# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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. 
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data_CdPb8(SeO3)4Br10
_database_code_depnum_ccdc_archive 'CCDC 2278543'
loop_
_audit_author_name
_audit_author_address
'Peng-Fei Li'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2023-07-02 deposited with the CCDC.	2023-10-25 downloaded from the CCDC.
;
_audit_creation_date             2023-07-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br10 Cd O12 Pb8 Se4'
_chemical_formula_sum            'Br10 Cd O12 Pb8 Se4'
_chemical_formula_weight         3076.86
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Br Br -0.2901 2.4595 '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'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   17.9188(17)
_cell_length_b                   9.6194(9)
_cell_length_c                   17.9097(17)
_cell_angle_alpha                90
_cell_angle_beta                 92.999(9)
_cell_angle_gamma                90
_cell_volume                     3082.8(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    292.31(10)
_cell_measurement_reflns_used    2759
_cell_measurement_theta_min      2.2150
_cell_measurement_theta_max      29.5760
_shelx_estimated_absorpt_T_max   0.148
_shelx_estimated_absorpt_T_min   0.072
_exptl_absorpt_coefficient_mu    61.918
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.16110
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    6.629
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5144
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0694
_diffrn_reflns_av_unetI/netI     0.0647
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10374
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.276
_diffrn_ambient_temperature      292.31(10)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'SuperNova (Mo) X-ray Source'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2213
_reflns_number_total             2711
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.204
_refine_diff_density_min         -1.873
_refine_diff_density_rms         0.453
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         2711
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0406
_refine_ls_restrained_S_all      1.125
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0213P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0790
_refine_ls_wR_factor_ref         0.0846
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uanis(O6) \\sim Ueq, Uanis(O3) \\sim Ueq: with sigma of 0.00001 and sigma for
terminal atoms of 0.00002
Uanis(O4) \\sim Ueq: with sigma of 0.00001 and sigma for terminal atoms of
0.00002
;
_atom_sites_solution_hydrogens   .
_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
Pb2 Pb 0.49821(4) 0.57994(8) 0.62784(4) 0.0209(2) Uani 1 1 d . . . . .
Pb3 Pb 0.65706(4) 0.23652(7) 0.59191(4) 0.01992(19) Uani 1 1 d . . . . .
Pb1 Pb 0.62292(4) 0.86952(7) 0.75260(4) 0.0206(2) Uani 1 1 d . . . . .
Pb4 Pb 0.33108(4) 0.23057(8) 0.58592(4) 0.0226(2) Uani 1 1 d . . . . .
Cd1 Cd 0.5000 0.22006(19) 0.7500 0.0220(5) Uani 1 2 d S T P . .
Se2 Se 0.63151(9) 0.46533(17) 0.75459(9) 0.0118(4) Uani 1 1 d . . . . .
Se1 Se 0.49550(9) -0.01242(17) 0.61918(9) 0.0125(4) Uani 1 1 d . . . . .
Br1 Br 0.49396(10) 0.2834(2) 0.52962(10) 0.0198(4) Uani 1 1 d . . . . .
Br5 Br 0.27809(10) 0.17781(19) 0.74354(10) 0.0189(4) Uani 1 1 d . . . . .
Br3 Br 0.66804(11) 0.2402(2) 0.41709(11) 0.0281(5) Uani 1 1 d . . . . .
Br4 Br 0.68851(12) -0.0809(2) 0.58083(11) 0.0278(5) Uani 1 1 d . . . . .
Br2 Br 0.66879(11) 0.5468(2) 0.56877(12) 0.0274(5) Uani 1 1 d . . . . .
O1 O 0.4991(6) -0.1612(12) 0.6707(6) 0.016(3) Uani 1 1 d . . . . .
O5 O 0.5749(6) 0.3727(12) 0.6935(7) 0.017(3) Uani 1 1 d . . . . .
