Direct observation of charge transfer between molecular heterojunctions based on inorganic semiconductor clusters
Xue, Chaozhuang; Fan, Xing; Zhang, Jiaxu; Hu, Dandan; Wang, Xiao-Li; Wang, Xiang; Zhou, Rui; Lin, Haiping; Li, Youyong; Li, Dong-Sheng; Wei, Xiao; Zheng, Daoyuan; Yang, Yang; Han, Keli; Wu, Tao; Chemical Science 11 (2020) 4085–4096; doi:10.1039/D0SC00458H

data_1557644
_publ_section_title
;
 Direct observation of charge transfer between molecular heterojunctions
 based on inorganic semiconductor clusters
;
_journal_issue                   16
_journal_name_full               'Chemical Science'
_journal_page_first              4085
_journal_page_last               4096
_journal_paper_doi               10.1039/D0SC00458H
_journal_volume                  11
_journal_year                    2020
_chemical_formula_moiety         'C112 H192 In26 Mn4 N32 S51'
_chemical_formula_sum            'C112 H192 In26 Mn4 N32 S51'
_chemical_formula_weight         6827.10
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_Hall           '-I 4ad'
_space_group_name_H-M_alt        'I 41/a :2'
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-11-26 deposited with the CCDC.	2020-03-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.436(4)
_cell_length_b                   22.436(4)
_cell_length_c                   38.165(8)
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_cell_measurement_temperature    296(2)
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_cell_measurement_theta_min      2.59
_cell_volume                     19211(6)
_computing_cell_refinement       'Bruker SAINT'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0868
_diffrn_reflns_av_unetI/netI     0.1073
_diffrn_reflns_Laue_measured_fraction_full 0.982
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_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
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_diffrn_reflns_theta_max         17.248
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_exptl_absorpt_coefficient_mu    3.907
_exptl_absorpt_correction_T_max  0.7441
_exptl_absorpt_correction_T_min  0.6194
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
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_refine_ls_R_factor_gt           0.0514
_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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1645
_refine_ls_wR_factor_ref         0.2018
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1698
_reflns_number_total             2879
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sc00458h2.cif
_cod_data_source_block           T3T4MnInS
_cod_depositor_comments
;Adding full bibliography for 1557644--1557645.cif.

 Adding full bibliography for 1557644--1557645.cif.
;
_cod_original_cell_volume        19211(8)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               1557644
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_shelx_res_checksum              96619
_shelx_fab_checksum              66130