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_1567342
_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 Cl6 N8 O2 S4'
_chemical_formula_weight         1855.01
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method
;
FinalCif V88 by Daniel Kratzert, Freiburg 2021,
https://github.com/dkratzert/FinalCif
;
_cell_angle_alpha                95.374(6)
_cell_angle_beta                 102.990(7)
_cell_angle_gamma                104.699(6)
_cell_formula_units_Z            2
_cell_length_a                   15.4157(17)
_cell_length_b                   17.5066(17)
_cell_length_c                   19.617(2)
_cell_measurement_reflns_used    4613
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      51.0905
_cell_measurement_theta_min      2.6685
_cell_volume                     4925.7(9)
_computing_cell_refinement       'SAINT V8.40C'
_computing_data_collection       'Bruker BIS V6.2.14/2020-04-30'
_computing_data_reduction        'SAINT V8.40C'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker D8 VENTURE Metaljet PHOTON II'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.1432
_diffrn_reflns_av_unetI/netI     0.1651
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            50060
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        51.690
_diffrn_reflns_theta_max         51.690
_diffrn_reflns_theta_min         2.037
_diffrn_source_current           2.86
_diffrn_source_voltage           69.71
_exptl_absorpt_coefficient_mu    1.844
_exptl_absorpt_correction_T_max  0.7501
_exptl_absorpt_correction_T_min  0.5127
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction:
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48
(2015) 3-10
;
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_description       block
_exptl_crystal_F_000             1964
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.100
_refine_diff_density_min         -0.788
_refine_diff_density_rms         0.154
_refine_ls_extinction_coef       0.0026(3)
_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   1.346
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1193
_refine_ls_number_reflns         16305
_refine_ls_number_restraints     1042
_refine_ls_restrained_S_all      1.438
_refine_ls_R_factor_all          0.2840
_refine_ls_R_factor_gt           0.1337
_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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2936
_refine_ls_wR_factor_ref         0.3449
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5186
_reflns_number_total             16305
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ee01340a4.cif
_cod_data_source_block           LIDZ4047_0m
_cod_depositor_comments
'Adding full bibliography for 1567342--1567344.cif.'
_cod_original_cell_volume        4925.8(9)
_cod_database_code               1567342
_shelx_shelxl_version_number     2019/1
_shelx_estimated_absorpt_t_min   0.709
_shelx_estimated_absorpt_t_max   0.837
_shelx_res_checksum              6037
_shelx_hkl_checksum              4318