A Thioxanthenothioxanthene-based Hole Transporter with 2D Molecular Stacking for Efficient and Thermostable Perovskite Solar Cells
Zheng, Aibin; Ren, Ming; Zhang, Yuyan; Cai, Yaohang; Zhang, Jing; Yuan, Yi; Lei, Ming; Wang, Peng; ACS Materials Letters  (2020) 691–698; doi:10.1021/acsmaterialslett.0c00134

data_4517724
_publ_section_title
;
 A Thioxanthenothioxanthene-based Hole Transporter with 2D Molecular
 Stacking for Efficient and Thermostable Perovskite Solar Cells
;
_journal_name_full               'ACS Materials Letters'
_journal_page_first              691
_journal_page_last               698
_journal_paper_doi               10.1021/acsmaterialslett.0c00134
_journal_year                    2020
_chemical_formula_moiety         'C48 H36 N2 O4 S2'
_chemical_formula_sum            'C48 H36 N2 O4 S2'
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_atom_sites_solution_hydrogens   geom
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_cell_measurement_theta_min      3.54
_cell_volume                     1871.7(3)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
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_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_Laue_measured_fraction_full 0.976
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_diffrn_reflns_theta_max         68.319
_diffrn_reflns_theta_min         3.536
_exptl_absorpt_coefficient_mu    1.693
_exptl_crystal_colour            red
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_exptl_crystal_description       block
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_refine_ls_extinction_method     none
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_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^)+(0.1572P)^2^+1.5554P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2182
_refine_ls_wR_factor_ref         0.2729
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2461
_reflns_number_total             3346
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            tz0c00134_si_003.cif
_cod_data_source_block           ta_a
_cod_depositor_comments
'Adding full bibliography for 4517724--4517725.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4517724
_shelx_shelxl_version_number     2016/6
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_shelx_estimated_absorpt_t_max   0.728
_shelx_res_checksum              50942
_shelx_hkl_checksum              12893