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#$Date: 2025-08-23 01:47:31 +0300 (Sat, 23 Aug 2025) $
#$Revision: 301871 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/92/7719286.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7719286
loop_
_publ_author_name
'Iqbal, Maqsood'
'Zhou, Jiazheng'
'Wang, Hongshan'
'Lu, Juanjuan'
'Pan, Shilie'
'Li, Junjie'
_publ_section_title
;
 Cd5Te4O12X2 (X = Cl, Br, I): A New Oxyhalide Family with [CdO4X] Mixed
 Anionic Units and Adjustable Optical Properties
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D5DT01473E
_journal_year                    2025
_chemical_formula_moiety         'Br2 Cd5 O12 Te4'
_chemical_formula_sum            'Br2 Cd5 O12 Te4'
_chemical_formula_weight         1424.22
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_primary     iterative
_audit_creation_date             2025-07-31
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2025-08-11 deposited with the CCDC.	2025-08-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.599(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.3088(9)
_cell_length_b                   5.6311(6)
_cell_length_c                   16.5691(14)
_cell_measurement_reflns_used    1474
_cell_measurement_temperature    298.0
_cell_measurement_theta_max      27.486
_cell_measurement_theta_min      4.287
_cell_volume                     827.88(14)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.971
_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_reflns_av_R_equivalents  0.0639
_diffrn_reflns_av_unetI/netI     0.0576
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            5711
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.511
_diffrn_reflns_theta_min         2.579
_exptl_absorpt_coefficient_mu    18.102
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5080
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1002 before and 0.0581 after correction.
The Ratio of minimum to maximum transmission is 0.6813.
The λ/2 correction factor is Not present.
;
_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    5.713
_exptl_crystal_description       block
_exptl_crystal_F_000             1228
_exptl_crystal_size_max          0.199
_exptl_crystal_size_mid          0.149
_exptl_crystal_size_min          0.082
_refine_diff_density_max         1.495
_refine_diff_density_min         -1.385
_refine_diff_density_rms         0.369
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     106
_refine_ls_number_reflns         1850
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0376
_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)+(0.0219P)²+3.8204P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0758
_refine_ls_wR_factor_ref         0.0829
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1554
_reflns_number_total             1850
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt01473e2.cif
_cod_data_source_block           mo_miqbal202601260010_0m
_cod_database_code               7719286
_shelx_shelxl_version_number     2019/1
_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.
;
_olex2_refinement_description
;
1. Others
 Fixed Sof: Cd2(0.5)
 Fixed X: Cd2(0.5)
 Fixed Y: Cd2(1)
 Fixed Z: Cd2(0.5)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Te1 Te 0.21944(8) 0.47326(10) 0.47040(4) 0.01263(16) Uani 1 1 d . . . . .
Te2 Te 0.74156(7) 0.59548(11) 0.23148(4) 0.01270(16) Uani 1 1 d . . . . .
Cd1 Cd 0.73412(9) 1.05627(12) 0.38022(4) 0.01668(18) Uani 1 1 d . . . . .
Cd2 Cd 0.500000 1.000000 0.500000 0.0162(2) Uani 1 2 d S . P . .
Cd3 Cd 0.49582(9) 0.58145(12) 0.34310(5) 0.01683(18) Uani 1 1 d . . . . .
Br1 Br 1.01194(14) 0.9540(2) 0.38705(8) 0.0294(3) Uani 1 1 d . . . . .
O1 O 0.2942(9) 0.4352(12) 0.3812(4) 0.0196(16) Uani 1 1 d . . . . .
O2 O 0.6650(8) 0.7660(11) 0.4585(4) 0.0128(14) Uani 1 1 d . . . . .
O3 O 0.3483(8) 0.7125(11) 0.5304(4) 0.0152(14) Uani 1 1 d . . . . .
O4 O 0.7089(10) 0.4016(12) 0.3161(4) 0.0228(17) Uani 1 1 d . . . . .
O5 O 0.4111(9) 0.9605(12) 0.3567(4) 0.0230(17) Uani 1 1 d . . . . .
O6 O 0.6230(8) 0.8326(11) 0.2628(4) 0.0115(13) Uani 1 1 d . . . . .
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'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 Te1 O2 97.8(3) . 3_666 ?
O1 Te1 O3 100.0(3) . . ?
O3 Te1 O2 91.7(3) . 3_666 ?
O4 Te2 Cd3 44.0(2) . . ?
