# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_LA345_a
_database_code_depnum_ccdc_archive 'CCDC 2050533'
loop_
_audit_author_name
_audit_author_address
'Jiankang Wang'
;Tianjin university of technology
China
;
_audit_update_record             
;
2020-12-16 deposited with the CCDC.	2021-06-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'B La O5 Te'
_chemical_formula_weight         357.32

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'
La La -0.2871 2.4523 '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'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

_cell_length_a                   10.8220(5)
_cell_length_b                   6.9216(3)
_cell_length_c                   11.5812(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     867.50(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    997
_cell_measurement_theta_min      3.52
_cell_measurement_theta_max      27.5

_exptl_crystal_description       flack
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    5.472
_exptl_crystal_F_000             1232
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    16.350
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku AFC'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5367
_diffrn_reflns_av_unetI/netI     0.0507
_diffrn_reflns_av_R_equivalents  0.1015
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.518
_diffrn_reflns_theta_max         27.502
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             997
_reflns_number_gt                917
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0465P)²+2.6778P] 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         997
_refine_ls_number_parameters     73
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0310
_refine_ls_R_factor_gt           0.0279
_refine_ls_wR_factor_ref         0.0770
_refine_ls_wR_factor_gt          0.0733
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_restrained_S_all      0.972
_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
La1 La 0.51049(3) 0.53204(6) 0.67661(3) 0.00635(15) Uani 1 1 d . . . . .
B1 B 0.7539(6) 0.2399(10) 0.7319(5) 0.0074(12) Uani 1 1 d . . . . .
Te1 Te 0.64114(4) 0.08551(5) 0.49826(3) 0.00690(16) Uani 1 1 d . . . . .
O1 O 0.7686(4) 0.1407(6) 0.6252(3) 0.0113(9) Uani 1 1 d . . . . .
O2 O 0.5835(4) 0.3388(6) 0.5061(3) 0.0106(9) Uani 1 1 d . . . . .
O3 O 0.5302(4) -0.0277(7) 0.6049(4) 0.0105(9) Uani 1 1 d . . . . .
O4 O 0.6387(4) 0.2830(6) 0.7685(3) 0.0084(8) Uani 1 1 d . . . . .
O5 O 0.8586(4) 0.2676(6) 0.7932(4) 0.0102(8) 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
La1 O4 2.455(4) 3_656 ?
La1 O4 2.455(4) . ?
La1 O5 2.485(4) 6_557 ?
La1 O2 2.512(4) 5_666 ?
La1 O2 2.513(4) . ?
La1 O5 2.548(4) 8_765 ?
La1 O1 2.576(4) 8_765 ?
La1 O3 2.601(4) 3_656 ?
La1 B1 2.997(7) 8_765 ?
La1 Te1 3.7151(5) 5_666 ?
La1 La1 3.8624(3) 3_646 ?
La1 La1 3.8624(3) 3_656 ?
B1 O4 1.350(7) . ?
B1 O5 1.350(7) . ?
B1 O1 1.423(7) . ?
Te1 O2 1.863(4) . ?
Te1 O3 1.892(4) . ?
Te1 O1 2.052(4) . ?
Te1 O3 2.242(4) 5_656 ?

