A novel bifunctional thioarsenate based on unprecedented molecular [Cd4As8S16(S2)2]8− cluster anions
Chen , Xin; Zhou, Shenghua; Zhang, Chao; Lin, Hua; Liu, Yi; Chemical Communications  (2023) –; doi:10.1039/D3CC03538G

data_7132132
_publ_section_title
;
 A novel bifunctional thioarsenate based on unprecedented molecular
 [Cd4As8S16(S2)2]8&#x2212; cluster anions
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D3CC03538G
_journal_year                    2023
_chemical_formula_sum            'As Cd Cs2 Se5'
_chemical_formula_weight         847.94
_space_group_crystal_system      tetragonal
_space_group_IT_number           86
_space_group_name_Hall           '-P 4bc'
_space_group_name_H-M_alt        'P 42/n :2'
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-10-26 deposited with the CCDC.	2023-09-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.9368(6)
_cell_length_b                   17.9368(6)
_cell_length_c                   7.5125(4)
_cell_measurement_reflns_used    9970
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      27.12
_cell_measurement_theta_min      2.94
_cell_volume                     2416.99(17)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      170(2)
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            22214
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.994
_diffrn_reflns_theta_max         24.994
_diffrn_reflns_theta_min         2.271
_exptl_absorpt_coefficient_mu    25.456
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59882
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    4.660
_exptl_crystal_description       block
_exptl_crystal_F_000             2888
_exptl_crystal_size_max          0.492
_exptl_crystal_size_mid          0.078
_exptl_crystal_size_min          0.061
_refine_diff_density_max         1.711
_refine_diff_density_min         -1.350
_refine_diff_density_rms         0.315
_refine_ls_extinction_coef       0.00005(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     83
_refine_ls_number_reflns         2119
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0433
_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^)+204.1278P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1087
_refine_ls_wR_factor_ref         0.1092
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2049
_reflns_number_total             2119
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cc03538g2.cif
_cod_data_source_block           Cs2CdAsSe5
_cod_original_cell_volume        2417.0(2)
_cod_original_sg_symbol_H-M      'P 42/n'
_cod_database_code               7132132
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              82031
_shelx_hkl_checksum              77987