Dithienylbenzodipyrrolidone: New Acceptor for Donor‒Acceptor Low Band Gap Polymers
Cui, Weibin; Wudl, Fred; Macromolecules 46 (2013) 7232–; doi:10.1021/ma400008h

data_1512265
_publ_section_title
;
 Dithienylbenzodipyrrolidone: New Acceptor for Donor--Acceptor Low Band
 Gap Polymers
;
_journal_issue                   18
_journal_name_full               Macromolecules
_journal_page_first              7232
_journal_paper_doi               10.1021/ma400008h
_journal_volume                  46
_journal_year                    2013
_chemical_formula_sum            'C30 H34 N2 O2 S2'
_chemical_formula_weight         518.71
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_creation_method           SHELXL-97
_cell_angle_alpha                71.786(7)
_cell_angle_beta                 84.056(7)
_cell_angle_gamma                73.638(7)
_cell_formula_units_Z            1
_cell_length_a                   5.5147(11)
_cell_length_b                   9.2059(19)
_cell_length_c                   14.389(3)
_cell_measurement_temperature    100(2)
_cell_volume                     665.7(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       'Omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_sigmaI/netI    0.0432
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5817
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.41
_exptl_absorpt_coefficient_mu    0.230
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.608
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            dark-pink
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             276
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.081
_refine_diff_density_min         -0.494
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.670
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         3290
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.694
_refine_ls_R_factor_all          0.0995
_refine_ls_R_factor_gt           0.0781
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+0.4088P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2015
_refine_ls_wR_factor_ref         0.2090
_reflns_number_gt                2494
_reflns_number_total             3290
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ma400008h_si_002.cif
_cod_data_source_block           w07082011_0m
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1512265