Fluorinated Thiophene-Phenylene Co-Oligomers for Optoelectronic Devices.
Sosorev, Andrey Yu; Trukhanov, Vasiliy A.; Maslennikov, Dmitry R.; Borshchev, Oleg V.; Polyakov, Roman A.; Skorotetcky, Maxim S.; Surin, Nikolay M.; Kazantsev, Maxim S.; Dominskiy, Dmitry I.; Tafeenko, Viktor A.; Ponomarenko, Sergey A.; Paraschuk, Dmitry Yu; ACS applied materials & interfaces 12 (2020) 9507–9519; doi:10.1021/acsami.9b20295

data_4517421
_publ_section_title
;
 Fluorinated Thiophene-Phenylene Co-Oligomers for Optoelectronic Devices.
;
_journal_issue                   8
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              9507
_journal_page_last               9519
_journal_paper_doi               10.1021/acsami.9b20295
_journal_volume                  12
_journal_year                    2020
_chemical_formula_sum            'C26 H8 F10 S2'
_chemical_formula_weight         574.44
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 96.300(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.3420(10)
_cell_length_b                   25.736(5)
_cell_length_c                   11.628(4)
_cell_measurement_temperature    293(2)
_cell_volume                     2183.9(9)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.757
_diffrn_measured_fraction_theta_max 0.757
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.0698
_diffrn_reflns_av_unetI/netI     0.1001
_diffrn_reflns_Laue_measured_fraction_full 0.757
_diffrn_reflns_Laue_measured_fraction_max 0.757
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5257
_diffrn_reflns_point_group_measured_fraction_full 0.419
_diffrn_reflns_point_group_measured_fraction_max 0.419
_diffrn_reflns_theta_full        67.160
_diffrn_reflns_theta_max         67.159
_diffrn_reflns_theta_min         6.304
_exptl_absorpt_coefficient_mu    3.162
_exptl_crystal_density_diffrn    1.747
_exptl_crystal_F_000             1144
_refine_diff_density_max         0.265
_refine_diff_density_min         -0.215
_refine_diff_density_rms         0.057
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.02(5)
_refine_ls_extinction_coef       0.00092(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   0.910
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         1639
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.909
_refine_ls_R_factor_all          0.1020
_refine_ls_R_factor_gt           0.0491
_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^)+(0.0637P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1048
_refine_ls_wR_factor_ref         0.1356
_reflns_Friedel_coverage         0.102
_reflns_Friedel_fraction_full    0.078
_reflns_Friedel_fraction_max     0.078
_reflns_number_gt                896
_reflns_number_total             1639
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am9b20295_si_003.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 4517419--4517421.cif.'
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               4517421
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              15090
_shelx_hkl_checksum              24888