Carboxamide and carbamate substituted π-conjugated polymers: the effect of hydrogen bonding on photovoltaic properties
Yang, Wei; Zhang, Dayong; Yu, Junsheng; Zhang, Qing; Polymer Chemistry 14 (2023) 839–847; doi:10.1039/D2PY01329K

data_1568474
_publ_section_title
;
 Carboxamide and carbamate substituted \p-conjugated polymers: the effect
 of hydrogen bonding on photovoltaic properties
;
_journal_issue                   7
_journal_name_full               'Polymer Chemistry'
_journal_page_first              839
_journal_page_last               847
_journal_paper_doi               10.1039/D2PY01329K
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C30 H42 N4 O4 S2'
_chemical_formula_sum            'C30 H42 N4 O4 S2'
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_space_group_crystal_system      triclinic
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_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
_audit_update_record
;
2020-09-20 deposited with the CCDC.	2023-01-19 downloaded from the CCDC.
;
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_cell_length_b                   10.4037(11)
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_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      68.15
_cell_measurement_theta_min      4.36
_cell_volume                     785.58(12)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
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_diffrn_reflns_limit_l_min       -18
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_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
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_diffrn_reflns_theta_max         68.145
_diffrn_reflns_theta_min         4.365
_exptl_absorpt_coefficient_mu    1.855
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_description       block
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_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_exptl_transmission_factor_max   0.7531
_exptl_transmission_factor_min   0.5765
_refine_diff_density_max         0.545
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_refine_ls_extinction_method     none
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3007
_refine_ls_wR_factor_ref         0.3232
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2247
_reflns_number_total             2855
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2py01329k2.cif
_cod_data_source_block           ta_a
_cod_database_code               1568474
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.756
_shelx_estimated_absorpt_t_max   0.808
_shelx_res_checksum              81615