Thiazolothienyl imide-based wide bandgap copolymers for efficient polymer solar cells
Shi, Yongqiang; Tang, Yumin; Yang, Kun; Qin, Minchao; Wang, Yang; Sun, Huiliang; Su, Mengyao; Lu, Xinhui; Zhou, Ming; Guo, Xugang; Journal of Materials Chemistry C 7 (2019) 11142–; doi:10.1039/C9TC03301G

data_7237921
_publ_section_title
;
 Thiazolothienyl imide-based wide bandgap copolymers for efficient polymer
 solar cells
;
_journal_issue                   36
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              11142
_journal_paper_doi               10.1039/C9TC03301G
_journal_volume                  7
_journal_year                    2019
_chemical_formula_sum            'C H Br N O S'
_chemical_formula_weight         155.00
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2017-03-21 deposited with the CCDC.	2019-08-12 downloaded from the CCDC.
;
_cell_angle_alpha                74.50(8)
_cell_angle_beta                 85.40(7)
_cell_angle_gamma                84.36(9)
_cell_formula_units_Z            9
_cell_length_a                   4.914(4)
_cell_length_b                   10.850(8)
_cell_length_c                   18.952(12)
_cell_measurement_temperature    566(2)
_cell_volume                     967.5(13)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      566(2)
_diffrn_measured_fraction_theta_full 0.882
_diffrn_measured_fraction_theta_max 0.866
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1694
_diffrn_reflns_av_unetI/netI     0.0944
_diffrn_reflns_Laue_measured_fraction_full 0.882
_diffrn_reflns_Laue_measured_fraction_max 0.866
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            9480
_diffrn_reflns_point_group_measured_fraction_full 0.882
_diffrn_reflns_point_group_measured_fraction_max 0.866
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.466
_diffrn_reflns_theta_min         1.954
_exptl_absorpt_coefficient_mu    9.857
_exptl_crystal_density_diffrn    2.394
_exptl_crystal_F_000             657
_refine_diff_density_max         4.015
_refine_diff_density_min         -1.070
_refine_diff_density_rms         0.276
_refine_ls_extinction_coef       0.56(16)
_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   6.293
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         3088
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      6.293
_refine_ls_R_factor_all          0.3183
_refine_ls_R_factor_gt           0.3135
_refine_ls_shift/su_max          0.115
_refine_ls_shift/su_mean         0.031
_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          0.7490
_refine_ls_wR_factor_ref         0.7616
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2726
_reflns_number_total             3088
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9tc03301g2.cif
_cod_data_source_block           h
_cod_database_code               7237921
_shelxl_version_number           2013-2
_shelx_res_checksum              67391