Self-assembly and charge transport properties of a benzobisthiazole end-capped with dihexyl thienothiophene units
McEntee, Greg J.; Vilela, Filipe; Skabara, Peter J.; Anthopoulos, Thomas D.; Labram, John G.; Tierney, Steve; Harrington, Ross W.; Clegg, William; Journal of Materials Chemistry 21 (2011) 2091–; doi:10.1039/c0jm02607g

data_7205556
_publ_section_title
;
 Self-assembly and charge transport properties of a benzobisthiazole
 end-capped with dihexyl thienothiophene units
;
_journal_issue                   7
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              2091
_journal_paper_doi               10.1039/c0jm02607g
_journal_volume                  21
_journal_year                    2011
_chemical_formula_moiety         'C44 H56 N2 S6'
_chemical_formula_sum            'C44 H56 N2 S6'
_chemical_formula_weight         805.27
_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                 95.299(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.180(8)
_cell_length_b                   21.194(13)
_cell_length_c                   7.735(5)
_cell_measurement_reflns_used    950
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.78
_cell_measurement_theta_min      3.65
_cell_volume                     2151(2)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Rigaku CrystalClear'
_computing_data_reduction        'Bruker APEX2'
_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 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Crystal Logics kappa and Rigaku Saturn 724+'
_diffrn_measurement_method       'thick-slice \w scans'
_diffrn_radiation_monochromator  'double-crystal Si'
_diffrn_radiation_source         'Diamond beamline I19'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6889
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_av_sigmaI/netI    0.0399
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            16755
_diffrn_reflns_theta_full        24.20
_diffrn_reflns_theta_max         24.20
_diffrn_reflns_theta_min         2.73
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.321
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'block cut from needle'
_exptl_crystal_F_000             860
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.197
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3763
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0723
_refine_ls_R_factor_gt           0.0499
_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^)+(0.0590P)^2^+2.3376P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1219
_refine_ls_wR_factor_ref         0.1338
_reflns_number_gt                2764
_reflns_number_total             3763
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            C0JM02607G.TXT
_cod_data_source_block           ssi1013
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7205556