# 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_a-ThB2O5
_database_code_depnum_ccdc_archive 'CCDC 2106445'
loop_
_audit_author_name
_audit_author_address
'Yucheng Hao'
;Hefei University
China
;
_audit_update_record             
;
2021-08-30 deposited with the CCDC.	2022-08-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'B2 O5 Th'
_chemical_formula_weight         333.66

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'
Th Th -7.2400 8.8979 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 21/m'
_space_group_name_Hall           '-P 2yb'

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

_cell_length_a                   4.2535(2)
_cell_length_b                   6.8733(3)
_cell_length_c                   6.3242(3)
_cell_angle_alpha                90
_cell_angle_beta                 106.316(5)
_cell_angle_gamma                90
_cell_volume                     177.445(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1207
_cell_measurement_theta_min      3.3498
_cell_measurement_theta_max      34.5884

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    6.245
_exptl_crystal_F_000             280
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    41.901
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.77457
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            2181
_diffrn_reflns_av_unetI/netI     0.0585
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         3.357
_diffrn_reflns_theta_max         34.668
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             769
_reflns_number_gt                700
_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)+(0.0069P)²] 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       0.044(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         769
_refine_ls_number_parameters     47
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0291
_refine_ls_R_factor_gt           0.0260
_refine_ls_wR_factor_ref         0.0546
_refine_ls_wR_factor_gt          0.0517
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.031
_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
Th1 Th 0.16181(7) 0.2500 1.41293(4) 0.00540(14) Uani 1 2 d S T P . .
O1 O 0.0704(15) 0.2500 0.9922(9) 0.0078(11) Uani 1 2 d S T P . .
O2 O 0.5992(15) 0.2500 1.2151(10) 0.0102(12) Uani 1 2 d S T P . .
O3 O -0.1606(11) 0.0811(7) 0.6420(8) 0.0099(8) Uani 1 1 d . . . . .
O4 O -0.5082(15) 0.2500 0.8120(10) 0.0075(11) Uani 1 2 d S TU P . .
B1 B -0.180(2) 0.2500 0.7765(16) 0.0080(17) Uani 1 2 d S TU P . .
B2 B 0.399(2) 0.2500 1.0065(15) 0.0066(16) 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
Th1 O3 2.302(5) 3_557 ?
Th1 O3 2.302(5) 2_557 ?
Th1 O2 2.368(6) 1_455 ?
Th1 O2 2.517(6) . ?
Th1 O4 2.520(6) 1_656 ?
Th1 O3 2.538(4) 4_566 ?
Th1 O3 2.538(4) 1_556 ?
Th1 O1 2.579(6) . ?
Th1 B2 3.013(9) . ?
Th1 B1 3.046(9) 1_556 ?
Th1 B1 3.084(10) 1_656 ?
Th1 Th1 3.9711(3) 3_558 ?
O1 B2 1.375(11) . ?
O1 B1 1.476(11) . ?
O2 B2 1.355(11) . ?
O2 Th1 2.368(6) 1_655 ?
O3 B1 1.455(7) . ?
O3 Th1 2.302(5) 3_557 ?
O3 Th1 2.538(4) 1_554 ?
O4 B2 1.394(11) 1_455 ?
O4 B1 1.475(11) . ?
O4 Th1 2.520(6) 1_454 ?
B1 O3 1.455(7) 4_565 ?
