Ambipolar tetrafluorodiphenylethene-based donor–acceptor copolymers: synthesis, properties, backbone conformation and fluorine-induced conformational locks
Zhang, Weifeng; Mao, Zupan; Chen, Zhihui; Huang, Jianyao; Wei, Congyuan; Gao, Dong; Lin, Zuzhang; Li, Hao; Wang, Liping; Yu, Gui; Polym. Chem. 8 (2017) 879–; doi:10.1039/C6PY01922F

data_1544811
_publ_section_title
;
 Ambipolar tetrafluorodiphenylethene-based donor--acceptor copolymers:
 synthesis, properties, backbone conformation and fluorine-induced
 conformational locks
;
_journal_issue                   5
_journal_name_full               'Polym. Chem.'
_journal_page_first              879
_journal_paper_doi               10.1039/C6PY01922F
_journal_volume                  8
_journal_year                    2017
_chemical_formula_moiety         'C14 H6 Br2 F4'
_chemical_formula_sum            'C14 H6 Br2 F4'
_chemical_formula_weight         410.01
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2014-07-14
_audit_creation_method
;
Olex2 1.2
(compiled 2013.12.10 svn.r2850 for OlexSys, GUI svn.r4736)
;
_audit_update_record
;
2015-05-18 deposited with the CCDC.
2016-12-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.545(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.453(4)
_cell_length_b                   4.7776(16)
_cell_length_c                   12.787(5)
_cell_measurement_reflns_used    2150
_cell_measurement_temperature    173.1500
_cell_measurement_theta_max      27.4791
_cell_measurement_theta_min      1.5931
_cell_volume                     638.4(4)
_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  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2013)'
_computing_structure_solution
;
'SHELXS (Sheldrick, 2013)'
;
_diffrn_ambient_temperature      173.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device
;
Saturn724 (2x2 bin mode)
;
_diffrn_measurement_device_details
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'Saturn724+ CCD'
_diffrn_measurement_method       '\w scans at fixed \c = 45\%'
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.0944
_diffrn_orient_matrix_UB_12      0.0145
_diffrn_orient_matrix_UB_13      -0.0055
_diffrn_orient_matrix_UB_21      0.0083
_diffrn_orient_matrix_UB_22      0.0252
_diffrn_orient_matrix_UB_23      0.2076
_diffrn_orient_matrix_UB_31      0.0143
_diffrn_orient_matrix_UB_32      -0.0764
_diffrn_orient_matrix_UB_33      0.0087
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5202
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.518
_diffrn_reflns_theta_min         3.187
_diffrn_source                   'Sealed Tube'
_diffrn_source_current           30.0000
_diffrn_source_power             1.5000
_diffrn_source_voltage           50.0000
_exptl_absorpt_coefficient_mu    6.382
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.1259
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.133
_exptl_crystal_description       plate
_exptl_crystal_F_000             392
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.401
_refine_diff_density_min         -0.516
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         1468
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.147
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0308
_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^)+(0.0299P)^2^+0.6678P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0721
_refine_ls_wR_factor_ref         0.0733
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1398
_reflns_number_total             1468
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6py01922f2.cif
_cod_data_source_block           sa3515
_cod_depositor_comments
'Adding full bibliography for 1544811--1544813.cif.'
_cod_database_code               1544811
_shelxl_version_number           2013-4
_diffrn_number_total             1649
_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), C6(H6), C7(H7)
;
_shelx_res_checksum              53871