A vinyl flanked difluorobenzothiadiazole–dithiophene conjugated polymer for high performance organic field-effect transistors
Liang, Xianfeng; Sun, Wandong; Chen, Yanlin; Tan, Luxi; Cai, Zhengxu; Liu, Zitong; Wang, Lin; Li, Jing; Chen, Wei; Dong, Lichun; Journal of Materials Chemistry C 6 (2018) 1774–; doi:10.1039/C7TC05360F

data_7237039
_publ_section_title
;
 A vinyl flanked difluorobenzothiadiazole--dithiophene conjugated polymer
 for high performance organic field-effect transistors
;
_journal_issue                   7
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              1774
_journal_paper_doi               10.1039/C7TC05360F
_journal_volume                  6
_journal_year                    2018
_chemical_formula_moiety         'C26 H26 F2 N2 S3'
_chemical_formula_sum            'C26 H26 F2 N2 S3'
_chemical_formula_weight         500.67
_chemical_name_systematic        DVFBT
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2016-04-08
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2016-11-10 deposited with the CCDC.
2018-01-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.379(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.5975(6)
_cell_length_b                   6.7176(2)
_cell_length_c                   13.7523(6)
_cell_measurement_reflns_used    5164
_cell_measurement_temperature    290.18(19)
_cell_measurement_theta_max      70.8610
_cell_measurement_theta_min      4.3100
_cell_volume                     1245.77(9)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      290.18(19)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0243
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details
;
  1 omega   10.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7203   77.0000 -150.0000 94

  2 omega    1.00   76.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7203  -99.0000 -180.0000 75

  3 omega    1.00   76.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7203  -99.0000  -60.0000 75

  4 omega  -31.00   53.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7203  -57.0000    0.0000 84

  5 omega   55.00  109.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7203 -178.0000   60.0000 54

  6 omega    7.00  108.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7203   19.0000 -180.0000 101

  7 omega   38.00   91.00   1.0000    8.8200
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   90.0000 53

  8 omega   39.00  110.00   1.0000    8.8200
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -95.0000   30.0000 71

  9 omega   40.00   98.00   1.0000    8.8200
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000   60.0000 58

 10 omega   38.00  116.00   1.0000    8.8200
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -112.0000  120.0000 78

 11 omega   91.00  176.00   1.0000    8.8200
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000   30.0000 85

 12 omega   40.00   98.00   1.0000    8.8200
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000 -120.0000 58

 13 omega   38.00   91.00   1.0000    8.8200
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -180.0000 53

 14 omega   40.00   98.00   1.0000    8.8200
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000    0.0000 58

 15 omega   87.00  178.00   1.0000    8.8200
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000  -30.0000 91

 16 omega   20.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7203   57.0000   60.0000 84

 17 omega  -32.00   56.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7203  -38.0000 -180.0000 88

 18 omega   10.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7203   77.0000  -30.0000 94

 19 omega   20.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7203   57.0000  -60.0000 84

 20 omega   10.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7203   77.0000  120.0000 94

 21 omega  -32.00   56.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7203  -38.0000   60.0000 88

 22 omega   70.00  178.00   1.0000    8.8200
omega____ theta____ kappa____ phi______ frames
    -      108.0000   15.0000 -180.0000 108

 23 omega   39.00   83.00   1.0000    8.8200
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -95.0000 -150.0000 44

 24 omega   87.00  178.00   1.0000    8.8200
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000 -120.0000 91
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.1102252000
_diffrn_orient_matrix_UB_12      -0.0443338000
_diffrn_orient_matrix_UB_13      0.0344324000
_diffrn_orient_matrix_UB_21      0.0254261000
_diffrn_orient_matrix_UB_22      0.0494199000
_diffrn_orient_matrix_UB_23      -0.1031886000
_diffrn_orient_matrix_UB_31      0.0164107000
_diffrn_orient_matrix_UB_32      0.2195830000
_diffrn_orient_matrix_UB_33      0.0301198000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9429
_diffrn_reflns_point_group_measured_fraction_full 0.794
_diffrn_reflns_point_group_measured_fraction_max 0.807
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.073
_diffrn_reflns_theta_min         4.304
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.987
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50419
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_description       needle
_exptl_crystal_F_000             524
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: hexane/dichloromethane'
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.030
_refine_diff_density_min         -0.321
_refine_diff_density_rms         0.116
_refine_ls_abs_structure_details
;
 Flack x determined using 1002 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.11(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         3570
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0879
_refine_ls_R_factor_gt           0.0853
_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^)+(0.1590P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1990
_refine_ls_wR_factor_ref         0.2061
_reflns_Friedel_coverage         0.485
_reflns_Friedel_fraction_full    0.572
_reflns_Friedel_fraction_max     0.582
_reflns_number_gt                3311
_reflns_number_total             3570
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7tc05360f2.cif
_cod_data_source_block           zln
_cod_original_cell_volume        1245.77(8)
_cod_database_code               7237039
_shelxl_version_number           2014-1
_chemical_oxdiff_formula         'C1 H1 S1 N1 F1 '
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C26) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C23(H23A,H23B), C24(H24A,H24B),
 C25(H25A,H25B)
3.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C8(H8), C9(H9), C10(H10), C17(H17), C18(H18), C20(H20), C22(H22)
3.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C26(H26A,H26B,H26C)
;
_olex2_submission_special_instructions 'No special instructions were received'