O3 O 0.5615(6) 0.0788(12) 0.6701(6) 0.0124(19) Uani 1 1 d . U . . .
O4 O 0.5831(6) 0.6164(12) 0.7513(7) 0.019(2) Uani 1 1 d . U . . .
O2 O 0.4187(6) 0.0651(12) 0.6573(7) 0.021(3) Uani 1 1 d . . . . .
O6 O 0.6000(6) 0.3982(12) 0.8354(7) 0.018(2) Uani 1 1 d . 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
Pb2 Br1 3.1213(19) 5_666 ?
Pb2 O1 2.606(11) 1_565 ?
Pb2 O5 2.660(11) . ?
Pb2 O4 2.694(12) 2_656 ?
Pb2 O4 2.641(11) . ?
Pb2 O6 2.590(12) 2_656 ?
Pb3 Br1 3.1061(19) . ?
Pb3 Br5 3.1616(19) 2_656 ?
Pb3 Br3 3.148(2) . ?
Pb3 Br3 3.155(2) 7_656 ?
Pb3 Br4 3.113(2) . ?
Pb3 Br2 3.022(2) . ?
Pb3 O5 2.734(12) . ?
Pb3 O3 2.729(11) . ?
Pb1 Br3 3.193(2) 6_566 ?
Pb1 O1 2.659(11) 2_666 ?
Pb1 O1 2.611(11) 1_565 ?
Pb1 O3 2.698(11) 1_565 ?
Pb1 O4 2.537(12) . ?
Pb1 O2 2.613(12) 2_666 ?
Pb4 Br1 3.178(2) . ?
Pb4 Br5 3.067(2) . ?
Pb4 Br4 3.130(2) 3_455 ?
Pb4 O2 2.534(12) . ?
Pb4 O6 2.435(12) 2_656 ?
Cd1 O5 2.263(12) . ?
Cd1 O5 2.263(11) 2_656 ?
Cd1 O3 2.296(11) . ?
Cd1 O3 2.296(11) 2_656 ?
Cd1 O2 2.617(13) . ?
Cd1 O2 2.617(12) 2_656 ?
Se2 O5 1.705(12) . ?
Se2 O4 1.692(12) . ?
Se2 O6 1.707(12) . ?
Se1 O1 1.702(12) . ?
Se1 O3 1.699(11) . ?
Se1 O2 1.736(12) . ?
Br1 Pb2 3.1213(19) 5_666 ?
Br5 Pb3 3.1615(19) 2_656 ?
Br3 Pb3 3.155(2) 7_656 ?
Br3 Pb1 3.193(2) 6_565 ?
Br4 Pb4 3.130(2) 3_545 ?
O1 Pb2 2.606(11) 1_545 ?
O1 Pb1 2.659(11) 2_646 ?
O1 Pb1 2.611(11) 1_545 ?
O3 Pb1 2.698(11) 1_545 ?
O4 Pb2 2.694(12) 2_656 ?
O2 Pb1 2.613(12) 2_646 ?
O6 Pb2 2.590(12) 2_656 ?
O6 Pb4 2.435(11) 2_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 Pb2 Br1 82.2(3) 1_565 5_666 ?
O1 Pb2 O5 126.2(4) 1_565 . ?
O1 Pb2 O4 68.4(4) 1_565 . ?
O1 Pb2 O4 68.5(4) 1_565 2_656 ?
O5 Pb2 Br1 131.9(3) . 5_666 ?
O5 Pb2 O4 91.8(4) . 2_656 ?
O4 Pb2 Br1 136.3(3) 2_656 5_666 ?
O4 Pb2 Br1 130.5(3) . 5_666 ?
O4 Pb2 O5 57.9(4) . . ?
O4 Pb2 O4 67.8(4) . 2_656 ?
O6 Pb2 Br1 125.3(3) 2_656 5_666 ?
O6 Pb2 O1 124.3(4) 2_656 1_565 ?
