High-efficiency organic solar cells from low-cost pentacyclic fused-ring electron acceptors via crystal engineering
Wei, Wenkui; Yuan, Xiyue; Zhong, Jianbin; Wang, Zhiqiang; Zhou, Xia; Zhao, Feixiang; Feng, Dinglong; Zhang, Yue; Chen, Weidi; Yang, Mingqun; Zhang, Wei; Ma, Zaifei; Tang, Zheng; Lu, Xinhui; Huang, Fei; Cao, Yong; Duan, Chunhui; Energy & Environmental Science 17 (2024) 6627–6639; doi:10.1039/D4EE02296C

data_1572790
_publ_section_title
;
 High-efficiency organic solar cells from low-cost pentacyclic fused-ring
 electron acceptors via crystal engineering
;
_journal_issue                   18
_journal_name_full               'Energy &amp; Environmental Science'
_journal_page_first              6627
_journal_page_last               6639
_journal_paper_doi               10.1039/D4EE02296C
_journal_volume                  17
_journal_year                    2024
_chemical_formula_sum            'C73.67 H61.33 Cl2.67 N7.67 O3.33 S3.33'
_chemical_formula_weight         1308.70
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2024-05-26 deposited with the CCDC.	2024-08-12 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.0190(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   20.0971(2)
_cell_length_b                   24.3131(2)
_cell_length_c                   56.2506(5)
_cell_measurement_reflns_used    51254
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      73.2200
_cell_measurement_theta_min      2.8350
_cell_volume                     27485.3(4)
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_sigmaI/netI    0.0263
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       65
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            149382
_diffrn_reflns_theta_full        74.17
_diffrn_reflns_theta_max         74.17
_diffrn_reflns_theta_min         2.85
_exptl_absorpt_coefficient_mu    1.843
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82189
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    0.949
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             8188
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.268
_refine_diff_density_min         -0.862
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.482
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1246
_refine_ls_number_reflns         26978
_refine_ls_number_restraints     127
_refine_ls_restrained_S_all      1.501
_refine_ls_R_factor_all          0.1299
_refine_ls_R_factor_gt           0.1067
_refine_ls_shift/su_max          0.045
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3237
_refine_ls_wR_factor_ref         0.3578
_reflns_number_gt                19629
_reflns_number_total             26978
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d4ee02296c2.cif
_cod_data_source_block           wwk1
_cod_database_code               1572790