Cd<sub>5</sub>Te<sub>4</sub>O<sub>12</sub>X<sub>2</sub> (X = Cl, Br, I): a new oxyhalide family with [CdO<sub>4</sub>X] mixed anionic units and adjustable optical properties.
Iqbal, Maqsood; Zhou, Jiazheng; Wang, Hongshan; Lu, Juanjuan; Pan, Shilie; Li, Junjie; Dalton transactions (Cambridge, England : 2003) 54 (2025) 14407–14414; doi:10.1039/d5dt01473e

data_7719286
_publ_section_title
;
 Cd<sub>5</sub>Te<sub>4</sub>O<sub>12</sub>X<sub>2</sub> (X = Cl, Br, I):
 a new oxyhalide family with [CdO<sub>4</sub>X] mixed anionic units and
 adjustable optical properties.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14407
_journal_page_last               14414
_journal_paper_doi               10.1039/d5dt01473e
_journal_volume                  54
_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       '\f and \w 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 \l/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/[\s^2^(Fo^2^)+(0.0219P)^2^+3.8204P] where P=(Fo^2^+2Fc^2^)/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 > 2\s(I)'
_cod_data_source_file            d5dt01473e2.cif
_cod_data_source_block           mo_miqbal202601260010_0m
_cod_depositor_comments
'Adding full bibliography for 7719285--7719287.cif.'
_cod_database_code               7719286
_shelx_shelxl_version_number     2019/1
_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'