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_1544812
_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_absolute_configuration ad
_chemical_formula_moiety         'C22 H12 F4 S2'
_chemical_formula_sum            'C22 H12 F4 S2'
_chemical_formula_weight         416.44
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2016-08-08
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2016-11-02 deposited with the CCDC.
2016-12-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.140(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.983(7)
_cell_length_b                   6.635(2)
_cell_length_c                   28.718(11)
_cell_measurement_reflns_used    5886
_cell_measurement_temperature    173.1500
_cell_measurement_theta_max      27.4663
_cell_measurement_theta_min      2.1869
_cell_volume                     3549(2)
_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, 2014)'
_computing_structure_solution
;
'SHELXT (Sheldrick, 2014)'
;
_diffrn_ambient_temperature      173.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details
;
scan:
    Number of images: 360
               Slice: -110.0000 - 70.0000
         Image width: 0.5000
            Exp time: 2.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 90.0000
                 XTD: 45.1433
              2theta: -20.0253
scan:
    Number of images: 300
               Slice: -110.0000 - 40.0000
         Image width: 0.5000
            Exp time: 2.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 270.0000
                 XTD: 45.1433
              2theta: -20.0253
;
_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      0.0014
_diffrn_orient_matrix_UB_12      -0.0472
_diffrn_orient_matrix_UB_13      -0.0256
_diffrn_orient_matrix_UB_21      -0.1480
_diffrn_orient_matrix_UB_22      0.0101
_diffrn_orient_matrix_UB_23      -0.0269
_diffrn_orient_matrix_UB_31      0.0068
_diffrn_orient_matrix_UB_32      0.0104
_diffrn_orient_matrix_UB_33      -0.0332
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_unetI/netI     0.0481
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            12785
_diffrn_reflns_point_group_measured_fraction_full 0.914
_diffrn_reflns_point_group_measured_fraction_max 0.890
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.454
_diffrn_reflns_theta_min         2.167
_diffrn_source                   'Sealed Tube'
_diffrn_source_current           30.0000
_diffrn_source_power             1.5000
_diffrn_source_voltage           50.0000
_exptl_absorpt_coefficient_mu    0.345
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76099
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_description       block
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.488
_exptl_crystal_size_mid          0.469
_exptl_crystal_size_min          0.281
_refine_diff_density_max         0.252
_refine_diff_density_min         -0.261
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details
;
 Flack x determined using 2251 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.03(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     562
_refine_ls_number_reflns         7214
_refine_ls_number_restraints     117
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0488
_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^)+(0.0313P)^2^+3.3239P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0999
_refine_ls_wR_factor_ref         0.1027
_reflns_Friedel_coverage         0.658
_reflns_Friedel_fraction_full    0.818
_reflns_Friedel_fraction_max     0.774
_reflns_number_gt                6767
_reflns_number_total             7214
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6py01922f2.cif
_cod_data_source_block           sa4960b
_cod_depositor_comments
'Adding full bibliography for 1544811--1544813.cif.'
_cod_database_code               1544812
_diffrn_number_total             4353
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C19-C0AA = C22-C0AA
 1.39 with sigma of 0.01
 C22A-C20B = C20B-C19A
 1.39 with sigma of 0.01
 S2B-C19A = S2B-C21A
 1.72 with sigma of 0.02
 C4A-C3B = C3B-C1A
 1.39 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
S2 \\sim C0AA \\sim C20 \\sim S0AA: within 1.7A with sigma of 0.02 and sigma
for terminal atoms of 0.04
S2A \\sim C20B \\sim C20A \\sim S2B: within 1.7A with sigma of 0.02 and sigma
for terminal atoms of 0.04
S1A \\sim C3B \\sim C3A \\sim S1B: within 1.7A with sigma of 0.02 and sigma for
terminal atoms of 0.04
Uanis(C20) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(S2) \\sim Ueq, Uanis(C0AA) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(S0AA)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C20A) \\sim Ueq, Uanis(S2B) \\sim Ueq, Uanis(S2A) \\sim Ueq, Uanis(C20B)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C3A) \\sim Ueq, Uanis(S1B) \\sim Ueq, Uanis(S1A) \\sim Ueq, Uanis(C3B)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Others
 Sof(H21C)=Sof(H22C)=Sof(S0AA)=Sof(C0AA)=Sof(H0AA)=1-FVAR(1)
 Sof(S2)=Sof(C20)=Sof(H20)=Sof(H21)=Sof(H22)=FVAR(1)
 Sof(H21B)=Sof(H22B)=Sof(C20B)=Sof(H20B)=Sof(S2B)=1-FVAR(2)
 Sof(S2A)=Sof(C20A)=Sof(H20A)=Sof(H21A)=Sof(H22A)=FVAR(2)
 Sof(H1AA)=Sof(H2AA)=Sof(S1B)=Sof(C3B)=Sof(H3B)=1-FVAR(3)
 Sof(S1A)=Sof(H1A)=Sof(H2A)=Sof(C3A)=Sof(H3A)=FVAR(3)
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C6(H6), C9(H9), C11(H11), C12(H12), C14(H14),
 C17(H17), C20(H20), C21(H21), C21(H21C), C22(H22), C22(H22C), C1A(H1A),
 C1A(H1AA), C2A(H2A), C2A(H2AA), C3A(H3A), C6A(H6A), C9A(H9A), C11A(H11A),
 C12A(H12A), C14A(H14A), C17A(H17A), C20A(H20A), C21A(H21A), C21A(H21B),
 C22A(H22A), C22A(H22B), C0AA(H0AA), C20B(H20B), C3B(H3B)
;
_shelx_res_checksum              4136
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'