# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_CdTbGaBO
_database_code_depnum_ccdc_archive 'CCDC 2253832'
loop_
_audit_author_name
_audit_author_address
'Xuean Chen'
;Beijing University of Technology
China
;
_audit_update_record             
;
2023-04-04 deposited with the CCDC.	2023-05-23 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            'B2 Cd Ga O7 Tb'
_chemical_formula_weight         474.66

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'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           113
_space_group_name_H-M_alt        'P -4 21 m'
_space_group_name_Hall           'P -4 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, -y, z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'

_cell_length_a                   7.34870(10)
_cell_length_b                   7.34870(10)
_cell_length_c                   4.72470(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     255.150(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    290.44(10)
_cell_measurement_reflns_used    5378
_cell_measurement_theta_min      3.9120
_cell_measurement_theta_max      36.3340

_exptl_absorpt_correction_T_min  0.29410
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.117a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.596
_oxdiff_exptl_absorpt_empirical_full_max 2.198
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    6.178
_exptl_crystal_F_000             420


_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    23.062

_diffrn_ambient_temperature      290.44(10)
_diffrn_ambient_environment      air
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_detector_area_resol_mean 10.3376


_diffrn_reflns_number            13629
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_av_R_equivalents  0.0703
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         3.921
_diffrn_reflns_theta_max         34.970
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             620
_reflns_number_gt                598
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.662
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'


_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)+(0.0133P)²+1.7546P] 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-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0179(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 225 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.12(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         620
_refine_ls_number_parameters     35
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0236
_refine_ls_R_factor_gt           0.0221
_refine_ls_wR_factor_ref         0.0449
_refine_ls_wR_factor_gt          0.0443
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_restrained_S_all      1.092
_refine_ls_shift/su_max          0.000
_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
Tb1 Tb 0.83827(4) 0.33827(4) 0.49097(9) 0.00997(13) Uani 0.5 2 d S T P . .
Cd1 Cd 0.83827(4) 0.33827(4) 0.49097(9) 0.00997(13) Uani 0.5 2 d S T P . .
Ga1 Ga 1.000000 0.000000 0.000000 0.00576(19) Uani 1 4 d S T P . .
B1 B 0.8658(8) 0.6342(8) 0.9369(16) 0.0069(12) Uani 1 2 d S T P . .
O1 O 1.000000 0.500000 0.8248(16) 0.0119(15) Uani 1 4 d S T P . .
O2 O 0.8095(6) 0.0798(6) 0.2140(9) 0.0109(7) Uani 1 1 d . . . . .
O3 O 0.8568(6) 0.6432(6) 0.2366(11) 0.0139(11) Uani 1 2 d S T P . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Tb1 0.01079(15) 0.01079(15) 0.00832(18) -0.00376(13) -0.00376(13) 0.00176(13)
Cd1 0.01079(15) 0.01079(15) 0.00832(18) -0.00376(13) -0.00376(13) 0.00176(13)
Ga1 0.0061(2) 0.0061(2) 0.0050(4) 0.000 0.000 0.000
B1 0.0068(18) 0.0068(18) 0.007(3) 0.0001(16) -0.0001(16) -0.002(2)
O1 0.015(2) 0.015(2) 0.005(3) 0.000 0.000 0.013(3)
O2 0.0088(18) 0.0155(18) 0.0085(15) -0.0030(14) 0.0009(14) 0.0032(14)
O3 0.0190(18) 0.0190(18) 0.0036(19) -0.0020(14) 0.0020(14) 0.006(3)

