Ba<sub>14</sub>Si<sub>4</sub>Sb<sub>8</sub>Te<sub>32</sub>(Te<sub>3</sub>): hypervalent Te in a new structure type with low thermal conductivity.
Jana, Subhendu; Yadav, Sweta; Swati, ?; Niranjan, Manish K.; Prakash, Jai; Dalton transactions (Cambridge, England : 2003)  (2023) –; doi:10.1039/d3dt01532g

data_7713229
_publ_section_title
;
 Ba<sub>14</sub>Si<sub>4</sub>Sb<sub>8</sub>Te<sub>32</sub>(Te<sub>3</sub>):
 hypervalent Te in a new structure type with low thermal conductivity.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d3dt01532g
_journal_year                    2023
_chemical_formula_sum            'Ba14 Sb8 Si4 Te35'
_chemical_formula_weight         7475.12
_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'
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2023-06-11 deposited with the CCDC.	2023-06-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.699(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   24.220(2)
_cell_length_b                   13.3920(16)
_cell_length_c                   13.6129(14)
_cell_measurement_reflns_used    9539
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      30.45
_cell_measurement_theta_min      2.55
_cell_volume                     4375.6(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0700
_diffrn_reflns_av_unetI/netI     0.0468
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            64953
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.281
_diffrn_reflns_theta_min         2.143
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    20.107
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.4023
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.674
_exptl_crystal_description       block
_exptl_crystal_F_000             6136
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         4.828
_refine_diff_density_min         -4.319
_refine_diff_density_rms         0.311
_refine_ls_extinction_coef       0.000013(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/1 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     287
_refine_ls_number_reflns         10838
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0348
_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^)+(0.0255P)^2^+45.6683P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0743
_refine_ls_wR_factor_ref         0.0783
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8302
_reflns_number_total             10838
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt01532g2.cif
_cod_data_source_block           BaSiSbTe
_cod_original_cell_volume        4375.7(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7713229
_shelx_shelxl_version_number     2019/1
_exptl_absorpt_special_details   SADABS-2016/2
_shelx_res_checksum              84921