Fluorodiphenylethene-Containing Donor–Acceptor Conjugated Copolymers with Noncovalent Conformational Locks for Efficient Polymer Field-Effect Transistors
Zhang, Weifeng; Shi, Keli; Huang, Jianyao; Gao, Dong; Mao, Zupan; Li, Dizao; Yu, Gui; Macromolecules 49 (2016) 2582–; doi:10.1021/acs.macromol.6b00144

data_1542970
_publ_section_title
;
 Fluorodiphenylethene-Containing Donor--Acceptor Conjugated Copolymers
 with Noncovalent Conformational Locks for Efficient Polymer Field-Effect
 Transistors
;
_journal_issue                   7
_journal_name_full               Macromolecules
_journal_page_first              2582
_journal_paper_doi               10.1021/acs.macromol.6b00144
_journal_volume                  49
_journal_year                    2016
_chemical_formula_moiety         'C14 H8 Br2 F2'
_chemical_formula_sum            'C14 H8 Br2 F2'
_chemical_formula_weight         374.02
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2014-06-09
_audit_creation_method
;
Olex2 1.2
(compiled 2013.12.10 svn.r2850 for OlexSys, GUI svn.r4736)
;
_cell_angle_alpha                79.090(13)
_cell_angle_beta                 87.090(15)
_cell_angle_gamma                85.960(14)
_cell_formula_units_Z            1
_cell_length_a                   4.037(2)
_cell_length_b                   5.968(3)
_cell_length_c                   13.092(6)
_cell_measurement_reflns_used    1247
_cell_measurement_temperature    173.1500
_cell_measurement_theta_max      27.4593
_cell_measurement_theta_min      3.1717
_cell_volume                     308.7(3)
_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 0.997
_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      0.0031
_diffrn_orient_matrix_UB_12      0.1658
_diffrn_orient_matrix_UB_13      0.1851
_diffrn_orient_matrix_UB_21      0.1542
_diffrn_orient_matrix_UB_22      -0.0626
_diffrn_orient_matrix_UB_23      0.0392
_diffrn_orient_matrix_UB_31      0.0192
_diffrn_orient_matrix_UB_32      0.0540
_diffrn_orient_matrix_UB_33      -0.0527
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_unetI/netI     0.0281
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_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       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4120
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.459
_diffrn_reflns_theta_min         3.172
_diffrn_source                   'Sealed Tube'
_diffrn_source_current           30.0000
_diffrn_source_power             1.5000
_diffrn_source_voltage           50.0000
_exptl_absorpt_coefficient_mu    6.565
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4085
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.012
_exptl_crystal_description       block
_exptl_crystal_F_000             180
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.622
_refine_diff_density_min         -0.873
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         1405
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.145
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0278
_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^)+(0.0276P)^2^+0.3145P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0684
_refine_ls_wR_factor_ref         0.0696
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1364
_reflns_number_total             1405
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ma6b00144_si_002.cif
_cod_data_source_block           sa3430
_cod_depositor_comments          'Adding full bibliography for 1542970.cif.'
_cod_original_cell_volume        308.7(2)
_cod_database_code               1542970
_shelxl_version_number           2013-4
_diffrn_number_total             1407
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Sof(H6)=Sof(F1A)=1-FVAR(1)
 Sof(H2)=Sof(F1)=FVAR(1)
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C7(H7)
;
_shelx_res_checksum              57411
_shelx_hkl_checksum              78479