Cyanostyrylthiophene-Based Ambipolar Conjugated Polymers: Synthesis, Properties, and Analyses of Backbone Fluorination Effect
Lin, Zuzhang; Liu, Xiaotong; Zhang, Weifeng; Huang, Jianyao; Wang, Qiang; Shi, Keli; Chen, Zhihui; Zhou, Yankai; Wang, Liping; Yu, Gui; Macromolecules 51 (2018) 966–; doi:10.1021/acs.macromol.7b02401

data_1548721
_publ_section_title
;
 Cyanostyrylthiophene-Based Ambipolar Conjugated Polymers: Synthesis,
 Properties, and Analyses of Backbone Fluorination Effect
;
_journal_issue                   3
_journal_name_full               Macromolecules
_journal_page_first              966
_journal_paper_doi               10.1021/acs.macromol.7b02401
_journal_volume                  51
_journal_year                    2018
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C13 H5 Br2 F2 N S'
_chemical_formula_sum            'C13 H5 Br2 F2 N S'
_chemical_formula_weight         405.06
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2017-09-15
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
????
;
_cell_angle_alpha                90
_cell_angle_beta                 91.654(12)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.963(3)
_cell_length_b                   5.849(5)
_cell_length_c                   27.67(3)
_cell_measurement_reflns_used    2012
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.4620
_cell_measurement_theta_min      2.2094
_cell_volume                     641.1(10)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'CIFTAB (Sheldrick, 2013)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'MM007-HF CCD(Saturn 724+)'
_diffrn_measurement_method       '\w scans at fixed \c = 45\%'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            6072
_diffrn_reflns_point_group_measured_fraction_full 0.928
_diffrn_reflns_point_group_measured_fraction_max 0.903
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.450
_diffrn_reflns_theta_min         0.736
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    6.492
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.30986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.099
_exptl_crystal_description       plate
_exptl_crystal_F_000             388
_exptl_crystal_size_max          0.576
_exptl_crystal_size_mid          0.136
_exptl_crystal_size_min          0.032
_refine_diff_density_max         0.674
_refine_diff_density_min         -0.520
_refine_diff_density_rms         0.116
_refine_ls_abs_structure_details
;
 Flack x determined using 937 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.051(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2633
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0370
_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^)+(0.0399P)^2^+1.3937P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0916
_refine_ls_wR_factor_ref         0.0944
_reflns_Friedel_coverage         0.679
_reflns_Friedel_fraction_full    0.849
_reflns_Friedel_fraction_max     0.812
_reflns_number_gt                2517
_reflns_number_total             2633
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ma7b02401_si_002.cif
_cod_data_source_block           mx6292c
_cod_depositor_comments          'Adding full bibliography for 1548721.cif.'
_cod_original_cell_volume        641.0(10)
_cod_database_code               1548721
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.819
_shelx_estimated_absorpt_t_min   0.118
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C7(H7), C9(H9), C12(H12)
;
_shelx_res_checksum              7709
_shelx_hkl_checksum              31332
_olex2_submission_special_instructions 'No special instructions were received'