_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
Cd1 O1 2.305(5) . ?
Cd1 O2 2.316(4) . ?
Cd1 O2 2.316(4) 8_545 ?
Cd1 O3 2.401(6) 3_566 ?
Cd1 O2 2.505(4) 5_656 ?
Cd1 O2 2.505(4) 3_666 ?
Cd1 O3 2.547(4) 2_765 ?
Cd1 O3 2.547(4) . ?
Ga1 O2 1.824(4) 4_645 ?
Ga1 O2 1.824(4) 2_755 ?
Ga1 O2 1.824(4) 3_665 ?
Ga1 O2 1.824(4) . ?
B1 O3 1.419(9) 1_556 ?
B1 O1 1.492(9) . ?
B1 O2 1.525(6) 5_656 ?
B1 O2 1.525(6) 4_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
O1 Cd1 O2 148.93(11) . . ?
O1 Cd1 O2 148.93(11) . 8_545 ?
O2 Cd1 O2 62.0(2) . 8_545 ?
O1 Cd1 O3 104.4(2) . 3_566 ?
O2 Cd1 O3 76.05(16) . 3_566 ?
O2 Cd1 O3 76.05(16) 8_545 3_566 ?
O1 Cd1 O2 58.49(11) . 5_656 ?
O2 Cd1 O2 148.88(6) . 5_656 ?
O2 Cd1 O2 91.4(2) 8_545 5_656 ?
O3 Cd1 O2 82.30(13) 3_566 5_656 ?
O1 Cd1 O2 58.49(11) . 3_666 ?
O2 Cd1 O2 91.4(2) . 3_666 ?
O2 Cd1 O2 148.88(6) 8_545 3_666 ?
O3 Cd1 O2 82.30(13) 3_566 3_666 ?
O2 Cd1 O2 107.75(19) 5_656 3_666 ?
O1 Cd1 O3 80.89(15) . 2_765 ?
O2 Cd1 O3 81.80(14) . 2_765 ?
O2 Cd1 O3 117.38(15) 8_545 2_765 ?
O3 Cd1 O3 144.11(11) 3_566 2_765 ?
O2 Cd1 O3 127.32(14) 5_656 2_765 ?
O2 Cd1 O3 70.25(15) 3_666 2_765 ?
O1 Cd1 O3 80.89(15) . . ?
O2 Cd1 O3 117.38(15) . . ?
O2 Cd1 O3 81.80(14) 8_545 . ?
O3 Cd1 O3 144.11(11) 3_566 . ?
O2 Cd1 O3 70.25(15) 5_656 . ?
O2 Cd1 O3 127.33(14) 3_666 . ?
O3 Cd1 O3 71.5(2) 2_765 . ?
O1 Cd1 Tb1 43.18(14) . 2_765 ?
O2 Cd1 Tb1 130.12(11) . 2_765 ?
O2 Cd1 Tb1 130.12(11) 8_545 2_765 ?
O3 Cd1 Tb1 147.58(14) 3_566 2_765 ?
O2 Cd1 Tb1 78.78(10) 5_656 2_765 ?
O2 Cd1 Tb1 78.78(10) 3_666 2_765 ?
O3 Cd1 Tb1 48.70(9) 2_765 2_765 ?
O3 Cd1 Tb1 48.70(9) . 2_765 ?
O2 Ga1 O2 107.90(13) 4_645 2_755 ?
O2 Ga1 O2 112.7(3) 4_645 3_665 ?
O2 Ga1 O2 107.90(13) 2_755 3_665 ?
O2 Ga1 O2 107.90(13) 4_645 . ?
O2 Ga1 O2 112.7(3) 2_755 . ?
O2 Ga1 O2 107.90(13) 3_665 . ?
O3 B1 O1 114.6(6) 1_556 . ?
O3 B1 O2 116.1(4) 1_556 5_656 ?
O1 B1 O2 102.6(4) . 5_656 ?
O3 B1 O2 116.1(4) 1_556 4_656 ?
O1 B1 O2 102.6(4) . 4_656 ?
O2 B1 O2 102.9(6) 5_656 4_656 ?
O3 B1 Tb1 129.9(5) 1_556 4_656 ?
O1 B1 Tb1 115.6(5) . 4_656 ?
O2 B1 Tb1 51.6(3) 5_656 4_656 ?
O2 B1 Tb1 51.6(3) 4_656 4_656 ?
O3 B1 Tb1 136.3(3) 1_556 2_765 ?
O1 B1 Tb1 47.5(2) . 2_765 ?
O2 B1 Tb1 107.3(4) 5_656 2_765 ?
O2 B1 Tb1 55.3(3) 4_656 2_765 ?
Tb1 B1 Tb1 81.59(17) 4_656 2_765 ?
B1 O1 B1 138.4(8) 2_765 . ?
B1 O1 Cd1 104.1(2) 2_765 . ?
B1 O1 Cd1 104.1(2) . . ?
B1 O1 Tb1 104.1(2) 2_765 2_765 ?
B1 O1 Tb1 104.1(2) . 2_765 ?
Cd1 O1 Tb1 93.6(3) . 2_765 ?
B1 O2 Ga1 118.2(4) 3_566 . ?
B1 O2 Cd1 97.3(3) 3_566 . ?
Ga1 O2 Cd1 120.5(2) . . ?
B1 O2 Tb1 94.6(4) 3_566 4_646 ?
Ga1 O2 Tb1 114.4(2) . 4_646 ?
Cd1 O2 Tb1 107.84(16) . 4_646 ?
B1 O3 Tb1 126.2(5) 1_554 4_656 ?
B1 O3 Cd1 115.6(3) 1_554 . ?
Tb1 O3 Cd1 103.91(16) 4_656 . ?
B1 O3 Tb1 115.6(3) 1_554 2_765 ?
Tb1 O3 Tb1 103.91(16) 4_656 2_765 ?
Cd1 O3 Tb1 82.60(18) . 2_765 ?

