Catalyst-free one-step synthesis of ortho-tetraaryl perylene diimides for efficient OPV non-fullerene acceptors
Li, Xiangchun; Wang, Hengbin; Schneider, Julia A.; Wei, Zitang; Lai, Wen-Yong; Huang, Wei; Wudl, Fred; Zheng, Yonghao; Journal of Materials Chemistry C 5 (2017) 2781–; doi:10.1039/C7TC00263G

data_7236706
_publ_section_title
;
 Catalyst-free one-step synthesis of ortho-tetraaryl perylene diimides for
 efficient OPV non-fullerene acceptors
;
_journal_issue                   11
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              2781
_journal_paper_doi               10.1039/C7TC00263G
_journal_volume                  5
_journal_year                    2017
_chemical_formula_sum            'C83 H96 Cl2 N2 O4'
_chemical_formula_weight         1256.51
_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
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-09-13 deposited with the CCDC.
2017-02-15 downloaded from the CCDC.
;
_cell_angle_alpha                91.262(13)
_cell_angle_beta                 104.023(12)
_cell_angle_gamma                104.588(10)
_cell_formula_units_Z            2
_cell_length_a                   12.158(6)
_cell_length_b                   14.546(7)
_cell_length_c                   20.965(10)
_cell_measurement_reflns_used    448
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      18.7
_cell_measurement_theta_min      1.5
_cell_volume                     3468(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.945
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device_type  'BruKer Kappa Apex II'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1082
_diffrn_reflns_av_unetI/netI     0.3269
_diffrn_reflns_Laue_measured_fraction_full 0.945
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17076
_diffrn_reflns_point_group_measured_fraction_full 0.945
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_theta_full        24.674
_diffrn_reflns_theta_max         24.674
_diffrn_reflns_theta_min         1.005
_exptl_absorpt_coefficient_mu    0.146
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.5457
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_description       needle
_exptl_crystal_F_000             1348
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.438
_refine_diff_density_min         -0.869
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       0.018(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     837
_refine_ls_number_reflns         11121
_refine_ls_number_restraints     85
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.3513
_refine_ls_R_factor_gt           0.1430
_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^)+(0.2000P)^2^+0.5831P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3379
_refine_ls_wR_factor_ref         0.4471
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3285
_reflns_number_total             11121
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7tc00263g2.cif
_cod_data_source_block           07282016_0m_a
_cod_database_code               7236706
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.957
_shelx_estimated_absorpt_t_max   0.993
_shelx_res_checksum              94376
_shelx_hkl_checksum              26997