Design of a Highly Crystalline Low-Band Gap Fused-Ring Electron Acceptor for High-Efficiency Solar Cells with Low Energy Loss
Shi, Xueliang; Zuo, Lijian; Jo, Sae Byeok; Gao, Ke; Lin, Francis; Liu, Feng; Jen, Alex K.-Y.; Chemistry of Materials 29 (2017) 8369–; doi:10.1021/acs.chemmater.7b02853

data_4002850
_publ_section_title
;
 Design of a Highly Crystalline Low-Band Gap Fused-Ring Electron Acceptor
 for High-Efficiency Solar Cells with Low Energy Loss
;
_journal_issue                   19
_journal_name_full               'Chemistry of Materials'
_journal_page_first              8369
_journal_paper_doi               10.1021/acs.chemmater.7b02853
_journal_volume                  29
_journal_year                    2017
_chemical_formula_moiety         '2(C90 H80 N4 O2 S4), C7 H8, 2(C H4 O)'
_chemical_formula_sum            'C189 H176 N8 O6 S8'
_chemical_formula_weight         2911.86
_chemical_name_common            4tic
_chemical_name_systematic
;
 4tic
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2017-03-31T13:07:05-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                104.668(16)
_cell_angle_beta                 109.998(17)
_cell_angle_gamma                96.169(14)
_cell_formula_units_Z            1
_cell_length_a                   13.969(7)
_cell_length_b                   17.144(9)
_cell_length_c                   17.970(10)
_cell_measurement_reflns_used    19319
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      3
_cell_volume                     3822(4)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.748
_diffrn_measured_fraction_theta_max 0.748
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1282
_diffrn_reflns_av_unetI/netI     0.4052
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19319
_diffrn_reflns_theta_full        25.6
_diffrn_reflns_theta_max         25.6
_diffrn_reflns_theta_min         1.48
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.18
_exptl_absorpt_correction_T_max  0.9946
_exptl_absorpt_correction_T_min  0.9614
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1542
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.482
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1019
_refine_ls_number_reflns         10750
_refine_ls_number_restraints     1540
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.4023
_refine_ls_R_factor_gt           0.1422
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2626
_refine_ls_wR_factor_ref         0.3592
_reflns_number_gt                2532
_reflns_number_total             10750
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            cm7b02853_si_002.cif
_cod_data_source_block           4tic_0m
_cod_depositor_comments          'Adding full bibliography for 4002850.cif.'
_cod_original_cell_volume        3822(3)
_cod_database_code               4002850