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
O4 La1 O4 139.11(4) 3_656 . ?
O4 La1 O5 92.84(13) 3_656 6_557 ?
O4 La1 O5 78.21(14) . 6_557 ?
O4 La1 O2 72.56(13) 3_656 5_666 ?
O4 La1 O2 147.52(14) . 5_666 ?
O5 La1 O2 96.47(15) 6_557 5_666 ?
O4 La1 O2 141.92(13) 3_656 . ?
O4 La1 O2 77.81(13) . . ?
O5 La1 O2 85.80(14) 6_557 . ?
O2 La1 O2 69.82(16) 5_666 . ?
O4 La1 O5 77.03(13) 3_656 8_765 ?
O4 La1 O5 84.58(13) . 8_765 ?
O5 La1 O5 139.90(5) 6_557 8_765 ?
O2 La1 O5 116.35(14) 5_666 8_765 ?
O2 La1 O5 125.60(14) . 8_765 ?
O4 La1 O1 117.61(13) 3_656 8_765 ?
O4 La1 O1 77.35(13) . 8_765 ?
O5 La1 O1 149.50(13) 6_557 8_765 ?
O2 La1 O1 94.43(14) 5_666 8_765 ?
O2 La1 O1 71.44(14) . 8_765 ?
O5 La1 O1 54.51(12) 8_765 8_765 ?
O4 La1 O3 75.46(13) 3_656 3_656 ?
O4 La1 O3 64.07(13) . 3_656 ?
O5 La1 O3 68.53(14) 6_557 3_656 ?
O2 La1 O3 143.81(14) 5_666 3_656 ?
O2 La1 O3 137.15(14) . 3_656 ?
O5 La1 O3 71.36(14) 8_765 3_656 ?
O1 La1 O3 115.37(13) 8_765 3_656 ?
O4 La1 B1 99.46(16) 3_656 8_765 ?
O4 La1 B1 76.33(16) . 8_765 ?
O5 La1 B1 152.42(16) 6_557 8_765 ?
O2 La1 B1 110.72(16) 5_666 8_765 ?
O2 La1 B1 98.96(17) . 8_765 ?
O5 La1 B1 26.64(15) 8_765 8_765 ?
O1 La1 B1 28.32(15) 8_765 8_765 ?
O3 La1 B1 90.71(16) 3_656 8_765 ?
O4 La1 Te1 49.21(10) 3_656 5_666 ?
O4 La1 Te1 170.43(9) . 5_666 ?
O5 La1 Te1 108.02(10) 6_557 5_666 ?
O2 La1 Te1 26.93(9) 5_666 5_666 ?
O2 La1 Te1 95.15(9) . 5_666 ?
O5 La1 Te1 94.50(10) 8_765 5_666 ?
O1 La1 Te1 94.34(9) 8_765 5_666 ?
O3 La1 Te1 124.66(9) 3_656 5_666 ?
B1 La1 Te1 98.64(13) 8_765 5_666 ?
O4 La1 La1 118.77(10) 3_656 3_646 ?
O4 La1 La1 38.12(9) . 3_646 ?
O5 La1 La1 40.47(10) 6_557 3_646 ?
O2 La1 La1 131.74(10) 5_666 3_646 ?
O2 La1 La1 83.54(9) . 3_646 ?
O5 La1 La1 111.90(10) 8_765 3_646 ?
O1 La1 La1 114.71(10) 8_765 3_646 ?
O3 La1 La1 54.52(10) 3_656 3_646 ?
B1 La1 La1 112.71(13) 8_765 3_646 ?
Te1 La1 La1 148.478(16) 5_666 3_646 ?
O4 La1 La1 38.13(9) 3_656 3_656 ?
O4 La1 La1 118.15(10) . 3_656 ?
O5 La1 La1 123.99(10) 6_557 3_656 ?
O2 La1 La1 91.60(9) 5_666 3_656 ?
O2 La1 La1 147.28(10) . 3_656 ?
O5 La1 La1 39.28(9) 8_765 3_656 ?
O1 La1 La1 83.95(9) 8_765 3_656 ?
O3 La1 La1 72.80(10) 3_656 3_656 ?
B1 La1 La1 61.69(13) 8_765 3_656 ?
Te1 La1 La1 64.881(9) 5_666 3_656 ?
La1 La1 La1 127.281(18) 3_646 3_656 ?
O4 B1 O5 125.4(5) . . ?
O4 B1 O1 118.8(5) . . ?
O5 B1 O1 115.5(5) . . ?
O4 B1 La1 163.5(5) . 8_755 ?
O5 B1 La1 57.8(3) . 8_755 ?
O1 B1 La1 59.2(3) . 8_755 ?
O2 Te1 O3 98.37(19) . . ?
O2 Te1 O1 90.84(18) . . ?
O3 Te1 O1 92.07(17) . . ?
O2 Te1 O3 85.25(19) . 5_656 ?
O3 Te1 O3 75.47(19) . 5_656 ?
O1 Te1 O3 166.21(16) . 5_656 ?
O2 Te1 La1 37.64(11) . 5_666 ?
O3 Te1 La1 111.76(14) . 5_666 ?
O1 Te1 La1 123.69(12) . 5_666 ?
O3 Te1 La1 58.09(12) 5_656 5_666 ?
B1 O1 Te1 129.6(4) . . ?
B1 O1 La1 92.5(3) . 8_755 ?
Te1 O1 La1 137.33(19) . 8_755 ?
Te1 O2 La1 115.43(17) . 5_666 ?
Te1 O2 La1 130.13(18) . . ?
La1 O2 La1 110.18(16) 5_666 . ?
Te1 O3 Te1 104.53(19) . 5_656 ?
Te1 O3 La1 132.6(2) . 3_646 ?
Te1 O3 La1 113.99(17) 5_656 3_646 ?
B1 O4 La1 122.2(4) . 3_646 ?
B1 O4 La1 122.8(4) . . ?
La1 O4 La1 103.75(14) 3_646 . ?
B1 O5 La1 137.2(4) . 6_657 ?
B1 O5 La1 95.6(3) . 8_755 ?
La1 O5 La1 100.25(14) 6_657 8_755 ?

_refine_diff_density_max         1.611
_refine_diff_density_min         -1.996
_refine_diff_density_rms         0.422

