Peripheral halogenation engineering controls molecular stacking to enable highly efficient organic solar cells
Zou, Yalu; Chen, Hongbin; Bi, Xingqi; Xu, Xiaoyun; Wang, Hebin; Lin, Menglu; Ma, Zaifei; Zhang, Mingtao; Li, Chenxi; Wan, Xiangjian; Long, Guankui; Zhaoyang, Yao; Chen, Yongsheng; Energy & Environmental Science 15 (2022) 3519–3533; doi:10.1039/D2EE01340A

data_1567343
_publ_section_title
;
 Peripheral halogenation engineering controls molecular stacking to enable
 highly efficient organic solar cells
;
_journal_issue                   8
_journal_name_full               'Energy &amp; Environmental Science'
_journal_page_first              3519
_journal_page_last               3533
_journal_paper_doi               10.1039/D2EE01340A
_journal_volume                  15
_journal_year                    2022
_chemical_formula_sum            'C104 H120 F6 N8 O2 S4'
_chemical_formula_weight         1756.31
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_space_group_name_Hall           '-P 2ybc'
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_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/1
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_cell_angle_beta                 98.290(12)
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_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      50.888
_cell_measurement_theta_min      2.426
_cell_volume                     19394(8)
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON II'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
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_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
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_diffrn_reflns_limit_h_min       -20
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_diffrn_reflns_limit_k_min       -68
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_diffrn_reflns_theta_max         51.249
_diffrn_reflns_theta_min         2.255
_exptl_absorpt_coefficient_mu    0.922
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_description       block
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_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.933
_refine_diff_density_min         -0.752
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_refine_ls_extinction_coef       0.000098(14)
_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   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0400P)^2^+220.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3973
_refine_ls_wR_factor_ref         0.4267
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12958
_reflns_number_total             31826
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ee01340a2.cif
_cod_data_source_block           220217li_lidz161479_tj_redo_0m_sq
_cod_depositor_comments
'Adding full bibliography for 1567342--1567344.cif.'
_cod_original_cell_volume        19394(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1567343
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