Electrochromic properties of a fast switching, dual colour polythiophene bearing non-planar dithiinoquinoxaline units
Berridge, Rory; Wright, Shaun P.; Skabara, Peter J.; Dyer, Aubrey; Steckler, Tim; Argun, Avni A.; Reynolds, John R.; Harrington, Ross W.; Clegg, William; Journal of Materials Chemistry 17 (2007) 225–; doi:10.1039/b613879a

data_7202524
_publ_section_title
;
 Electrochromic properties of a fast switching, dual colour
 polythiophene bearing non-planar dithiinoquinoxaline units
;
_journal_issue                   3
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              225
_journal_paper_doi               10.1039/b613879a
_journal_volume                  17
_journal_year                    2007
_chemical_formula_moiety         'C20 H10 N2 S5'
_chemical_formula_sum            'C20 H10 N2 S5'
_chemical_formula_weight         438.60
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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                 95.590(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   3.8496(11)
_cell_length_b                   41.040(11)
_cell_length_c                   11.262(3)
_cell_measurement_reflns_used    2864
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.07
_cell_measurement_theta_min      2.27
_cell_volume                     1770.8(8)
_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 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART 1K CCD diffractometer'
_diffrn_measurement_method       'thin-slice \w scans'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Daresbury SRS station 9.8'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6896
_diffrn_reflns_av_R_equivalents  0.0699
_diffrn_reflns_av_sigmaI/netI    0.0752
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_k_min       -51
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12015
_diffrn_reflns_theta_full        25.52
_diffrn_reflns_theta_max         25.52
_diffrn_reflns_theta_min         1.76
_diffrn_standards_decay_%        15
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.663
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.00
_exptl_crystal_size_min          0.00
_refine_diff_density_max         0.548
_refine_diff_density_min         -0.608
_refine_diff_density_rms         0.149
_refine_ls_extinction_coef       0.0041(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.261
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         3585
_refine_ls_number_restraints     107
_refine_ls_restrained_S_all      1.242
_refine_ls_R_factor_all          0.1155
_refine_ls_R_factor_gt           0.0900
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+14.4300P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1606
_refine_ls_wR_factor_ref         0.1683
_reflns_number_gt                2800
_reflns_number_total             3585
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b613879a.txt
_cod_data_source_block           ssc0432_compound_6a
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7202524