Synthesis and characterization of 1,3,4,6-tetraarylpyrrolo[3,2-b]-pyrrole-2,5-dione (isoDPP)-based donor–acceptor polymers with low band gap
Zhang, Haichang; Welterlich, Irina; Neudörfl, Jörg-Martin; Tieke, Bernd; Yang, Chao; Chen, Xuegang; Yang, Wenjun; Polymer Chemistry 4 (2013) 4682–; doi:10.1039/c3py00570d

data_1514895
_publ_section_title
;
 Synthesis and characterization of
 1,3,4,6-tetraarylpyrrolo[3,2-b]-pyrrole-2,5-dione (isoDPP)-based
 donor--acceptor polymers with low band gap
;
_journal_issue                   17
_journal_name_full               'Polymer Chemistry'
_journal_page_first              4682
_journal_paper_doi               10.1039/c3py00570d
_journal_volume                  4
_journal_year                    2013
_chemical_formula_moiety         'C38 H38 Br2 N2 O2 S2'
_chemical_formula_sum            'C38 H38 Br2 N2 O2 S2'
_chemical_formula_weight         778.64
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.413(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.397(2)
_cell_length_b                   8.5233(10)
_cell_length_c                   11.0281(7)
_cell_measurement_reflns_used    8996
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.00
_cell_measurement_theta_min      1.11
_cell_volume                     1729.2(3)
_computing_cell_refinement       'Nonius DENZO (Otwinowski, Minor 1997)'
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        'Nonius DENZO (Otwinowski, Minor 1997)'
_computing_molecular_graphics    'SCHAKAL99 (E. Keller 1999)'
_computing_publication_material  'PLATON (A. L. Spek 1980-2004)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       Phi/Omega-Scans
_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  0.0723
_diffrn_reflns_av_sigmaI/netI    0.1288
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8996
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.11
_exptl_absorpt_coefficient_mu    2.502
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             796
_exptl_crystal_size_max          .2
_exptl_crystal_size_mid          .1
_exptl_crystal_size_min          .03
_refine_diff_density_max         0.880
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         3757
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.973
_refine_ls_R_factor_all          0.1138
_refine_ls_R_factor_gt           0.0450
_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^)+(0.0493P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0871
_refine_ls_wR_factor_ref         0.1223
_reflns_number_gt                2082
_reflns_number_total             3757
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3py00570d.txt
_cod_data_source_block           iwel53
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               1514895