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_4108542
_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         'C27 H9 N3'
_chemical_formula_sum            'C27 H9 N3'
_chemical_formula_weight         375.37
_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             2008-04-24T14:21:17-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90.486(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.9104(9)
_cell_length_b                   22.243(2)
_cell_length_c                   9.5035(8)
_cell_measurement_reflns_used    22547
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      54.93
_cell_measurement_theta_min      6.24
_cell_measurement_wavelength     0.71073
_cell_volume                     1883.5(3)
_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-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1679
_diffrn_reflns_av_unetI/netI     0.1472
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            22197
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.25
_exptl_absorpt_coefficient_mu    0.08
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_description       platet
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.222
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.914
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4288
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.914
_refine_ls_R_factor_all          0.1761
_refine_ls_R_factor_gt           0.0695
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0340P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0886
_refine_ls_wR_factor_ref         0.1096
_reflns_number_gt                2014
_reflns_number_total             4288
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja804604y_si_001.cif
_cod_data_source_block           Tricyano[12]DBA
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4108542