A Straightforward Strategy toward Large BN-Embedded π-Systems: Synthesis, Structure, and Optoelectronic Properties of Extended BN Heterosuperbenzenes.
Wang, Xiao-Ye; Zhuang, Fang-Dong; Wang, Rui-Bo; Wang, Xin-Chang; Cao, Xiao-Yu; Wang, Jie-Yu; Pei, Jian; Journal of the American Chemical Society 136 (2014) 3764–3767; doi:10.1021/ja500117z

data_4121411
_publ_section_title
;
 A Straightforward Strategy toward Large BN-Embedded \p-Systems:
 Synthesis, Structure, and Optoelectronic Properties of Extended BN
 Heterosuperbenzenes.
;
_journal_issue                   10
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3764
_journal_page_last               3767
_journal_paper_doi               10.1021/ja500117z
_journal_volume                  136
_journal_year                    2014
_chemical_formula_sum            'C180 H0 B6 N6 O0 S12'
_chemical_formula_weight         2695.44
_chemical_name_common            BN-DBTTC-C6
_chemical_name_systematic
; 
 ? 
;
_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_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                76.155(3)
_cell_angle_beta                 80.617(3)
_cell_angle_gamma                86.112(3)
_cell_formula_units_Z            2
_cell_length_a                   17.5740(7)
_cell_length_b                   20.2877(6)
_cell_length_c                   21.8764(7)
_cell_measurement_reflns_used    15230
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      65.5870
_cell_measurement_theta_min      3.9480
_cell_volume                     7468.4(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector_area_resol_mean 10.3415
_diffrn_measured_fraction_theta_full 0.946
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_sigmaI/netI    0.0458
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            49908
_diffrn_reflns_theta_full        65.85
_diffrn_reflns_theta_max         65.85
_diffrn_reflns_theta_min         3.44
_exptl_absorpt_coefficient_mu    2.065
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90916
_exptl_absorpt_correction_type   sphere
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rodlike
_exptl_crystal_F_000             2688
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.739
_refine_diff_density_min         -0.837
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1577
_refine_ls_number_reflns         24554
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      0.976
_refine_ls_R_factor_all          0.1683
_refine_ls_R_factor_gt           0.1400
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.4000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3837
_refine_ls_wR_factor_ref         0.4378
_reflns_number_gt                16602
_reflns_number_total             24554
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja500117z_si_002.cif
_cod_data_source_block           1b
_cod_original_cell_volume        7468.4(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4121411