_refine_diff_density_max         1.528
_refine_diff_density_min         -1.379
_refine_diff_density_rms         0.227

_shelx_res_file                  
;
TITL test in P-42(1)m
    shelx.res
    created by SHELXL-2018/3 at 10:14:11 on 01-Apr-2023
CELL 0.71073   7.3487   7.3487   4.7247  90.0000  90.0000  90.0000
ZERR    2.00   0.0001   0.0001   0.0001   0.0000   0.0000   0.0000
LATT -1
SYMM -X, -Y, Z
SYMM Y, -X, -Z
SYMM -Y, X, -Z
SYMM 0.5-X, 0.5+Y, -Z
SYMM 0.5+X, 0.5-Y, -Z
SYMM 0.5-Y, 0.5-X, Z
SYMM 0.5+Y, 0.5+X, Z
SFAC B O GA CD TB
UNIT 4 14 2 2 2
TEMP 290.44(10)
OMIT 0 70
ACTA

L.S. 100
BOND
FMAP 2
PLAN 20

EXYZ CD1 TB1
EADP CD1 TB1

WGHT    0.013300    1.754600
EXTI    0.017867
FVAR       5.97850
TB1   5    0.838267    0.338267    0.490967    10.25000    0.01079    0.01079 =
         0.00832   -0.00376   -0.00376    0.00176
CD1   4    0.838267    0.338267    0.490967    10.25000    0.01079    0.01079 =
         0.00832   -0.00376   -0.00376    0.00176
GA1   3    1.000000    0.000000    0.000000    10.25000    0.00614    0.00614 =
         0.00501    0.00000    0.00000    0.00000
B1    1    0.865750    0.634250    0.936905    10.50000    0.00676    0.00676 =
         0.00725    0.00005   -0.00005   -0.00153
O1    2    1.000000    0.500000    0.824763    10.25000    0.01541    0.01541 =
         0.00498    0.00000    0.00000    0.01290
O2    2    0.809495    0.079845    0.214043    11.00000    0.00879    0.01547 =
         0.00852   -0.00297    0.00094    0.00319
O3    2    0.856757    0.643243    0.236556    10.50000    0.01896    0.01896 =
         0.00364   -0.00202    0.00202    0.00586
HKLF 4




REM  test in P-42(1)m
REM wR2 = 0.0449, GooF = S = 1.092, Restrained GooF = 1.092 for all data
REM R1 = 0.0221 for 598 Fo > 4sig(Fo) and 0.0236 for all 620 data
REM 35 parameters refined using 0 restraints

END

WGHT      0.0133      1.7546

REM Highest difference peak  1.528,  deepest hole -1.379,  1-sigma level  0.227
Q1    1   0.7526  0.3406  0.5036  11.00000  0.05    1.53
Q2    1   0.8493  0.3493  0.2852  10.50000  0.05    1.00
Q3    1   0.8453 -0.0237  0.4761  11.00000  0.05    0.87
Q4    1   0.8553  0.3553  0.7073  10.50000  0.05    0.83
Q5    1   0.8075  0.1976  0.0005  11.00000  0.05    0.80
Q6    1   1.0360  0.4640  0.5229  10.50000  0.05    0.71
Q7    1   0.7927  0.2927  0.7380  10.50000  0.05    0.68
Q8    1   0.7149  0.2149  0.4155  10.50000  0.05    0.68
Q9    1   0.7715  0.7285  0.3931  10.50000  0.05    0.65
Q10   1   0.9603  0.3527  0.4933  11.00000  0.05    0.64
Q11   1   0.7304  0.0327  0.4808  11.00000  0.05    0.62
Q12   1   0.8510  0.1371  0.1171  11.00000  0.05    0.58
Q13   1   1.0000  0.0000 -0.2100  10.50000  0.05    0.58
Q14   1   0.7361  0.7639  0.1129  10.50000  0.05    0.57
Q15   1   0.7574 -0.1403  0.1360  11.00000  0.05    0.56
Q16   1   0.9392  0.5608  0.1969  10.50000  0.05    0.53
Q17   1   1.1377  0.6377  0.8798  10.50000  0.05    0.52
Q18   1   0.9428  0.5572  1.0231  10.50000  0.05    0.51
Q19   1   0.8548  0.6452  0.4178  10.50000  0.05    0.51
Q20   1   0.8172  0.0620 -0.0280  11.00000  0.05    0.49
;
_shelx_res_checksum              47285
