Tuning the Mechanical Properties of a Polymer Semiconductor by Modulating Hydrogen Bonding Interactions
Zheng, Yu; Ashizawa, Minoru; Zhang, Song; Kang, Jiheong; Nikzad, Shayla; Yu, Zhiao; Ochiai, Yuto; Wu, Hung-Chin; Tran, Helen; Mun, Jaewan; Zheng, Yu-Qing; Tok, Jeffrey B.-H.; Gu, Xiaodan; Bao, Zhenan; Chemistry of Materials  (2020) –; doi:10.1021/acs.chemmater.0c01437

data_4003576
_publ_section_title
;
 Tuning the Mechanical Properties of a Polymer Semiconductor by Modulating
 Hydrogen Bonding Interactions
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/acs.chemmater.0c01437
_journal_year                    2020
_chemical_formula_moiety         'C13 H16 N2 O S2'
_chemical_formula_sum            'C13 H16 N2 O S2'
_chemical_formula_weight         280.40
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   20.1068(4)
_cell_length_b                   15.3349(3)
_cell_length_c                   8.93802(16)
_cell_measurement_reflns_used    21875
_cell_measurement_temperature    171
_cell_measurement_theta_max      68.28
_cell_measurement_theta_min      4.40
_cell_volume                     2755.91(9)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.3'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2019)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2014 (Burla, et al., 2014)'
_diffrn_ambient_temperature      171
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0956
_diffrn_reflns_av_unetI/netI     0.0474
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            29598
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.250
_diffrn_reflns_theta_min         4.398
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.415
_exptl_absorpt_correction_T_max  0.872
_exptl_absorpt_correction_T_min  0.646
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1184.00
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.23
_refine_diff_density_min         -0.70
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     194
_refine_ls_number_reflns         2533
_refine_ls_number_restraints     41
_refine_ls_R_factor_all          0.0883
_refine_ls_R_factor_gt           0.0798
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1724P)^2^+1.4744P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2435
_refine_ls_wR_factor_ref         0.2585
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2055
_reflns_number_total             2533
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            CCDC_1979584.cif
_cod_data_source_block           20190305
_cod_database_code               4003576
_shelx_res_checksum              55962
_shelx_hkl_checksum              36903