O4 Te2 O6 88.1(3) . . ?
O5 Te2 Cd3 86.4(2) 2_645 . ?
O5 Te2 O4 95.2(3) 2_645 . ?
O5 Te2 O6 97.6(3) 2_645 . ?
O6 Te2 Cd3 46.88(19) . . ?
Cd2 Cd1 Cd3 62.103(18) . . ?
Br1 Cd1 Cd2 139.33(4) . . ?
Br1 Cd1 Cd3 114.56(4) . . ?
O2 Cd1 Cd2 42.30(16) . . ?
O2 Cd1 Cd3 42.74(16) . . ?
O2 Cd1 Br1 105.12(17) . . ?
O3 Cd1 Cd2 42.75(17) 3_676 . ?
O3 Cd1 Cd3 103.74(17) 3_676 . ?
O3 Cd1 Br1 128.42(18) 3_676 . ?
O3 Cd1 O2 80.3(2) 3_676 . ?
O3 Cd1 O6 135.7(2) 3_676 . ?
O4 Cd1 Cd2 112.0(2) 1_565 . ?
O4 Cd1 Cd3 129.7(2) 1_565 . ?
O4 Cd1 Br1 100.1(2) 1_565 . ?
O4 Cd1 O2 153.8(3) 1_565 . ?
O4 Cd1 O3 78.5(2) 1_565 3_676 ?
O4 Cd1 O6 97.0(2) 1_565 . ?
O6 Cd1 Cd2 104.03(17) . . ?
O6 Cd1 Cd3 46.54(16) . . ?
O6 Cd1 Br1 95.87(17) . . ?
O6 Cd1 O2 87.5(2) . . ?
Cd1 Cd2 Cd1 180.0 3_676 . ?
O2 Cd2 Cd1 137.36(15) 3_676 . ?
O2 Cd2 Cd1 42.64(15) 3_676 3_676 ?
O2 Cd2 Cd1 137.36(15) . 3_676 ?
O2 Cd2 Cd1 42.64(15) . . ?
O2 Cd2 O2 180.0 . 3_676 ?
O2 Cd2 O3 100.0(2) 3_676 3_676 ?
O2 Cd2 O3 80.0(2) 3_676 . ?
O2 Cd2 O3 80.0(2) . 3_676 ?
O2 Cd2 O3 100.0(2) . . ?
O3 Cd2 Cd1 42.09(15) . 3_676 ?
O3 Cd2 Cd1 137.91(15) . . ?
O3 Cd2 Cd1 42.09(15) 3_676 . ?
O3 Cd2 Cd1 137.91(15) 3_676 3_676 ?
O3 Cd2 O3 180.0 3_676 . ?
O5 Cd2 Cd1 120.5(2) 3_676 . ?
O5 Cd2 Cd1 59.5(2) 3_676 3_676 ?
O5 Cd2 Cd1 59.5(2) . . ?
O5 Cd2 Cd1 120.5(2) . 3_676 ?
O5 Cd2 O2 107.8(2) . 3_676 ?
O5 Cd2 O2 72.3(2) 3_676 3_676 ?
O5 Cd2 O2 107.7(2) 3_676 . ?
O5 Cd2 O2 72.3(2) . . ?
O5 Cd2 O3 83.9(3) 3_676 . ?
O5 Cd2 O3 83.9(3) . 3_676 ?
O5 Cd2 O3 96.1(3) 3_676 3_676 ?
O5 Cd2 O3 96.1(3) . . ?
O5 Cd2 O5 180.0(3) 3_676 . ?
Te2 Cd3 Cd1 64.24(2) . . ?
O1 Cd3 Te2 155.24(16) . . ?
O1 Cd3 Cd1 140.34(16) . . ?
O1 Cd3 O2 109.8(2) . . ?
O1 Cd3 O4 133.7(2) . . ?
O1 Cd3 O5 88.5(3) . . ?
O1 Cd3 O6 155.9(2) . . ?
O2 Cd3 Te2 92.17(16) . . ?
O2 Cd3 Cd1 42.14(15) . . ?
O2 Cd3 O4 87.1(2) . . ?
O2 Cd3 O6 82.6(2) . . ?
O4 Cd3 Te2 33.03(16) . . ?
O4 Cd3 Cd1 80.47(18) . . ?
O4 Cd3 O6 65.3(2) . . ?
O5 Cd3 Te2 110.03(19) . . ?
