Pyrrole-Fused Azacoronene Family: The Influence of Replacement with Dialkoxybenzenes on the Optical and Electronic Properties in Neutral and Oxidized States
Masayoshi Takase; Tomoyuki Narita; Wataru Fujita; Motoko S. Asano; Tohru Nishinaga; Hiroaki Benten; Kenji Yoza; Klaus Müllen; Journal of the American Chemical Society 135 (2013) 8031–8040; doi:10.1021/ja402371f

data_4119810
_publ_section_title
;
 Pyrrole-Fused Azacoronene Family: The Influence of Replacement with
 Dialkoxybenzenes on the Optical and Electronic Properties in Neutral and
 Oxidized States
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8031
_journal_page_last               8040
_journal_paper_doi               10.1021/ja402371f
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'C150 H177 F18 N3 O6'
_chemical_formula_weight         2459.95
_chemical_name_common            4b
_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                102.3660(10)
_cell_angle_beta                 93.7450(10)
_cell_angle_gamma                113.2540(10)
_cell_formula_units_Z            2
_cell_length_a                   17.1224(17)
_cell_length_b                   18.0032(17)
_cell_length_c                   23.929(2)
_cell_measurement_reflns_used    5361
_cell_measurement_temperature    93
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.33
_cell_volume                     6526.9(10)
_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
_computing_data_collection       'Bruker Instrument Service (Bruker AXS)'
_computing_data_reduction        'SAINT (Bruker AXS, 2004)'
_computing_molecular_graphics    'XSHEL (Bruker AXS,2002)'
_computing_publication_material  'XCIF (Bruker AXS, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Bruker Helios multilayer confocal mirror'
_diffrn_radiation_source         'Bruker TXS fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_sigmaI/netI    0.0820
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            31195
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  0.9954
_exptl_absorpt_correction_T_min  0.9622
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Sheldrick, G. M. (2008) SADABS. University of G\"ottingen, Germany.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_description       plate
_exptl_crystal_F_000             2616
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.995
_refine_diff_density_min         -0.611
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1850
_refine_ls_number_reflns         22605
_refine_ls_number_restraints     3416
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.1507
_refine_ls_R_factor_gt           0.0843
_refine_ls_shift/su_max          0.046
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1546P)^2^+2.7942P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2319
_refine_ls_wR_factor_ref         0.2790
_reflns_number_gt                12534
_reflns_number_total             22605
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja402371f_si_002.cif
_cod_data_source_block           4b
_cod_original_cell_volume        6526.8(11)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4119810