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_1507657
_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            'C40 H38 Cl2 O4 S4'
_chemical_formula_weight         781.84
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.117(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.852(7)
_cell_length_b                   10.083(5)
_cell_length_c                   14.448(7)
_cell_measurement_temperature    293(2)
_cell_volume                     2017.9(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.916
_diffrn_measured_fraction_theta_max 0.916
_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  0.0235
_diffrn_reflns_av_sigmaI/netI    0.0213
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15068
_diffrn_reflns_theta_full        26.98
_diffrn_reflns_theta_max         26.98
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    0.406
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             816
_refine_diff_density_max         3.439
_refine_diff_density_min         -1.273
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.636
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         4040
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.636
_refine_ls_R_factor_all          0.1098
_refine_ls_R_factor_gt           0.1042
_refine_ls_shift/su_max          1.882
_refine_ls_shift/su_mean         0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1033P)^2^+3.9404P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2810
_refine_ls_wR_factor_ref         0.2854
_reflns_number_gt                3680
_reflns_number_total             4040
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ma300373n_si_002.cif
_cod_data_source_block           shelxl
_cod_original_cell_volume        2018.1(17)
_cod_database_code               1507657