# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# 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_4_e
_database_code_depnum_ccdc_archive 'CCDC 2326701'
loop_
_audit_author_name
_audit_author_address
'Conggang Li'
;Tianjin University of Technology
China
;
_audit_update_record             
;
2024-01-19 deposited with the CCDC.	2024-03-09 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         'Bi Cd2 O6 V'
_chemical_formula_sum            'Bi Cd2 O6 V'
_chemical_formula_weight         580.72

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Bi Bi -4.1077 10.2566 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           36
_space_group_name_H-M_alt        'C m c 21'
_space_group_name_Hall           'C 2c -2'

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

_cell_length_a                   8.6516(16)
_cell_length_b                   11.474(2)
_cell_length_c                   5.6533(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     561.2(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    878
_cell_measurement_theta_min      2.9290
_cell_measurement_theta_max      32.3810

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    6.873
_exptl_crystal_F_000             1000
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    40.309
_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      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            1871
_diffrn_reflns_av_unetI/netI     0.0334
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_theta_min         2.949
_diffrn_reflns_theta_max         27.474
_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 0.859
_diffrn_reflns_point_group_measured_fraction_full 0.879
_reflns_number_total             591
_reflns_number_gt                577
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.555
_reflns_Friedel_fraction_max     0.685
_reflns_Friedel_fraction_full    0.727

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_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          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0188P)²+7.6085P] 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       0.00217(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.48(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         591
_refine_ls_number_parameters     54
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0218
_refine_ls_R_factor_gt           0.0209
_refine_ls_wR_factor_ref         0.0527
_refine_ls_wR_factor_gt          0.0525
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_restrained_S_all      1.123
_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
Bi1 Bi 0.000000 0.59494(4) 0.2468(2) 0.0091(2) Uani 1 2 d S T P . .
Cd1 Cd 0.29386(8) 0.61479(5) 0.7471(5) 0.0097(2) Uani 1 1 d . . . . .
V1 V 0.500000 0.33575(19) 0.7396(18) 0.0067(5) Uani 1 2 d S T P . .
O1 O 0.1541(7) 0.5051(15) 0.498(5) 0.0085(15) Uani 1 1 d . U . . .
O2 O 0.500000 0.4829(9) 0.719(6) 0.009(4) Uani 1 2 d S T P . .
O3 O 0.3397(11) 0.2796(8) 0.8864(19) 0.016(2) Uani 1 1 d . . . . .
O4 O 0.500000 0.2983(11) 1.038(3) 0.016(3) 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
Bi1 O1 2.21(2) 4 ?
Bi1 O1 2.21(2) . ?
Bi1 O1 2.25(2) 2_564 ?
Bi1 O1 2.25(2) 3_564 ?
Bi1 O4 2.616(13) 5_454 ?
Bi1 Cd1 3.5007(9) 2_564 ?
Bi1 Cd1 3.5007(9) 3_564 ?
Bi1 Bi1 3.5689(8) 2_564 ?
Bi1 Bi1 3.5689(8) 2_565 ?
Cd1 O1 2.241(18) . ?
Cd1 O1 2.318(18) 3_565 ?
Cd1 O2 2.344(7) . ?
Cd1 O3 2.352(9) 8 ?
Cd1 O4 2.362(10) 2_664 ?
Cd1 O3 2.405(10) 3_564 ?
V1 O2 1.693(11) . ?
V1 O4 1.739(15) . ?
V1 O3 1.740(10) . ?
V1 O3 1.740(10) 4_655 ?
O3 O4 1.643(12) . ?

