Dispersible Supertetrahedral Chalcogenide T3 Clusters: Photocatalytic Activity and Photogenerated Carrier Dynamics
Yin, Haiyan; Liu, Yifan; Ablez, Abdusalam; Wang, Yanqi; Hu, Qianqian; Huang, Xiaoying; Catalysts 13 (2023) 1160–; doi:10.3390/catal13081160

data_1569623
_publ_section_title
;
 Dispersible Supertetrahedral Chalcogenide T3 Clusters: Photocatalytic
 Activity and Photogenerated Carrier Dynamics
;
_journal_issue                   8
_journal_name_full               Catalysts
_journal_page_first              1160
_journal_paper_doi               10.3390/catal13081160
_journal_volume                  13
_journal_year                    2023
_chemical_formula_sum            'C70 H126 Cl4 In10 N20 S16'
_chemical_formula_weight         3050.86
_space_group_crystal_system      cubic
_space_group_IT_number           227
_space_group_name_Hall           '-F 4vw 2vw 3'
_space_group_name_H-M_alt        'F d -3 m :2'
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            136
_cell_length_a                   74.590(5)
_cell_length_b                   74.590(5)
_cell_length_c                   74.590(5)
_cell_measurement_reflns_used    182922
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      2.18
_cell_volume                     414994(5)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  '\w scans'
_diffrn_measurement_method       'Bruker P4'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1074
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       84
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       54
_diffrn_reflns_limit_k_min       -85
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -88
_diffrn_reflns_number            182434
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         2.184
_exptl_absorpt_coefficient_mu    2.255
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_description       bulk
_exptl_crystal_F_000             204000
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.343
_refine_diff_density_min         -0.723
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         16344
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.1199
_refine_ls_R_factor_gt           0.0583
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0900P)^2^+4.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1671
_refine_ls_wR_factor_ref         0.2015
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6005
_reflns_number_total             16344
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            In-S-20230628.cif
_cod_data_source_block           x_sq
_cod_original_cell_volume        414991(87)
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_database_code               1569623
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.603
_shelx_estimated_absorpt_t_max   0.661
_shelx_res_checksum              93852
_shelx_hkl_checksum              65633
_shelx_fab_checksum              76273