Electrochemical Generation and Spectroscopic Characterization of Charge Carriers within Isolated Planar Polythiophene
Shomura, Ryo; Sugiyasu, Kazunori; Yasuda, Takeshi; Sato, Akira; Takeuchi, Masayuki; Macromolecules 45 (2012) 3759–; doi:10.1021/ma300373n

data_1507658
_publ_section_title
;
 Electrochemical Generation and Spectroscopic Characterization of Charge
 Carriers within Isolated Planar Polythiophene
;
_journal_issue                   9
_journal_name_full               Macromolecules
_journal_page_first              3759
_journal_paper_doi               10.1021/ma300373n
_journal_volume                  45
_journal_year                    2012
_chemical_formula_sum            'C44 H42 O8 S4'
_chemical_formula_weight         827.02
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.164(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.705(7)
_cell_length_b                   17.580(11)
_cell_length_c                   10.318(6)
_cell_measurement_temperature    453(2)
_cell_volume                     2039(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      453(2)
_diffrn_measured_fraction_theta_full 0.921
_diffrn_measured_fraction_theta_max 0.921
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1379
_diffrn_reflns_av_sigmaI/netI    0.1846
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            15559
_diffrn_reflns_theta_full        27.04
_diffrn_reflns_theta_max         27.04
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    0.286
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             868
_refine_diff_density_max         0.400
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         4113
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.967
_refine_ls_R_factor_all          0.1805
_refine_ls_R_factor_gt           0.0767
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0624P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1305
_refine_ls_wR_factor_ref         0.1583
_reflns_number_gt                2013
_reflns_number_total             4113
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ma300373n_si_003.cif
_cod_data_source_block           s0468a
_cod_database_code               1507658