Incorporation of fused tetrathiafulvalenes (TTFs) into polythiophene architectures: varying the electroactive dominance of the TTF species in hybrid systems.
Berridge, Rory; Skabara, Peter J.; Pozo-Gonzalo, Cristina; Kanibolotsky, Alexander; Lohr, Jan; McDouall, Joseph J. W.; McInnes, Eric J. L.; Wolowska, Joanna; Winder, Christoph; Sariciftci, N. Serdar; Harrington, Ross W.; Clegg, William; The journal of physical chemistry. B 110 (2006) 3140–3152; doi:10.1021/jp057256h

data_1505730
_publ_section_title
;
 Incorporation of fused tetrathiafulvalenes (TTFs) into polythiophene
 architectures: varying the electroactive dominance of the TTF species in
 hybrid systems.
;
_journal_issue                   7
_journal_name_full               'The journal of physical chemistry. B'
_journal_page_first              3140
_journal_page_last               3152
_journal_paper_doi               10.1021/jp057256h
_journal_volume                  110
_journal_year                    2006
_chemical_formula_sum            'C30 H32 S11'
_chemical_formula_weight         745.22
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 90.080(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.392(3)
_cell_length_b                   41.473(6)
_cell_length_c                   8.0801(12)
_cell_measurement_reflns_used    7907
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.89
_cell_measurement_theta_min      2.56
_cell_volume                     6833.5(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker SMART 1K CCD diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frames'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Daresbury SRS station 9.8'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6860
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_av_sigmaI/netI    0.0588
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            13412
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.93
_diffrn_standards_decay_%        15
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.728
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3104
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.753
_refine_diff_density_min         -0.849
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         4875
_refine_ls_number_restraints     187
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0972
_refine_ls_R_factor_gt           0.0817
_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^)+(0.1576P)^2^+11.5497P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2215
_refine_ls_wR_factor_ref         0.2358
_reflns_number_gt                3835
_reflns_number_total             4875
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jp057256hsi20051212_010920.cif
_cod_data_source_block           8
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1505730