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_1544813
_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         '1.5(C22 H12 F4 S2)'
_chemical_formula_sum            'C33 H18 F6 S3'
_chemical_formula_weight         624.65
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2016-08-22
_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                 95.624(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.538(3)
_cell_length_b                   22.320(9)
_cell_length_c                   17.876(7)
_cell_measurement_reflns_used    7372
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.5
_cell_volume                     2596.1(19)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)
;
_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
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.843
_diffrn_measurement_details
;
scan:
    Number of images: 360
               Slice: -110.0000 - 70.0000
         Image width: 0.5000
            Exp time: 8.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 270.0000
                 XTD: 45.1054
              2theta: -19.9432
scan:
    Number of images: 240
               Slice: -80.0000 - 40.0000
         Image width: 0.5000
            Exp time: 8.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 90.0000
                 XTD: 45.1054
              2theta: -19.9432
;
_diffrn_measurement_device
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type
;
Rigaku Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_measurement_specimen_support Fiber
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.074269
_diffrn_orient_matrix_UB_12      0.060064
_diffrn_orient_matrix_UB_13      0.120412
_diffrn_orient_matrix_UB_21      0.037165
_diffrn_orient_matrix_UB_22      0.003667
_diffrn_orient_matrix_UB_23      -0.024752
_diffrn_orient_matrix_UB_31      -0.013002
_diffrn_orient_matrix_UB_32      0.053440
_diffrn_orient_matrix_UB_33      -0.011606
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0558
_diffrn_reflns_av_unetI/netI     0.0565
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.843
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14426
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.843
_diffrn_reflns_theta_full        25.200
_diffrn_reflns_theta_max         25.200
_diffrn_reflns_theta_min         0.912
_diffrn_source                   'Sealed Tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.354
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.786
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_density_method    "'not measured'"
_exptl_crystal_description       plate
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.482
_refine_diff_density_min         -0.638
_refine_diff_density_rms         0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.173
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         4653
_refine_ls_number_restraints     81
_refine_ls_restrained_S_all      1.200
_refine_ls_R_factor_all          0.1579
_refine_ls_R_factor_gt           0.1478
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1282P)^2^+28.5217P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3519
_refine_ls_wR_factor_ref         0.3586
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4178
_reflns_number_total             4653
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6py01922f2.cif
_cod_data_source_block           sa4965-a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 1544811--1544813.cif.
;
_cod_original_cell_volume        2596.0(18)
_cod_database_code               1544813
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.9922(7) 0.0078(7)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3. Restrained distances
 S2A-C19 = S2A-C21 = S2-C19 = S2-C22
 1.76 with sigma of 0.01
 C21-C20 = C20-C19 = C20A-C19 = C22-C20A
 1.39 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
S2 \\sim C20 \\sim C21 \\sim C22 \\sim C20A \\sim S2A: within 1.7A with sigma
of 0.02 and sigma for terminal atoms of 0.04
: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(S2) \\sim Ueq, Uanis(C20A) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C21)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C3) \\sim Ueq, Uanis(C25) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
5. Others
 Sof(H21A)=Sof(H22A)=Sof(S2A)=Sof(C20A)=Sof(H20A)=1-FVAR(1)
 Sof(S2)=Sof(C20)=Sof(H20)=Sof(H21)=Sof(H22)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C6(H6), C7(H7), C11(H11), C12(H12), C14(H14),
 C15(H15), C20(H20), C21(H21), C21(H21A), C22(H22), C22(H22A), C23(H23),
 C24(H24), C25(H25), C28(H28), C29(H29), C33(H33), C20A(H20A)
;
_shelx_res_checksum              13660
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'