Head-to-Head Linkage Containing Dialkoxybithiophene-Based Polymeric Semiconductors for Polymer Solar Cells with Large Open-Circuit Voltages
Huang, Jun; Tang, Yumin; Gao, Ke; Liu, Feng; Guo, Han; Russell, Thomas P.; Yang, Tingbin; Liang, Yongye; Cheng, Xing; Guo, Xugang; Macromolecules  (2016) –; doi:10.1021/acs.macromol.6b02275

data_1544927
_publ_section_title
;
 Head-to-Head Linkage Containing Dialkoxybithiophene-Based Polymeric
 Semiconductors for Polymer Solar Cells with Large Open-Circuit Voltages
;
_journal_name_full               Macromolecules
_journal_paper_doi               10.1021/acs.macromol.6b02275
_journal_year                    2016
_chemical_formula_sum            'C H N O S'
_chemical_formula_weight         75.09
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_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_creation_method           SHELXL-97
_cell_angle_alpha                94.28(3)
_cell_angle_beta                 95.46(6)
_cell_angle_gamma                90.17(4)
_cell_formula_units_Z            8
_cell_length_a                   4.037(5)
_cell_length_b                   10.599(8)
_cell_length_c                   14.452(14)
_cell_measurement_temperature    566(2)
_cell_volume                     613.8(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      566(2)
_diffrn_measured_fraction_theta_full 0.928
_diffrn_measured_fraction_theta_max 0.928
_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  0.1615
_diffrn_reflns_av_sigmaI/netI    0.0796
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7152
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.42
_exptl_absorpt_coefficient_mu    0.777
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             304
_refine_diff_density_max         1.638
_refine_diff_density_min         -1.058
_refine_diff_density_rms         0.191
_refine_ls_extinction_coef       14(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.788
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         2089
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.788
_refine_ls_R_factor_all          0.2471
_refine_ls_R_factor_gt           0.2258
_refine_ls_shift/su_max          0.142
_refine_ls_shift/su_mean         0.038
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.5000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.6851
_refine_ls_wR_factor_ref         0.7212
_reflns_number_gt                1641
_reflns_number_total             2089
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ma6b02275_si_002.cif
_cod_data_source_block           a
_cod_database_code               1544927