Tuning the Electronic Properties of Poly(thienothiophene vinylene)s via Alkylsulfanyl and Alkylsulfonyl Substituents
Schneider, Julia A.; Dadvand, Afshin; Wen, Wen; Perepichka, Dmitrii F.; Macromolecules 46 (2013) 9231–; doi:10.1021/ma402018n

data_1513095
_publ_section_title
;
 Tuning the Electronic Properties of Poly(thienothiophene vinylene)s via
 Alkylsulfanyl and Alkylsulfonyl Substituents
;
_journal_issue                   23
_journal_name_full               Macromolecules
_journal_page_first              9231
_journal_paper_doi               10.1021/ma402018n
_journal_volume                  46
_journal_year                    2013
_chemical_compound_source        'Synthesized by the authors. See text'
_chemical_formula_moiety         'C30 H40 S8'
_chemical_formula_sum            'C30 H40 S8'
_chemical_formula_weight         657.10
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                99.111(2)
_cell_angle_beta                 105.013(2)
_cell_angle_gamma                101.559(2)
_cell_formula_units_Z            1
_cell_length_a                   6.6801(3)
_cell_length_b                   11.5170(4)
_cell_length_c                   11.5244(5)
_cell_measurement_reflns_used    9888
_cell_measurement_temperature    100
_cell_measurement_theta_max      70.12
_cell_measurement_theta_min      4.02
_cell_volume                     818.02(6)
_computing_cell_refinement       'SAINT V8.30C(Bruker AXS, 2013)'
_computing_data_collection       'APEX2  (Bruker AXS, 2013)'
_computing_data_reduction        'SAINT V8.30C(Bruker AXS, 2013)'
_computing_molecular_graphics    'XP  (Bruker AXS, 1998)'
_computing_publication_material  'UdMX (Maris, 2004)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker Microstar'
_diffrn_measurement_method       \w
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.057
_diffrn_reflns_av_unetI/netI     0.0320
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            23678
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.212
_diffrn_reflns_theta_min         4.018
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    5.193
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.4625
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 2012)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_description       Fragment
_exptl_crystal_F_000             348
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.577
_refine_diff_density_min         -0.284
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         3061
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0436
_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^)+(0.0822P)^2^+0.2760P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1191
_refine_ls_wR_factor_ref         0.1245
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2735
_reflns_number_total             3061
_cod_data_source_file            ma402018n_si_002.cif
_cod_data_source_block           PERE39
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1513095
_shelx_estimated_absorpt_t_min   0.423
_shelx_estimated_absorpt_t_max   0.819