Direct Arylation Polycondensation of Chlorinated Thiophene Derivatives to High-Mobility Conjugated Polymers
Sui, Ying; Shi, Yibo; Deng, Yunfeng; Li, Riqing; Bai, Junhua; Wang, Zhongli; Dang, Yanfeng; Han, Yang; Kirby, Nigel; Ye, Long; Geng, Yanhou; Macromolecules 53 (2020) 10147–10154; doi:10.1021/acs.macromol.0c02206

data_1559498
_publ_section_title
;
 Direct Arylation Polycondensation of Chlorinated Thiophene Derivatives to
 High-Mobility Conjugated Polymers
;
_journal_issue                   22
_journal_name_full               Macromolecules
_journal_page_first              10147
_journal_page_last               10154
_journal_paper_doi               10.1021/acs.macromol.0c02206
_journal_volume                  53
_journal_year                    2020
_chemical_formula_moiety         'C8 H2 Cl4 S2'
_chemical_formula_sum            'C8 H2 Cl4 S2'
_chemical_formula_weight         304.02
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-09-12
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 106.0800(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.4092(3)
_cell_length_b                   3.84590(10)
_cell_length_c                   13.3320(4)
_cell_measurement_reflns_used    4318
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      54.96
_cell_measurement_theta_min      3.00
_cell_volume                     512.84(3)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      169.97
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -2
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4347
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.940
_diffrn_reflns_theta_min         3.845
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.083
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.3680
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1309 before and 0.0564 after correction. The Ratio of minimum to maximum transmission is 0.4896. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.969
_exptl_crystal_description       block
_exptl_crystal_F_000             300
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.440
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     64
_refine_ls_number_reflns         949
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0277
_refine_ls_R_factor_gt           0.0275
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0445P)^2^+0.1988P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0749
_refine_ls_wR_factor_ref         0.0752
_reflns_Friedel_coverage         0.000
_reflns_number_gt                941
_reflns_number_total             949
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ma0c02206_si_002.cif
_cod_data_source_block           190912dyf_2_0m
_cod_depositor_comments
'Adding full bibliography for 1559498--1559499.cif.'
_cod_database_code               1559498
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.772
_shelx_estimated_absorpt_t_min   0.464
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1)
;
_shelx_res_checksum              56847
_shelx_hkl_checksum              74831
_olex2_submission_special_instructions 'No special instructions were received'