EDOT-containing azomethine: an easily prepared electrochromically active material with tuneable colours
Bolduc, Andréanne; Dufresne, Stéphane; Skene, W. G.; Journal of Materials Chemistry 20 (2010) 4820–; doi:10.1039/b923821b

data_7212278
_publ_section_title
;
 EDOT-containing azomethine: an easily prepared electrochromically active
 material with tuneable colours
;
_journal_issue                   23
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              4820
_journal_paper_doi               10.1039/b923821b
_journal_volume                  20
_journal_year                    2010
_chemical_formula_moiety         '2(C28 H30 N4 O10 S3), C4 H8 O'
_chemical_formula_sum            'C60 H68 N8 O21 S6'
_chemical_formula_weight         1429.64
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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-97
_cell_angle_alpha                85.9460(10)
_cell_angle_beta                 80.4880(10)
_cell_angle_gamma                86.8971(11)
_cell_formula_units_Z            2
_cell_length_a                   12.4058(3)
_cell_length_b                   12.7466(3)
_cell_length_c                   22.2219(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.00
_cell_measurement_theta_min      15.00
_cell_volume                     3453.78(14)
_computing_cell_refinement       'SMART (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'UdMX (local program)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 5.5
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'Bruker Smart 6000'
_diffrn_measurement_method       /w
_diffrn_radiation_monochromator  'Montel 200 optics'
_diffrn_radiation_source         'Rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0860
_diffrn_reflns_av_sigmaI/netI    0.0896
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            42751
_diffrn_reflns_theta_full        72.68
_diffrn_reflns_theta_max         72.68
_diffrn_reflns_theta_min         2.02
_diffrn_standards_decay_%        0.00
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    2.493
_exptl_absorpt_correction_T_max  0.8872
_exptl_absorpt_correction_T_min  0.7452
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.501
_refine_diff_density_min         -0.572
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.933
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     972
_refine_ls_number_reflns         13091
_refine_ls_number_restraints     193
_refine_ls_restrained_S_all      0.937
_refine_ls_R_factor_all          0.0928
_refine_ls_R_factor_gt           0.0627
_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^)+(0.0804P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1365
_refine_ls_wR_factor_ref         0.1490
_reflns_number_gt                8356
_reflns_number_total             13091
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b923821b.txt
_cod_data_source_block           steph10
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7212278