O5 Cd3 Cd1 58.7(2) . . ?
O5 Cd3 O2 70.9(3) . . ?
O5 Cd3 O4 137.6(3) . . ?
O5 Cd3 O6 76.0(2) . . ?
O6 Cd3 Te2 80.89(16) 2_645 . ?
O6 Cd3 Te2 34.10(14) . . ?
O6 Cd3 Cd1 140.06(16) 2_645 . ?
O6 Cd3 Cd1 42.09(15) . . ?
O6 Cd3 O1 75.1(2) 2_645 . ?
O6 Cd3 O2 165.7(2) 2_645 . ?
O6 Cd3 O4 80.3(3) 2_645 . ?
O6 Cd3 O5 123.2(3) 2_645 . ?
O6 Cd3 O6 97.97(13) 2_645 . ?
Te1 O1 Cd3 136.1(3) . . ?
Te1 O2 Cd1 130.8(3) 3_666 . ?
Te1 O2 Cd2 122.0(3) 3_666 . ?
Te1 O2 Cd3 108.0(3) 3_666 . ?
Cd1 O2 Cd3 95.1(2) . . ?
Cd2 O2 Cd1 95.1(2) . . ?
Cd2 O2 Cd3 99.0(3) . . ?
Te1 O3 Cd1 118.0(3) . 3_676 ?
Te1 O3 Cd2 136.5(3) . . ?
Cd1 O3 Cd2 95.2(2) 3_676 . ?
Te2 O4 Cd1 149.4(4) . 1_545 ?
Te2 O4 Cd3 103.0(3) . . ?
Cd1 O4 Cd3 105.0(3) 1_545 . ?
Te2 O5 Cd2 136.7(4) 2_655 . ?
Te2 O5 Cd3 120.1(4) 2_655 . ?
Cd2 O5 Cd3 99.5(3) . . ?
Te2 O6 Cd1 117.9(3) . . ?
Te2 O6 Cd3 99.0(3) . . ?
Te2 O6 Cd3 114.4(3) . 2_655 ?
Cd1 O6 Cd3 91.4(2) . . ?
Cd3 O6 Cd1 108.0(3) 2_655 . ?
Cd3 O6 Cd3 124.8(3) 2_655 . ?
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
Te1 O1 1.826(7) . ?
Te1 O2 1.896(7) 3_666 ?
Te1 O3 1.876(7) . ?
Te2 Cd3 3.3494(10) . ?
Te2 O4 1.874(7) . ?
Te2 O5 1.865(7) 2_645 ?
Te2 O6 1.901(6) . ?
Cd1 Cd2 3.3770(8) . ?
Cd1 Cd3 3.4093(11) . ?
Cd1 Br1 2.6184(15) . ?
Cd1 O2 2.297(6) . ?
Cd1 O3 2.273(6) 3_676 ?
Cd1 O4 2.194(7) 1_565 ?
Cd1 O6 2.286(6) . ?
Cd2 O2 2.282(6) 3_676 ?
Cd2 O2 2.282(6) . ?
Cd2 O3 2.302(7) . ?
Cd2 O3 2.302(7) 3_676 ?
Cd2 O5 2.276(7) 3_676 ?
Cd2 O5 2.277(7) . ?
Cd3 O1 2.306(7) . ?
Cd3 O2 2.323(6) . ?
Cd3 O4 2.386(8) . ?
Cd3 O5 2.310(7) . ?
Cd3 O6 2.475(6) . ?
Cd3 O6 2.256(6) 2_645 ?
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
Cd3 Te2 O4 Cd1 156.1(11) . . . 1_545 ?
O1 Te1 O3 Cd1 156.8(4) . . . 3_676 ?
O1 Te1 O3 Cd2 21.8(5) . . . . ?
O2 Te1 O1 Cd3 -87.5(6) 3_666 . . . ?
O2 Te1 O3 Cd1 -105.0(4) 3_666 . . 3_676 ?
O2 Te1 O3 Cd2 120.0(5) 3_666 . . . ?
O3 Te1 O1 Cd3 5.6(6) . . . . ?
O5 Te2 O4 Cd1 76.8(9) 2_645 . . 1_545 ?
O5 Te2 O4 Cd3 -79.3(3) 2_645 . . . ?
O6 Te2 O4 Cd1 174.3(9) . . . 1_545 ?
O6 Te2 O4 Cd3 18.2(3) . . . . ?
