A distorted lactam unit with intramolecular hydrogen bonds as the electron donor of polymer solar cells
Wang, Hua-Chun; Ren, Minrun; Cao, Jian; Yin, Hong-Bo; Zhang, Guichuan; Xiao, Jingyang; Ren, Xiancheng; Yip, Hin-Lap; Xu, Yun-Xiang; Journal of Materials Chemistry C 7 (2019) 12290–; doi:10.1039/C9TC04014E

data_7237964
_publ_section_title
;
 A distorted lactam unit with intramolecular hydrogen bonds as the
 electron donor of polymer solar cells
;
_journal_issue                   39
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              12290
_journal_paper_doi               10.1039/C9TC04014E
_journal_volume                  7
_journal_year                    2019
_chemical_formula_sum            'C27 H34 Br2 N2 O3 S2'
_chemical_formula_weight         658.50
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-07-18 deposited with the CCDC.	2019-09-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.960(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.2762(10)
_cell_length_b                   13.6624(11)
_cell_length_c                   16.4580(13)
_cell_measurement_reflns_used    9295
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      59.28
_cell_measurement_theta_min      4.15
_cell_volume                     2839.8(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            42961
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         58.488
_diffrn_reflns_theta_min         3.044
_exptl_absorpt_coefficient_mu    3.469
_exptl_absorpt_correction_T_max  0.752
_exptl_absorpt_correction_T_min  0.628
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_description       block
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_refine_diff_density_max         1.908
_refine_diff_density_min         -1.081
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         6107
_refine_ls_number_restraints     63
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0455
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0545P)^2^+4.8341P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1185
_refine_ls_wR_factor_ref         0.1202
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5763
_reflns_number_total             6107
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9tc04014e2.cif
_cod_data_source_block           ga_90524d_a
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7237964
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.454
_shelx_estimated_absorpt_t_max   0.574
_shelx_res_checksum              88860