B1 Th1 3.046(9) 1_554 ?
B1 Th1 3.084(10) 1_454 ?
B2 O4 1.394(11) 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
O3 Th1 O3 162.7(2) 3_557 2_557 ?
O3 Th1 O2 87.78(12) 3_557 1_455 ?
O3 Th1 O2 87.78(12) 2_557 1_455 ?
O3 Th1 O2 84.01(11) 3_557 . ?
O3 Th1 O2 84.01(11) 2_557 . ?
O2 Th1 O2 121.0(3) 1_455 . ?
O3 Th1 O4 97.36(12) 3_557 1_656 ?
O3 Th1 O4 97.36(12) 2_557 1_656 ?
O2 Th1 O4 136.5(2) 1_455 1_656 ?
O2 Th1 O4 102.5(2) . 1_656 ?
O3 Th1 O3 124.03(12) 3_557 4_566 ?
O3 Th1 O3 69.83(18) 2_557 4_566 ?
O2 Th1 O3 70.96(17) 1_455 4_566 ?
O2 Th1 O3 151.29(12) . 4_566 ?
O4 Th1 O3 70.53(16) 1_656 4_566 ?
O3 Th1 O3 69.83(18) 3_557 1_556 ?
O3 Th1 O3 124.03(12) 2_557 1_556 ?
O2 Th1 O3 70.96(17) 1_455 1_556 ?
O2 Th1 O3 151.29(12) . 1_556 ?
O4 Th1 O3 70.53(16) 1_656 1_556 ?
O3 Th1 O3 54.4(2) 4_566 1_556 ?
O3 Th1 O1 81.43(12) 3_557 . ?
O3 Th1 O1 81.43(12) 2_557 . ?
O2 Th1 O1 67.5(2) 1_455 . ?
O2 Th1 O1 53.5(2) . . ?
O4 Th1 O1 156.0(2) 1_656 . ?
O3 Th1 O1 129.77(15) 4_566 . ?
O3 Th1 O1 129.77(15) 1_556 . ?
O3 Th1 B2 81.86(11) 3_557 . ?
O3 Th1 B2 81.86(11) 2_557 . ?
O2 Th1 B2 94.6(2) 1_455 . ?
O2 Th1 B2 26.5(2) . . ?
O4 Th1 B2 128.9(2) 1_656 . ?
O3 Th1 B2 148.29(14) 4_566 . ?
O3 Th1 B2 148.29(14) 1_556 . ?
O1 Th1 B2 27.1(2) . . ?
O3 Th1 B1 97.62(11) 3_557 1_556 ?
O3 Th1 B1 97.62(11) 2_557 1_556 ?
O2 Th1 B1 76.9(2) 1_455 1_556 ?
O2 Th1 B1 162.1(2) . 1_556 ?
O4 Th1 B1 59.6(2) 1_656 1_556 ?
O3 Th1 B1 28.39(12) 4_566 1_556 ?
O3 Th1 B1 28.39(12) 1_556 1_556 ?
O1 Th1 B1 144.4(2) . 1_556 ?
B2 Th1 B1 171.5(3) . 1_556 ?
O3 Th1 B1 94.33(12) 3_557 1_656 ?
O3 Th1 B1 94.33(12) 2_557 1_656 ?
O2 Th1 B1 164.8(2) 1_455 1_656 ?
O2 Th1 B1 74.2(2) . 1_656 ?
O4 Th1 B1 28.3(2) 1_656 1_656 ?
O3 Th1 B1 95.59(19) 4_566 1_656 ?
O3 Th1 B1 95.59(18) 1_556 1_656 ?
O1 Th1 B1 127.7(2) . 1_656 ?
B2 Th1 B1 100.6(2) . 1_656 ?
B1 Th1 B1 87.9(2) 1_556 1_656 ?
O3 Th1 Th1 36.87(11) 3_557 3_558 ?
O3 Th1 Th1 155.67(11) 2_557 3_558 ?
O2 Th1 Th1 76.64(7) 1_455 3_558 ?
O2 Th1 Th1 120.006(9) . 3_558 ?
O4 Th1 Th1 82.02(7) 1_656 3_558 ?
O3 Th1 Th1 87.28(11) 4_566 3_558 ?
O3 Th1 Th1 32.96(11) 1_556 3_558 ?
O1 Th1 Th1 108.82(6) . 3_558 ?
B2 Th1 Th1 117.50(4) . 3_558 ?
B1 Th1 Th1 60.96(3) 1_556 3_558 ?
B1 Th1 Th1 96.09(9) 1_656 3_558 ?
B2 O1 B1 121.1(6) . . ?
B2 O1 Th1 94.4(5) . . ?
B1 O1 Th1 144.5(5) . . ?
B2 O2 Th1 141.3(5) . 1_655 ?
B2 O2 Th1 97.7(5) . . ?
Th1 O2 Th1 121.0(3) 1_655 . ?
B1 O3 Th1 151.5(4) . 3_557 ?
B1 O3 Th1 95.6(4) . 1_554 ?
Th1 O3 Th1 110.17(18) 3_557 1_554 ?
B2 O4 B1 130.5(7) 1_455 . ?
B2 O4 Th1 131.9(5) 1_455 1_454 ?
B1 O4 Th1 97.6(5) . 1_454 ?
O3 B1 O3 105.8(7) 4_565 . ?
O3 B1 O4 107.5(5) 4_565 . ?
O3 B1 O4 107.5(5) . . ?
O3 B1 O1 113.3(5) 4_565 . ?
O3 B1 O1 113.3(5) . . ?
O4 B1 O1 109.1(7) . . ?
O3 B1 Th1 56.0(4) 4_565 1_554 ?
O3 B1 Th1 56.0(4) . 1_554 ?
O4 B1 Th1 142.0(6) . 1_554 ?
O1 B1 Th1 108.9(5) . 1_554 ?
O3 B1 Th1 75.7(4) 4_565 1_454 ?
O3 B1 Th1 75.7(4) . 1_454 ?
O4 B1 Th1 54.1(4) . 1_454 ?
O1 B1 Th1 163.2(6) . 1_454 ?
Th1 B1 Th1 87.9(2) 1_554 1_454 ?
O2 B2 O1 114.4(7) . . ?
O2 B2 O4 127.1(8) . 1_655 ?
O1 B2 O4 118.5(7) . 1_655 ?
O2 B2 Th1 55.9(4) . . ?
O1 B2 Th1 58.6(4) . . ?
O4 B2 Th1 177.1(6) 1_655 . ?