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 Bi1 O1 74.4(8) 4 . ?
O1 Bi1 O1 78.81(15) 4 2_564 ?
O1 Bi1 O1 121.47(11) . 2_564 ?
O1 Bi1 O1 121.47(11) 4 3_564 ?
O1 Bi1 O1 78.81(15) . 3_564 ?
O1 Bi1 O1 72.7(8) 2_564 3_564 ?
O1 Bi1 O4 135.1(4) 4 5_454 ?
O1 Bi1 O4 135.1(4) . 5_454 ?
O1 Bi1 O4 100.0(5) 2_564 5_454 ?
O1 Bi1 O4 100.0(5) 3_564 5_454 ?
O1 Bi1 Cd1 40.5(5) 4 2_564 ?
O1 Bi1 Cd1 96.7(4) . 2_564 ?
O1 Bi1 Cd1 38.7(5) 2_564 2_564 ?
O1 Bi1 Cd1 94.6(3) 3_564 2_564 ?
O4 Bi1 Cd1 127.84(13) 5_454 2_564 ?
O1 Bi1 Cd1 96.7(4) 4 3_564 ?
O1 Bi1 Cd1 40.5(5) . 3_564 ?
O1 Bi1 Cd1 94.6(3) 2_564 3_564 ?
O1 Bi1 Cd1 38.7(5) 3_564 3_564 ?
O4 Bi1 Cd1 127.84(13) 5_454 3_564 ?
Cd1 Bi1 Cd1 93.14(3) 2_564 3_564 ?
O1 Bi1 Bi1 103.0(5) 4 2_564 ?
O1 Bi1 Bi1 103.0(5) . 2_564 ?
O1 Bi1 Bi1 36.4(4) 2_564 2_564 ?
O1 Bi1 Bi1 36.4(4) 3_564 2_564 ?
O4 Bi1 Bi1 100.8(3) 5_454 2_564 ?
Cd1 Bi1 Bi1 65.21(5) 2_564 2_564 ?
Cd1 Bi1 Bi1 65.21(5) 3_564 2_564 ?
O1 Bi1 Bi1 37.2(4) 4 2_565 ?
O1 Bi1 Bi1 37.2(4) . 2_565 ?
O1 Bi1 Bi1 100.5(5) 2_564 2_565 ?
O1 Bi1 Bi1 100.5(5) 3_564 2_565 ?
O4 Bi1 Bi1 154.5(3) 5_454 2_565 ?
Cd1 Bi1 Bi1 65.16(5) 2_564 2_565 ?
Cd1 Bi1 Bi1 65.16(5) 3_564 2_565 ?
Bi1 Bi1 Bi1 104.75(3) 2_564 2_565 ?
O1 Cd1 O1 76.69(13) . 3_565 ?
O1 Cd1 O2 90.4(6) . . ?
O1 Cd1 O2 93.1(6) 3_565 . ?
O1 Cd1 O3 113.4(4) . 8 ?
O1 Cd1 O3 90.9(5) 3_565 8 ?
O2 Cd1 O3 156.2(6) . 8 ?
O1 Cd1 O4 109.3(6) . 2_664 ?
O1 Cd1 O4 162.1(4) 3_565 2_664 ?
O2 Cd1 O4 70.4(5) . 2_664 ?
O3 Cd1 O4 101.5(4) 8 2_664 ?
O1 Cd1 O3 80.8(6) . 3_564 ?
O1 Cd1 O3 154.8(5) 3_565 3_564 ?
O2 Cd1 O3 98.2(7) . 3_564 ?
O3 Cd1 O3 87.7(2) 8 3_564 ?
O4 Cd1 O3 40.3(3) 2_664 3_564 ?
O1 Cd1 Bi1 38.9(6) . 2_565 ?
O1 Cd1 Bi1 38.2(5) 3_565 2_565 ?
O2 Cd1 Bi1 96.2(2) . 2_565 ?
O3 Cd1 Bi1 101.3(2) 8 2_565 ?
O4 Cd1 Bi1 147.0(3) 2_664 2_565 ?
O3 Cd1 Bi1 117.8(3) 3_564 2_565 ?
O2 V1 O4 108.2(11) . . ?
O2 V1 O3 113.7(6) . . ?
O4 V1 O3 56.4(5) . . ?
O2 V1 O3 113.7(6) . 4_655 ?
O4 V1 O3 56.4(5) . 4_655 ?
O3 V1 O3 105.7(8) . 4_655 ?
Bi1 O1 Cd1 117.9(8) . . ?
Bi1 O1 Bi1 106.4(2) . 2_565 ?
Cd1 O1 Bi1 102.4(10) . 2_565 ?
Bi1 O1 Cd1 101.4(10) . 3_564 ?
Cd1 O1 Cd1 115.9(3) . 3_564 ?
Bi1 O1 Cd1 112.9(7) 2_565 3_564 ?
V1 O2 Cd1 129.8(3) . . ?
V1 O2 Cd1 129.8(3) . 4_655 ?
Cd1 O2 Cd1 99.1(4) . 4_655 ?
O4 O3 V1 61.8(6) . . ?
O4 O3 Cd1 133.9(7) . 8_545 ?
V1 O3 Cd1 122.0(6) . 8_545 ?
O4 O3 Cd1 68.4(5) . 3_565 ?
V1 O3 Cd1 110.4(5) . 3_565 ?
Cd1 O3 Cd1 127.5(4) 8_545 3_565 ?
O3 O4 O3 115.1(10) . 4_655 ?
O3 O4 V1 61.9(5) . . ?
O3 O4 V1 61.9(5) 4_655 . ?
O3 O4 Cd1 162.4(8) . 2_665 ?
O3 O4 Cd1 71.2(4) 4_655 2_665 ?
V1 O4 Cd1 112.4(4) . 2_665 ?
O3 O4 Cd1 71.2(4) . 3_565 ?
O3 O4 Cd1 162.4(8) 4_655 3_565 ?
V1 O4 Cd1 112.4(4) . 3_565 ?
Cd1 O4 Cd1 98.1(5) 2_665 3_565 ?
O3 O4 Bi1 96.8(6) . 5_546 ?
O3 O4 Bi1 96.8(6) 4_655 5_546 ?
V1 O4 Bi1 131.2(7) . 5_546 ?
Cd1 O4 Bi1 98.6(4) 2_665 5_546 ?
Cd1 O4 Bi1 98.6(4) 3_565 5_546 ?

_refine_diff_density_max         1.113
_refine_diff_density_min         -2.310
_refine_diff_density_rms         0.304