O6 Pb2 O5 74.0(4) 2_656 . ?
O6 Pb2 O4 58.7(4) 2_656 2_656 ?
O6 Pb2 O4 104.2(4) 2_656 . ?
Br1 Pb3 Br5 130.82(5) . 2_656 ?
Br1 Pb3 Br3 75.39(5) . . ?
Br1 Pb3 Br3 152.87(6) . 7_656 ?
Br1 Pb3 Br4 106.83(6) . . ?
Br3 Pb3 Br5 75.09(5) 7_656 2_656 ?
Br3 Pb3 Br5 152.89(6) . 2_656 ?
Br3 Pb3 Br3 80.47(5) . 7_656 ?
Br4 Pb3 Br5 79.94(5) . 2_656 ?
Br4 Pb3 Br3 83.26(6) . 7_656 ?
Br4 Pb3 Br3 85.80(6) . . ?
Br2 Pb3 Br1 83.01(5) . . ?
Br2 Pb3 Br5 106.23(6) . 2_656 ?
Br2 Pb3 Br3 81.02(6) . . ?
Br2 Pb3 Br3 81.17(6) . 7_656 ?
Br2 Pb3 Br4 161.04(6) . . ?
O5 Pb3 Br1 68.9(2) . . ?
O5 Pb3 Br5 69.5(2) . 2_656 ?
O5 Pb3 Br3 136.1(2) . . ?
O5 Pb3 Br3 124.8(2) . 7_656 ?
O5 Pb3 Br4 128.2(2) . . ?
O5 Pb3 Br2 70.2(2) . . ?
O3 Pb3 Br1 70.2(2) . . ?
O3 Pb3 Br5 68.4(2) . 2_656 ?
O3 Pb3 Br3 126.2(2) . . ?
O3 Pb3 Br3 135.9(2) . 7_656 ?
O3 Pb3 Br4 66.9(2) . . ?
O3 Pb3 Br2 132.0(2) . . ?
O3 Pb3 O5 63.3(3) . . ?
O1 Pb1 Br3 130.3(3) 1_565 6_566 ?
O1 Pb1 Br3 70.3(2) 2_666 6_566 ?
O1 Pb1 O1 65.2(4) 1_565 2_666 ?
O1 Pb1 O3 92.4(3) 2_666 1_565 ?
O1 Pb1 O3 57.8(3) 1_565 1_565 ?
O1 Pb1 O2 99.6(4) 1_565 2_666 ?
O3 Pb1 Br3 145.9(2) 1_565 6_566 ?
O4 Pb1 Br3 75.4(3) . 6_566 ?
O4 Pb1 O1 69.9(4) . 1_565 ?
O4 Pb1 O1 70.1(4) . 2_666 ?
O4 Pb1 O3 127.2(3) . 1_565 ?
O4 Pb1 O2 127.4(4) . 2_666 ?
O2 Pb1 Br3 74.6(3) 2_666 6_566 ?
O2 Pb1 O1 59.5(4) 2_666 2_666 ?
O2 Pb1 O3 71.3(4) 2_666 1_565 ?
Br5 Pb4 Br1 130.70(5) . . ?
Br5 Pb4 Br4 80.28(5) . 3_455 ?
Br4 Pb4 Br1 131.28(6) 3_455 . ?
O2 Pb4 Br1 72.9(3) . . ?
O2 Pb4 Br5 69.2(3) . . ?
O2 Pb4 Br4 149.5(3) . 3_455 ?
O6 Pb4 Br1 68.4(3) 2_656 . ?
O6 Pb4 Br5 75.5(3) 2_656 . ?
O6 Pb4 Br4 91.2(3) 2_656 3_455 ?
O6 Pb4 O2 80.9(4) 2_656 . ?
O5 Cd1 O5 99.1(6) 2_656 . ?
O5 Cd1 O3 77.9(4) 2_656 2_656 ?
O5 Cd1 O3 167.8(4) 2_656 . ?