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
Th1 O3 B1 O3 -178.1(4) 3_557 . . 4_565 ?
Th1 O3 B1 O3 27.0(7) 1_554 . . 4_565 ?
Th1 O3 B1 O4 -63.5(12) 3_557 . . . ?
Th1 O3 B1 O4 141.6(5) 1_554 . . . ?
Th1 O3 B1 O1 57.1(13) 3_557 . . . ?
Th1 O3 B1 O1 -97.8(5) 1_554 . . . ?
Th1 O3 B1 Th1 154.9(10) 3_557 . . 1_554 ?
Th1 O3 B1 Th1 -107.9(9) 3_557 . . 1_454 ?
Th1 O3 B1 Th1 97.24(16) 1_554 . . 1_454 ?
B2 O4 B1 O3 -123.2(5) 1_455 . . 4_565 ?
Th1 O4 B1 O3 56.8(5) 1_454 . . 4_565 ?
B2 O4 B1 O3 123.3(5) 1_455 . . . ?
Th1 O4 B1 O3 -56.7(5) 1_454 . . . ?
B2 O4 B1 O1 0.000(5) 1_455 . . . ?
Th1 O4 B1 O1 180.000(2) 1_454 . . . ?
B2 O4 B1 Th1 180.000(4) 1_455 . . 1_554 ?
Th1 O4 B1 Th1 0.000(5) 1_454 . . 1_554 ?
B2 O4 B1 Th1 180.000(5) 1_455 . . 1_454 ?
B2 O1 B1 O3 -60.3(5) . . . 4_565 ?
Th1 O1 B1 O3 119.7(5) . . . 4_565 ?
B2 O1 B1 O3 60.3(5) . . . . ?
Th1 O1 B1 O3 -119.7(5) . . . . ?
B2 O1 B1 O4 180.000(3) . . . . ?
Th1 O1 B1 O4 0.000(6) . . . . ?
B2 O1 B1 Th1 0.000(4) . . . 1_554 ?
Th1 O1 B1 Th1 180.000(4) . . . 1_554 ?
B2 O1 B1 Th1 180.000(10) . . . 1_454 ?
Th1 O1 B1 Th1 0.000(15) . . . 1_454 ?
Th1 O2 B2 O1 180.000(5) 1_655 . . . ?
Th1 O2 B2 O1 0.000(3) . . . . ?
Th1 O2 B2 O4 0.000(9) 1_655 . . 1_655 ?
Th1 O2 B2 O4 180.000(4) . . . 1_655 ?
Th1 O2 B2 Th1 180.000(8) 1_655 . . . ?
B1 O1 B2 O2 180.000(4) . . . . ?
Th1 O1 B2 O2 0.000(3) . . . . ?
B1 O1 B2 O4 0.000(6) . . . 1_655 ?
Th1 O1 B2 O4 180.000(4) . . . 1_655 ?
B1 O1 B2 Th1 180.000(5) . . . . ?

_refine_diff_density_max         2.548
_refine_diff_density_min         -2.137
_refine_diff_density_rms         0.478



