_455 ?
O1 Rb1 O7 63.37(17) . 3_566 ?
O1 Rb1 O7 90.77(18) . 4_566 ?
O1 Rb1 O4 162.09(19) . 2_556 ?
O1 Rb1 O8 68.93(18) . 4_566 ?
O1 Rb1 O2 73.6(2) . 1_455 ?
O1 Rb1 O2 84.3(2) . 2_656 ?
O1 Rb1 O1 143.23(16) . 2_556 ?
O1 Rb1 O5 130.0(2) . 2_656 ?
O5 Rb1 Te2 79.11(13) 2_656 4_566 ?
O5 Rb1 Te2 120.87(13) 2_656 3_566 ?
O5 Rb1 O7 106.68(18) 2_656 3_566 ?
O5 Rb1 O2 151.93(19) 2_656 1_455 ?
O5 Rb1 O1 50.23(18) 2_656 2_556 ?
Te2 O9 Te2 99.8(3) . 3_666 ?
Te1 O3 Te2 132.9(3) . . ?
Te1 O6 Te2 132.6(3) . 3_666 ?
Te1 O6 Rb1 114.0(2) . 1_655 ?
Te2 O6 Rb1 108.0(3) 3_666 1_655 ?
Te2 O7 Rb1 104.0(3) . 4_565 ?
Te2 O7 Rb1 102.9(3) . 3_566 ?
Rb1 O7 Rb1 89.28(17) 4_565 3_566 ?
Te1 O4 Rb1 108.3(3) . 2_546 ?
Te2 O8 Rb1 104.1(3) . 4_565 ?
Te1 O2 Rb1 114.6(3) . 2_646 ?
Te1 O2 Rb1 106.3(3) . 1_655 ?
Rb1 O2 Rb1 89.9(2) 2_646 1_655 ?
Te1 O1 Rb1 144.6(3) . . ?
Te1 O1 Rb1 101.0(2) . 2_546 ?
Rb1 O1 Rb1 89.23(17) . 2_546 ?
Te1 O5 Rb1 105.6(3) . 2_646 ?

_olex2_submission_special_instructions 'No special instructions were received'
