# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_titeso2
_database_code_depnum_ccdc_archive 'CCDC 2364994'
loop_
_audit_author_name
_audit_author_address
'Liu hongming'
;Guangxi University
China
;
_audit_update_record             
;
2024-06-24 deposited with the CCDC.	2025-01-15 downloaded from the CCDC.
;
_audit_creation_date             2023-08-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'O7 S Te Ti'
_chemical_formula_sum            'O7 S Te Ti'
_chemical_formula_weight         319.56
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 '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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   4.9516(3)
_cell_length_b                   7.6029(4)
_cell_length_c                   7.1865(4)
_cell_angle_alpha                90
_cell_angle_beta                 105.062(6)
_cell_angle_gamma                90
_cell_volume                     261.25(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    2040
_cell_measurement_theta_min      2.9350
_cell_measurement_theta_max      28.9730
_shelx_estimated_absorpt_T_max   0.467
_shelx_estimated_absorpt_T_min   0.420
_exptl_absorpt_coefficient_mu    7.487
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69894
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    4.062
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             292
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.842
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2750
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.789
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.282
_diffrn_reflns_theta_min         2.935
_diffrn_ambient_temperature      300(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.842
_diffrn_measurement_device_type  'multiwire proportional'
_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         0.750
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.727
_reflns_number_gt                1082
_reflns_number_total             1127
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.831
_refine_diff_density_min         -0.634
_refine_diff_density_rms         0.164
_refine_ls_abs_structure_details 
;
 Flack x determined using 446 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(3)
_refine_ls_extinction_coef       0.0093(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         1127
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0244
_refine_ls_R_factor_gt           0.0232
_refine_ls_restrained_S_all      1.069
_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)+(0.0080P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0445
_refine_ls_wR_factor_ref         0.0453
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_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 0.07810(9) 0.58052(7) 0.40988(7) 0.01026(18) Uani 1 1 d . . . . .
Ti1 Ti 0.7492(3) 0.64359(19) 0.7532(2) 0.0081(3) Uani 1 1 d . . . . .
S1 S 0.6226(4) 0.2585(3) 0.9435(3) 0.0095(4) Uani 1 1 d . . . . .
O1 O 0.8313(12) 0.8495(7) 0.6410(9) 0.0185(13) Uani 1 1 d . . . . .
O2 O 0.8793(10) 0.4978(8) 0.5849(8) 0.0134(12) Uani 1 1 d . . . . .
O3 O 0.3880(10) 0.6258(6) 0.6137(8) 0.0128(15) Uani 1 1 d . . . . .
O4 O 0.7289(11) 0.4371(7) 0.9256(9) 0.0173(13) Uani 1 1 d . . . . .
O5 O 0.5193(10) 0.1761(8) 0.7550(8) 0.0183(13) Uani 1 1 d . . . . .
O6 O 0.8556(10) 0.1530(8) 1.0582(8) 0.0135(12) Uani 1 1 d . . . . .
O7 O 0.3940(10) 0.2748(8) 1.0397(8) 0.0134(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
Te1 O1 1.872(6) 2_646 ?
Te1 O2 1.895(5) 1_455 ?
Te1 O3 1.858(5) . ?
Ti1 O1 1.854(6) . ?
Ti1 O2 1.874(5) . ?
Ti1 O3 1.814(5) . ?
Ti1 O4 2.018(6) . ?
Ti1 O6 2.072(6) 2_757 ?
Ti1 O7 2.064(6) 2_657 ?
S1 O4 1.474(6) . ?
S1 O5 1.459(6) . ?
S1 O6 1.470(5) . ?
S1 O7 1.477(5) . ?

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 Te1 O2 90.6(2) 2_646 1_455 ?
O3 Te1 O1 97.9(2) . 2_646 ?
O3 Te1 O2 90.2(2) . 1_455 ?
O1 Ti1 O2 93.9(3) . . ?
O1 Ti1 O4 167.2(3) . . ?
O1 Ti1 O6 88.8(2) . 2_757 ?
O1 Ti1 O7 93.5(2) . 2_657 ?
O2 Ti1 O4 90.9(2) . . ?
O2 Ti1 O6 91.0(2) . 2_757 ?
O2 Ti1 O7 172.4(2) . 2_657 ?
O3 Ti1 O1 96.8(3) . . ?
O3 Ti1 O2 93.1(2) . . ?
O3 Ti1 O4 94.7(2) . . ?
O3 Ti1 O6 172.8(2) . 2_757 ?
O3 Ti1 O7 87.7(2) . 2_657 ?
O4 Ti1 O6 79.3(2) . 2_757 ?
O4 Ti1 O7 81.5(2) . 2_657 ?
O7 Ti1 O6 87.4(2) 2_657 2_757 ?
O4 S1 O7 107.3(4) . . ?
O5 S1 O4 111.2(4) . . ?
O5 S1 O6 108.7(3) . . ?
O5 S1 O7 110.1(3) . . ?
O6 S1 O4 107.8(3) . . ?
O6 S1 O7 111.6(3) . . ?
Ti1 O1 Te1 165.5(4) . 2_656 ?
Ti1 O2 Te1 123.9(3) . 1_655 ?
Ti1 O3 Te1 160.6(3) . . ?
S1 O4 Ti1 147.7(4) . . ?
S1 O6 Ti1 148.9(4) . 2_747 ?
S1 O7 Ti1 138.2(4) . 2_647 ?

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 Te1 O3 Ti1 51.7(9) 2_646 . . . ?
O1 Ti1 O2 Te1 9.4(3) . . . 1_655 ?
O1 Ti1 O3 Te1 78.0(9) . . . . ?
O2 Te1 O3 Ti1 142.3(9) 1_455 . . . ?
O2 Ti1 O1 Te1 -153.0(14) . . . 2_656 ?
O2 Ti1 O3 Te1 -16.3(9) . . . . ?
O3 Ti1 O1 Te1 113.4(14) . . . 2_656 ?
O3 Ti1 O2 Te1 106.5(3) . . . 1_655 ?
O4 Ti1 O1 Te1 -41(2) . . . 2_656 ?
O4 Ti1 O2 Te1 -158.7(3) . . . 1_655 ?
O4 Ti1 O3 Te1 -107.6(9) . . . . ?
O4 S1 O6 Ti1 16.8(7) . . . 2_747 ?
O4 S1 O7 Ti1 -139.4(5) . . . 2_647 ?
O5 S1 O4 Ti1 15.0(8) . . . . ?
O5 S1 O6 Ti1 137.5(6) . . . 2_747 ?
O5 S1 O7 Ti1 99.3(6) . . . 2_647 ?
O6 Ti1 O1 Te1 -62.0(14) 2_757 . . 2_656 ?
O6 Ti1 O2 Te1 -79.4(3) 2_757 . . 1_655 ?
O6 S1 O4 Ti1 134.1(6) . . . . ?
O6 S1 O7 Ti1 -21.5(6) . . . 2_647 ?
O7 Ti1 O1 Te1 25.3(14) 2_657 . . 2_656 ?
O7 Ti1 O3 Te1 171.2(9) 2_657 . . . ?
O7 S1 O4 Ti1 -105.6(7) . . . . ?
O7 S1 O6 Ti1 -100.8(6) . . . 2_747 ?

_olex2_submission_special_instructions 'No special instructions were received'