O5 Cd1 O3 77.9(4) . . ?
O5 Cd1 O3 167.8(4) . 2_656 ?
O5 Cd1 O2 114.1(4) 2_656 2_656 ?
O5 Cd1 O2 114.1(4) . . ?
O5 Cd1 O2 109.3(4) 2_656 . ?
O5 Cd1 O2 109.3(4) . 2_656 ?
O3 Cd1 O3 107.4(6) 2_656 . ?
O3 Cd1 O2 77.8(4) 2_656 . ?
O3 Cd1 O2 77.8(4) . 2_656 ?
O3 Cd1 O2 62.4(4) . . ?
O3 Cd1 O2 62.4(4) 2_656 2_656 ?
O2 Cd1 O2 110.6(5) 2_656 . ?
O5 Se2 O6 97.7(6) . . ?
O4 Se2 O5 98.1(6) . . ?
O4 Se2 O6 99.3(6) . . ?
O1 Se1 O2 99.0(6) . . ?
O3 Se1 O1 97.9(5) . . ?
O3 Se1 O2 96.4(6) . . ?
Pb2 Br1 Pb4 116.07(6) 5_666 . ?
Pb3 Br1 Pb2 107.44(6) . 5_666 ?
Pb3 Br1 Pb4 136.49(6) . . ?
Pb4 Br5 Pb3 135.39(6) . 2_656 ?
Pb3 Br3 Pb3 99.53(5) . 7_656 ?
Pb3 Br3 Pb1 100.40(6) 7_656 6_565 ?
Pb3 Br3 Pb1 152.62(7) . 6_565 ?
Pb3 Br4 Pb4 135.76(7) . 3_545 ?
Pb2 O1 Pb1 105.4(4) 1_545 1_545 ?
Pb2 O1 Pb1 105.4(4) 1_545 2_646 ?
Pb1 O1 Pb1 113.3(4) 1_545 2_646 ?
Se1 O1 Pb2 130.1(6) . 1_545 ?
Se1 O1 Pb1 102.5(5) . 1_545 ?
Se1 O1 Pb1 100.2(5) . 2_646 ?
Pb2 O5 Pb3 110.4(4) . . ?
Cd1 O5 Pb2 112.3(4) . . ?
Cd1 O5 Pb3 109.8(4) . . ?
Se2 O5 Pb2 99.7(5) . . ?
Se2 O5 Pb3 110.8(5) . . ?
Se2 O5 Cd1 113.5(6) . . ?
Pb1 O3 Pb3 116.5(4) 1_545 . ?
Cd1 O3 Pb3 109.0(4) . . ?
Cd1 O3 Pb1 107.2(4) . 1_545 ?
Se1 O3 Pb3 116.7(5) . . ?
Se1 O3 Pb1 99.3(5) . 1_545 ?
Se1 O3 Cd1 107.3(5) . . ?
Pb2 O4 Pb2 110.1(4) . 2_656 ?
Pb1 O4 Pb2 106.5(4) . . ?
Pb1 O4 Pb2 106.4(4) . 2_656 ?
Se2 O4 Pb2 100.7(5) . . ?
Se2 O4 Pb2 99.1(5) . 2_656 ?
Se2 O4 Pb1 132.9(6) . . ?
Pb1 O2 Cd1 100.7(4) 2_646 . ?
Pb4 O2 Pb1 125.1(5) . 2_646 ?
Pb4 O2 Cd1 105.8(4) . . ?
Se1 O2 Pb1 101.0(5) . 2_646 ?
Se1 O2 Pb4 123.7(6) . . ?
Se1 O2 Cd1 93.9(5) . . ?
Pb4 O6 Pb2 129.1(5) 2_656 2_656 ?
Se2 O6 Pb2 102.7(5) . 2_656 ?
Se2 O6 Pb4 124.1(6) . 2_656 ?

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
O1 Se1 O3 Pb3 139.9(6) . . . . ?
