Donor–acceptor conjugated polymers based on two-dimensional thiophene derivatives for bulk heterojunction solar cells
Dong, Xin; Tian, Hongkun; Xie, Zhiyuan; Geng, Yanhou; Wang, Fosong; Polym. Chem. 8 (2017) 421–; doi:10.1039/C6PY01767C

data_1544592
_publ_section_title
;
 Donor--acceptor conjugated polymers based on two-dimensional thiophene
 derivatives for bulk heterojunction solar cells
;
_journal_issue                   2
_journal_name_full               'Polym. Chem.'
_journal_page_first              421
_journal_paper_doi               10.1039/C6PY01767C
_journal_volume                  8
_journal_year                    2017
_chemical_formula_moiety         'C30 H36 S4'
_chemical_formula_sum            'C30 H36 S4'
_chemical_formula_weight         524.83
_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
_audit_update_record
;
2016-09-18 deposited with the CCDC.
2016-11-16 downloaded from the CCDC.
;
_cell_angle_alpha                81.785(2)
_cell_angle_beta                 73.648(2)
_cell_angle_gamma                66.336(2)
_cell_formula_units_Z            1
_cell_length_a                   9.0286(14)
_cell_length_b                   9.0591(15)
_cell_length_c                   9.4956(15)
_cell_measurement_reflns_used    2841
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.9926
_cell_measurement_theta_min      2.2365
_cell_volume                     682.18(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w 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  0.0259
_diffrn_reflns_av_sigmaI/netI    0.0363
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3528
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    0.366
_exptl_crystal_colour            unknown
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       unknown
_exptl_crystal_F_000             280
_refine_diff_density_max         0.254
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2352
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0358
_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^)+(0.0684P)^2^+0.1373P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0995
_refine_ls_wR_factor_ref         0.1112
_reflns_number_gt                2123
_reflns_number_total             2352
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6py01767c2.cif
_cod_data_source_block           z1
_cod_depositor_comments          'Adding full bibliography for 1544592.cif.'
_cod_database_code               1544592