Synthesis, structure and characterizations of Cd2TeO3Cl2 with unprecedented [Cd2O6Cl4] octahedral dimers
Wang, Linan; Bai, Chen; Kong, Yingying; Iqbal, Maqsood; Chu, Yu; Li, Junjie; Dalton Transactions  (2023) –; doi:10.1039/D3DT02515B

data_7714179
_publ_section_title
;
 Synthesis, structure and characterizations of Cd2TeO3Cl2 with
 unprecedented [Cd2O6Cl4] octahedral dimers
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02515B
_journal_year                    2023
_chemical_formula_moiety         'Cd2 Cl2 O3 Te'
_chemical_formula_sum            'Cd2 Cl2 O3 Te'
_chemical_formula_weight         471.30
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_primary     dual
_audit_creation_date             2021-04-21
_audit_creation_method
; 
Olex2 1.3 
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272) 
;
_audit_update_record
;
2021-09-26 deposited with the CCDC.	2023-10-05 downloaded from the CCDC.
;
_cell_angle_alpha                68.0700(10)
_cell_angle_beta                 68.5940(10)
_cell_angle_gamma                82.6600(10)
_cell_formula_units_Z            2
_cell_length_a                   6.4234(2)
_cell_length_b                   6.5461(2)
_cell_length_c                   7.9973(2)
_cell_measurement_reflns_used    9875
_cell_measurement_temperature    300.0
_cell_measurement_theta_max      28.37
_cell_measurement_theta_min      2.93
_cell_volume                     290.407(15)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker APEX2'
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      300.0
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.990
_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  0.0478
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            13451
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.369
_diffrn_reflns_theta_min         2.925
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    13.067
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.2362
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
; 
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.0880 before and 0.0572 after correction. 
The Ratio of minimum to maximum transmission is 0.3167. 
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    5.390
_exptl_crystal_description       block
_exptl_crystal_F_000             412
_exptl_crystal_size_max          0.194
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.087
_refine_diff_density_max         0.763
_refine_diff_density_min         -0.991
_refine_diff_density_rms         0.232
_refine_ls_extinction_coef       0.0195(6)
_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   1.252
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     74
_refine_ls_number_reflns         1436
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.252
_refine_ls_R_factor_all          0.0157
_refine_ls_R_factor_gt           0.0139
_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^)+0.0978P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0321
_refine_ls_wR_factor_ref         0.0324
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1377
_reflns_number_total             1436
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt02515b2.cif
_cod_data_source_block           1
_cod_database_code               7714179
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.396
_shelx_estimated_absorpt_t_min   0.186
_olex2_refinement_description    ' '
_shelx_res_checksum              47377
_olex2_submission_special_instructions 'No special instructions were received'