O1 Se1 O3 Pb1 13.8(5) . . . 1_545 ?
O1 Se1 O3 Cd1 -97.6(6) . . . . ?
O1 Se1 O2 Pb1 -4.7(6) . . . 2_646 ?
O1 Se1 O2 Pb4 -151.2(7) . . . . ?
O1 Se1 O2 Cd1 97.0(5) . . . . ?
O5 Se2 O4 Pb2 95.7(5) . . . 2_656 ?
O5 Se2 O4 Pb2 -16.9(6) . . . . ?
O5 Se2 O4 Pb1 -141.8(8) . . . . ?
O5 Se2 O6 Pb2 -95.8(5) . . . 2_656 ?
O5 Se2 O6 Pb4 105.3(7) . . . 2_656 ?
O3 Se1 O1 Pb2 -137.3(7) . . . 1_545 ?
O3 Se1 O1 Pb1 -14.5(6) . . . 1_545 ?
O3 Se1 O1 Pb1 102.4(5) . . . 2_646 ?
O3 Se1 O2 Pb1 -103.8(5) . . . 2_646 ?
O3 Se1 O2 Pb4 109.8(7) . . . . ?
O3 Se1 O2 Cd1 -2.1(5) . . . . ?
O4 Se2 O5 Pb2 16.8(6) . . . . ?
O4 Se2 O5 Pb3 133.0(6) . . . . ?
O4 Se2 O5 Cd1 -102.8(6) . . . . ?
O4 Se2 O6 Pb2 3.8(6) . . . 2_656 ?
O4 Se2 O6 Pb4 -155.1(7) . . . 2_656 ?
O2 Se1 O1 Pb2 124.9(7) . . . 1_545 ?
O2 Se1 O1 Pb1 -112.2(5) . . . 1_545 ?
O2 Se1 O1 Pb1 4.6(6) . . . 2_646 ?
O2 Se1 O3 Pb3 -120.1(6) . . . . ?
O2 Se1 O3 Pb1 113.9(5) . . . 1_545 ?
O2 Se1 O3 Cd1 2.5(6) . . . . ?
O6 Se2 O5 Pb2 117.4(5) . . . . ?
O6 Se2 O5 Pb3 -126.3(5) . . . . ?
O6 Se2 O5 Cd1 -2.2(7) . . . . ?
O6 Se2 O4 Pb2 -3.6(5) . . . 2_656 ?
O6 Se2 O4 Pb2 -116.2(5) . . . . ?
O6 Se2 O4 Pb1 119.0(8) . . . . ?

_olex2_date_sample_data_collection 2019-10-31
_olex2_submission_original_sample_id CdPb8(SeO3)4Br10
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_Pb3(TeO3)Br4
_database_code_depnum_ccdc_archive 'CCDC 2278544'
loop_
_audit_author_name
_audit_author_address
'Peng-Fei Li'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2023-07-02 deposited with the CCDC.	2023-10-25 downloaded from the CCDC.
;
_audit_creation_date             2023-07-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br4 O3 Pb3 Te'
_chemical_formula_sum            'Br4 O3 Pb3 Te'
_chemical_formula_weight         1116.81
_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
Br Br -0.2901 2.4595 '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'
Pb Pb -3.3944 10.1111 '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'

_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      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   7.6928(2)
_cell_length_b                   16.7016(4)
_cell_length_c                   8.6092(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1106.13(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7700
_cell_measurement_theta_min      2.3980
_cell_measurement_theta_max      30.5330
_cell_measurement_temperature    293(2)
_shelx_estimated_absorpt_T_max   0.189
_shelx_estimated_absorpt_T_min   0.097
_exptl_absorpt_coefficient_mu    62.545
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.12380
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    6.706
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1848
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            11692
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.439
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.865
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                1842
_reflns_number_total             1920
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.365
_refine_diff_density_min         -1.993
_refine_diff_density_rms         0.345
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.012(13)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.742
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         1920
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0282
_refine_ls_restrained_S_all      0.741
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0841
_refine_ls_wR_factor_ref         0.0863
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.988(13)
 0.012(13)
2. Uiso/Uaniso restraints and constraints
Uanis(O1) \\sim Ueq: with sigma of 0.00001 and sigma for terminal atoms of
0.00002
;
_atom_sites_solution_hydrogens   .
