Single crystal biphenyl end-capped furan-incorporated oligomers: influence of unusual packing structure on carrier mobility and luminescence
Kazuaki Oniwa; Thangavel Kanagasekaran; Tienan Jin; Md. Akhtaruzzaman; Yoshinori Yamamoto; Hiroyuki Tamura; Ikutaro Hamada; Hidekazu Shimotani; Naoki Asao; Susumu Ikeda; Katsumi Tanigaki; Journal of Materials Chemistry C 1 (2013) 4163–4170; doi:10.1039/C3TC30220B

data_7233438
_publ_section_title
;
 Single crystal biphenyl end-capped furan-incorporated oligomers:
 influence of unusual packing structure on carrier mobility and
 luminescence
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              4163
_journal_page_last               4170
_journal_paper_doi               10.1039/C3TC30220B
_journal_volume                  1
_journal_year                    2013
_chemical_formula_moiety         'C32 H22 O S'
_chemical_formula_sum            'C32 H22 O S'
_chemical_formula_weight         454.59
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_cell_angle_alpha                87.332(4)
_cell_angle_beta                 89.233(3)
_cell_angle_gamma                89.946(4)
_cell_formula_units_Z            4
_cell_length_a                   5.7894(2)
_cell_length_b                   7.6083(4)
_cell_length_c                   49.676(3)
_cell_measurement_reflns_used    11341
_cell_measurement_temperature    93
_cell_measurement_theta_max      69.60
_cell_measurement_theta_min      13.60
_cell_volume                     2185.54(19)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2011)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_diffrn_ambient_temperature      93
_diffrn_measured_fraction_theta_full 0.938
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measurement_device_type  'Rigaku VariMax RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.0902
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_number            16347
_diffrn_reflns_theta_full        60.00
_diffrn_reflns_theta_max         60.00
_diffrn_reflns_theta_min         13.56
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.494
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             952.00
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.001
_refine_diff_density_max         0.61
_refine_diff_density_min         -0.44
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     613
_refine_ls_number_reflns         6134
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.1010
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1558P)^2^+6.7625P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2954
_reflns_number_gt                5268
_reflns_number_total             6134
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            J-Mater-Chem-C-2013-1-4163-2.cif
_cod_data_source_block           2
_cod_database_code               7233438