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_7719285
_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         'Cd5 Cl2 O12 Te4'
_chemical_formula_sum            'Cd5 Cl2 O12 Te4'
_chemical_formula_weight         1335.30
_chemical_name_systematic        CdTeOCl
_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                 108.746(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.9729(6)
_cell_length_b                   5.6425(3)
_cell_length_c                   16.5123(8)
_cell_measurement_reflns_used    2860
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      27.424
_cell_measurement_theta_min      2.397
_cell_volume                     791.66(8)
_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  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       11
_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            5658
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         2.397
_exptl_absorpt_coefficient_mu    14.220
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4958
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1081 before and 0.0516 after correction.
The Ratio of minimum to maximum transmission is 0.6650.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'metallic light colourless'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    5.602
_exptl_crystal_description       block
_exptl_crystal_F_000             1156
_exptl_crystal_preparation       na
_exptl_crystal_recrystallization_method na
_exptl_crystal_size_max          0.182
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.091
_refine_diff_density_max         1.260
_refine_diff_density_min         -1.331
_refine_diff_density_rms         0.328
_refine_ls_extinction_coef       0.0123(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     107
_refine_ls_number_reflns         1797
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.142
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0244
_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/[\s^2^(Fo^2^)+(0.0112P)^2^+0.6244P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0505
_refine_ls_wR_factor_ref         0.0525
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1595
_reflns_number_total             1797
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01473e2.cif
_cod_data_source_block           168_sx
_cod_depositor_comments
'Adding full bibliography for 7719285--7719287.cif.'
_cod_database_code               7719285
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.986
_shelx_estimated_absorpt_t_min   0.871
_olex2_refinement_description
;
1. Others
 Fixed X: Cd2(0.5)
 Fixed Y: Cd2(1)
 Fixed Z: Cd2(0.5)
;
_olex2_submission_special_instructions 'No special instructions were received'