_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
Pb1 Pb 0.55370(10) 0.32312(4) 0.13222(8) 0.0185(2) Uani 1 1 d . . . . .
Pb3 Pb 0.21280(12) 0.47654(4) 0.84597(14) 0.0212(2) Uani 1 1 d . . . . .
Pb2 Pb 0.54055(11) 0.31538(5) 0.62475(10) 0.0261(3) Uani 1 1 d . . . . .
Te1 Te 0.35341(19) 0.47997(7) 0.42150(19) 0.0189(3) Uani 1 1 d . . . . .
Br3 Br 0.7446(3) 0.21564(11) 0.8779(2) 0.0193(5) Uani 1 1 d . . . . .
Br1 Br 0.9030(3) 0.39470(11) 0.1206(3) 0.0221(4) Uani 1 1 d . . . . .
Br2 Br 0.7397(3) 0.21524(12) 0.3790(2) 0.0230(5) Uani 1 1 d . . . . .
Br4 Br 0.8719(3) 0.40282(13) 0.6334(3) 0.0293(5) Uani 1 1 d . . . . .
O2 O 0.5450(17) 0.4195(7) 0.3461(16) 0.018(3) Uani 1 1 d . . . . .
O3 O 0.3754(19) 0.4402(7) 0.6220(15) 0.017(3) Uani 1 1 d . . . . .
O1 O 0.490(2) 0.5717(11) 0.4480(17) 0.030(3) Uani 1 1 d . 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
Pb1 Br3 3.189(2) 1_554 ?
Pb1 Br1 2.943(2) . ?
Pb1 Br2 3.132(2) . ?
Pb1 O2 2.447(13) . ?
Pb1 O1 2.390(17) 2_664 ?
Pb3 Br3 3.2307(19) 3_455 ?
Pb3 Br1 3.030(2) 2_665 ?
Pb3 O2 2.546(12) 2_665 ?
Pb3 O3 2.377(13) . ?
Pb3 O1 2.576(19) 2_665 ?
Pb2 Br3 3.194(2) 3_455 ?
Pb2 Br3 3.160(2) . ?
Pb2 Br2 3.102(2) . ?
Pb2 Br2 3.177(2) 3_455 ?
Pb2 Br4 2.939(2) . ?
Pb2 O3 2.441(13) . ?
Te1 O2 1.901(13) . ?
Te1 O3 1.858(13) . ?
Te1 O1 1.874(18) . ?
Br3 Pb1 3.189(2) 1_556 ?
Br3 Pb3 3.2307(19) 3 ?
Br3 Pb2 3.194(2) 3 ?
Br1 Pb3 3.030(2) 2_664 ?
Br2 Pb2 3.177(2) 3 ?
O2 Pb3 2.546(12) 2_664 ?
O1 Pb1 2.390(17) 2_665 ?
O1 Pb3 2.576(19) 2_664 ?

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
Br1 Pb1 Br3 77.58(6) . 1_554 ?
Br1 Pb1 Br2 80.77(6) . . ?
Br2 Pb1 Br3 86.07(5) . 1_554 ?
O2 Pb1 Br3 154.1(3) . 1_554 ?
O2 Pb1 Br1 77.5(3) . . ?
O2 Pb1 Br2 83.1(3) . . ?
O1 Pb1 Br3 91.3(4) 2_664 1_554 ?
O1 Pb1 Br1 79.0(5) 2_664 . ?
O1 Pb1 Br2 159.6(5) 2_664 . ?
