# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2026

####################################################################### 
# 
# 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_111
_database_code_depnum_ccdc_archive 'CCDC 2440450'
loop_
_audit_author_name
_audit_author_address
'Yanhui Zhang' 'Xinjiang Normal University'
_audit_update_record             
;
2025-04-02 deposited with the CCDC.	2026-03-26 downloaded from the CCDC.
;
_audit_creation_date             2025-03-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C3 H3 La O6'
_chemical_formula_sum            'C3 H3 La O6'
_chemical_formula_weight         273.96
_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
C C 0.0033 0.0016 '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'
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'

_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      trigonal
_space_group_IT_number           146
_space_group_name_H-M_alt        R3
_space_group_name_Hall           'R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'

_cell_length_a                   10.7286(6)
_cell_length_b                   10.7286(6)
_cell_length_c                   4.1382(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     412.50(6)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    9001
_cell_measurement_temperature    298
_cell_measurement_theta_max      30.60
_cell_measurement_theta_min      3.80
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.732
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6305
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1148 before and 0.0552 after correction.
The Ratio of minimum to maximum transmission is 0.8451.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.309
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             378
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          0.0934
_exptl_crystal_size_min          0.0342
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_unetI/netI     0.0135
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            10574
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.603
_diffrn_reflns_theta_min         3.798
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.986
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.986
_reflns_number_gt                564
_reflns_number_total             564
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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         0.201
_refine_diff_density_min         -0.561
_refine_diff_density_rms         0.083
_refine_ls_abs_structure_details 
;
 Flack x determined using 280 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.013(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.164
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     31
_refine_ls_number_reflns         564
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0079
_refine_ls_R_factor_gt           0.0079
_refine_ls_restrained_S_all      1.163
_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)+(0.0095P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0191
_refine_ls_wR_factor_ref         0.0191
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1)
;
_atom_sites_solution_hydrogens   geom
_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
La1 La 0.000000 0.000000 0.59532(2) 0.00668(6) Uani 1 3 d S T P . .
O1 O 0.2708(2) 0.1353(3) 0.6121(5) 0.0193(5) Uani 1 1 d . . . . .
O2 O 0.4960(2) 0.2480(2) 0.4310(5) 0.0125(4) Uani 1 1 d . . . . .
C1 C 0.3612(3) 0.1807(3) 0.3918(7) 0.0145(5) Uani 1 1 d . . . . .
H1 H 0.327044 0.163933 0.180562 0.017 Uiso 1 1 calc R U . . .


_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 La1 4.1382(4) 1_554 ?
La1 La1 4.1382(4) 1_556 ?
La1 O1 2.517(2) 2 ?
La1 O1 2.517(2) 3 ?
La1 O1 2.517(2) . ?
La1 O2 2.599(2) 8_544 ?
La1 O2 2.599(2) 7_444 ?
La1 O2 2.614(2) 8_545 ?
La1 O2 2.614(2) 7_445 ?
La1 O2 2.599(2) 9_554 ?
La1 O2 2.614(2) 9 ?
O1 C1 1.240(4) . ?
O2 C1 1.263(3) . ?
C1 H1 0.9300 . ?

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
La1 La1 La1 180.0 1_554 1_556 ?
O1 La1 La1 91.58(5) . 1_554 ?
O1 La1 La1 88.42(5) 3 1_556 ?
O1 La1 La1 91.58(5) 2 1_554 ?
O1 La1 La1 91.58(5) 3 1_554 ?
O1 La1 La1 88.42(5) 2 1_556 ?
O1 La1 La1 88.42(5) . 1_556 ?
O1 La1 O1 119.925(5) . 2 ?
O1 La1 O1 119.925(5) 3 2 ?
O1 La1 O1 119.925(4) . 3 ?
O1 La1 O2 73.56(7) 3 8_544 ?
O1 La1 O2 71.02(7) . 8_545 ?
O1 La1 O2 71.02(7) 3 7_445 ?
O1 La1 O2 129.17(6) 3 9_554 ?
O1 La1 O2 73.54(7) 3 7_444 ?
O1 La1 O2 73.55(7) 2 9_554 ?
O1 La1 O2 71.05(7) 2 7_445 ?
O1 La1 O2 129.17(6) . 7_444 ?
O1 La1 O2 71.04(7) 3 8_545 ?
O1 La1 O2 73.57(7) 2 7_444 ?
O1 La1 O2 73.54(7) . 8_544 ?
O1 La1 O2 125.76(6) . 7_445 ?
O1 La1 O2 71.03(7) 2 9 ?
O1 La1 O2 129.17(6) 2 8_544 ?
O1 La1 O2 73.56(7) . 9_554 ?
O1 La1 O2 71.04(7) . 9 ?
O1 La1 O2 125.76(6) 3 9 ?
O1 La1 O2 125.76(6) 2 8_545 ?
O2 La1 La1 37.59(4) 7_444 1_554 ?
O2 La1 La1 37.33(4) 9 1_556 ?
O2 La1 La1 142.41(4) 9_554 1_556 ?
O2 La1 La1 37.59(4) 9_554 1_554 ?
O2 La1 La1 37.33(4) 8_545 1_556 ?
O2 La1 La1 37.59(4) 8_544 1_554 ?
O2 La1 La1 142.41(4) 8_544 1_556 ?
O2 La1 La1 142.67(4) 9 1_554 ?
O2 La1 La1 37.33(4) 7_445 1_556 ?
O2 La1 La1 142.67(4) 7_445 1_554 ?
O2 La1 La1 142.41(4) 7_444 1_556 ?
O2 La1 La1 142.67(4) 8_545 1_554 ?
O2 La1 O2 105.07(7) 9_554 9 ?
O2 La1 O2 63.36(7) 9 8_545 ?
O2 La1 O2 63.78(7) 7_444 8_544 ?
O2 La1 O2 144.59(3) 7_444 8_545 ?
O2 La1 O2 144.59(3) 8_544 9 ?
O2 La1 O2 144.59(3) 9_554 8_545 ?
O2 La1 O2 105.07(7) 8_544 8_545 ?
O2 La1 O2 63.36(7) 9 7_445 ?
O2 La1 O2 144.59(3) 7_444 9 ?
O2 La1 O2 63.78(7) 9_554 8_544 ?
O2 La1 O2 63.78(7) 7_444 9_554 ?
O2 La1 O2 105.07(7) 7_444 7_445 ?
O2 La1 O2 144.59(3) 8_544 7_445 ?
O2 La1 O2 144.59(3) 9_554 7_445 ?
O2 La1 O2 63.36(7) 7_445 8_545 ?
C1 O1 La1 131.11(19) . . ?
La1 O2 La1 105.07(7) 4 4_554 ?
C1 O2 La1 119.95(18) . 4_554 ?
C1 O2 La1 134.97(18) . 4 ?
O1 C1 O2 125.3(3) . . ?
O1 C1 H1 117.3 . . ?
O2 C1 H1 117.3 . . ?

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
La1 O1 C1 O2 -180.0(2) . . . . ?
La1 O2 C1 O1 179.8(3) 4_554 . . . ?
La1 O2 C1 O1 -0.2(5) 4 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
