Backbone Conformation Tuning of Carboxylate-Functionalized Wide Band Gap Polymers for Efficient Non-Fullerene Organic Solar Cells
Chen, Jianhua; Wang, Lei; Yang, Jie; Yang, Kun; Uddin, Mohammad Afsar; Tang, Yumin; Zhou, Xin; Liao, Qiaogan; Yu, Jianwei; Liu, Bin; Woo, Han Young; Guo, Xugang; Macromolecules 52 (2018) 341–; doi:10.1021/acs.macromol.8b02360

data_1552840
_publ_section_title
;
 Backbone Conformation Tuning of Carboxylate-Functionalized Wide Band Gap
 Polymers for Efficient Non-Fullerene Organic Solar Cells
;
_journal_issue                   1
_journal_name_full               Macromolecules
_journal_page_first              341
_journal_paper_doi               10.1021/acs.macromol.8b02360
_journal_volume                  52
_journal_year                    2018
_chemical_formula_sum            'C9 H6 O2 S2'
_chemical_formula_weight         210.26
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.738(4)
_cell_length_b                   7.241(3)
_cell_length_c                   24.578(10)
_cell_measurement_temperature    566(2)
_cell_volume                     1733.1(12)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      566(2)
_diffrn_measured_fraction_theta_full 0.823
_diffrn_measured_fraction_theta_max 0.825
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0745
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_Laue_measured_fraction_full 0.823
_diffrn_reflns_Laue_measured_fraction_max 0.825
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            12400
_diffrn_reflns_point_group_measured_fraction_full 0.823
_diffrn_reflns_point_group_measured_fraction_max 0.825
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.284
_diffrn_reflns_theta_min         1.657
_exptl_absorpt_coefficient_mu    0.571
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_F_000             864
_refine_diff_density_max         0.850
_refine_diff_density_min         -1.246
_refine_diff_density_rms         0.245
_refine_ls_extinction_coef       0.27(5)
_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   3.870
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     120
_refine_ls_number_reflns         1301
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      3.870
_refine_ls_R_factor_all          0.1129
_refine_ls_R_factor_gt           0.1090
_refine_ls_shift/su_max          0.528
_refine_ls_shift/su_mean         0.105
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.1000P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3820
_refine_ls_wR_factor_ref         0.3928
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1250
_reflns_number_total             1301
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ma8b02360_si_002.cif
_cod_data_source_block           h
_cod_original_cell_volume        1733.0(12)
_cod_database_code               1552840
_shelxl_version_number           2013-2
_shelx_res_checksum              55107
_shelx_hkl_checksum              69743