O1 Pb1 O2 90.7(5) 2_664 . ?
Br1 Pb3 Br3 141.42(7) 2_665 3_455 ?
O2 Pb3 Br3 128.5(3) 2_665 3_455 ?
O2 Pb3 Br1 74.4(3) 2_665 2_665 ?
O2 Pb3 O1 64.2(5) 2_665 2_665 ?
O3 Pb3 Br3 77.0(3) . 3_455 ?
O3 Pb3 Br1 79.4(3) . 2_665 ?
O3 Pb3 O2 77.8(5) . 2_665 ?
O3 Pb3 O1 74.3(5) . 2_665 ?
O1 Pb3 Br3 66.0(4) 2_665 3_455 ?
O1 Pb3 Br1 134.5(4) 2_665 2_665 ?
Br3 Pb2 Br3 78.35(5) . 3_455 ?
Br3 Pb2 Br2 137.40(5) . 3_455 ?
Br2 Pb2 Br3 136.89(6) . 3_455 ?
Br2 Pb2 Br3 84.78(5) 3_455 3_455 ?
Br2 Pb2 Br3 86.61(5) . . ?
Br2 Pb2 Br2 79.56(5) . 3_455 ?
Br4 Pb2 Br3 132.97(7) . 3_455 ?
Br4 Pb2 Br3 79.26(6) . . ?
Br4 Pb2 Br2 81.77(7) . . ?
Br4 Pb2 Br2 136.78(7) . 3_455 ?
O3 Pb2 Br3 76.9(3) . 3_455 ?
O3 Pb2 Br3 135.7(3) . . ?
O3 Pb2 Br2 135.3(3) . . ?
O3 Pb2 Br2 75.6(3) . 3_455 ?
O3 Pb2 Br4 91.6(3) . . ?
O3 Te1 O2 93.2(6) . . ?
O3 Te1 O1 97.4(6) . . ?
O1 Te1 O2 92.3(7) . . ?
Pb1 Br3 Pb3 125.65(7) 1_556 3 ?
Pb1 Br3 Pb2 152.61(7) 1_556 3 ?
Pb2 Br3 Pb1 87.03(5) . 1_556 ?
Pb2 Br3 Pb3 115.30(7) . 3 ?
Pb2 Br3 Pb3 80.49(5) 3 3 ?
Pb2 Br3 Pb2 88.22(6) . 3 ?
Pb1 Br1 Pb3 89.90(6) . 2_664 ?
Pb1 Br2 Pb2 151.31(8) . 3 ?
Pb2 Br2 Pb1 85.80(5) . . ?
Pb2 Br2 Pb2 89.56(6) . 3 ?
Pb1 O2 Pb3 115.4(5) . 2_664 ?
Te1 O2 Pb1 128.9(6) . . ?
Te1 O2 Pb3 101.8(5) . 2_664 ?
Pb3 O3 Pb2 119.0(5) . . ?
Te1 O3 Pb3 127.9(7) . . ?
Te1 O3 Pb2 111.2(6) . . ?
Pb1 O1 Pb3 125.6(8) 2_665 2_664 ?
Te1 O1 Pb1 127.0(9) . 2_665 ?
Te1 O1 Pb3 101.6(7) . 2_664 ?

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
O2 Te1 O3 Pb3 176.1(8) . . . . ?
O2 Te1 O3 Pb2 -20.1(6) . . . . ?
O2 Te1 O1 Pb1 -151.7(10) . . . 2_665 ?
O2 Te1 O1 Pb3 2.2(6) . . . 2_664 ?
O3 Te1 O1 Pb1 -58.2(10) . . . 2_665 ?
O3 Te1 O1 Pb3 95.8(6) . . . 2_664 ?
O1 Te1 O3 Pb3 83.4(10) . . . . ?
O1 Te1 O3 Pb2 -112.8(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.988(13)
2 0.012(13)

