High-Performance Organic Semiconducting Polymers by a Resonance-Assisted Hydrogen Bonding Approach
Liu, Bingyong; Li, Jing; Zeng, Wenwu; Yang, Wei; Yan, Hui; Li, Da-cheng; Zhou, Yinhua; Gao, Xike; Zhang, Qing; Chemistry of Materials 33 (2021) 580–588; doi:10.1021/acs.chemmater.0c03720

data_4003853
_publ_section_title
;
 High-Performance Organic Semiconducting Polymers by a Resonance-Assisted
 Hydrogen Bonding Approach
;
_journal_issue                   2
_journal_name_full               'Chemistry of Materials'
_journal_page_first              580
_journal_page_last               588
_journal_paper_doi               10.1021/acs.chemmater.0c03720
_journal_volume                  33
_journal_year                    2021
_chemical_formula_moiety         'C30 H40 N4 O4 S4, 0.5(C30 H38 N4 O4 S4)'
_chemical_formula_sum            'C45 H59 N6 O6 S6'
_chemical_formula_weight         972.34
_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   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                84.30(7)
_cell_angle_beta                 89.69(6)
_cell_angle_gamma                88.27(5)
_cell_formula_units_Z            2
_cell_length_a                   4.851(3)
_cell_length_b                   15.583(13)
_cell_length_c                   31.935(19)
_cell_measurement_reflns_used    5552
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      68.34
_cell_measurement_theta_min      2.85
_cell_volume                     2401(3)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0767
_diffrn_reflns_av_unetI/netI     0.0740
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            26635
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.649
_diffrn_reflns_theta_min         2.781
_exptl_absorpt_coefficient_mu    3.062
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_description       block
_exptl_crystal_F_000             1030
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_exptl_transmission_factor_max   0.7531
_exptl_transmission_factor_min   0.5267
_refine_diff_density_max         0.573
_refine_diff_density_min         -0.629
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     582
_refine_ls_number_reflns         8672
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.964
_refine_ls_R_factor_all          0.1999
_refine_ls_R_factor_gt           0.1026
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1252P)^2^+15.3785P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3130
_refine_ls_wR_factor_ref         0.3801
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2617
_reflns_number_total             8672
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm0c03720_si_002.cif
_cod_data_source_block           t_a
_cod_depositor_comments
'Adding full bibliography for 4003853--4003854.cif.'
_cod_database_code               4003853
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.579
_shelx_estimated_absorpt_t_max   0.710
_shelx_res_checksum              10297
_shelx_hkl_checksum              37224