Donors and Acceptors Based on Triangular Dehydrobenzo[12]annulenes: Formation of a Triple-Layered Rosette Structure by a Charge-Transfer Complex
Kazukuni Tahara; Takumi Fujita; Motohiro Sonoda; Motoo Shiro; Yoshito Tobe; Journal of the American Chemical Society 130 (2008) 14339–14345; doi:10.1021/ja804604y

data_4108544
_publ_section_title
;
 Donors and Acceptors Based on Triangular Dehydrobenzo[12]annulenes:
 Formation of a Triple-Layered Rosette Structure by a Charge-Transfer
 Complex
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14339
_journal_page_last               14345
_journal_paper_doi               10.1021/ja804604y
_journal_volume                  130
_journal_year                    2008
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C48 H63 N3'
_chemical_formula_sum            'C48 H63 N3'
_chemical_formula_weight         682.01
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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_date             2005-12-13T21:42:00-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 98.146(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.293(2)
_cell_length_b                   26.564(7)
_cell_length_c                   16.569(3)
_cell_measurement_reflns_used    59041
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      54.98
_cell_measurement_theta_min      6.14
_cell_measurement_wavelength     0.71073
_cell_volume                     4048.9(16)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.944
_diffrn_measured_fraction_theta_max 0.944
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            58561
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    0.064
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.119
_exptl_crystal_description       block
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.818
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     698
_refine_ls_number_reflns         8755
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0557
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0927P)^2^+0.9774P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1548
_refine_ls_wR_factor_ref         0.1626
_reflns_number_gt                6929
_reflns_number_total             8755
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja804604y_si_003.cif
_cod_data_source_block           Tris(dibutylamino)[12]DBA
_cod_original_cell_volume        4049.0(16)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4108544