Triple Boron-Cored Chromophores Bearing Discotic 5,11,17-Triazatrinaphthylene-Based Ligands.
Qiu, Feng; Zhang, Fan; Tang, Ruizhi; Fu, Yubin; Wang, Xinyang; Han, Sheng; Zhuang, Xiaodong; Feng, Xinliang; Organic letters 18 (2016) 1398–1401; doi:10.1021/acs.orglett.6b00335

data_1555499
_publ_section_title
;
 Triple Boron-Cored Chromophores Bearing Discotic
 5,11,17-Triazatrinaphthylene-Based Ligands.
;
_journal_issue                   6
_journal_name_full               'Organic letters'
_journal_page_first              1398
_journal_page_last               1401
_journal_paper_doi               10.1021/acs.orglett.6b00335
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C45 H51 B3 F6 N6'
_chemical_formula_sum            'C45 H51 B3 F6 N6'
_chemical_formula_weight         822.34
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 99.692(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.672(4)
_cell_length_b                   6.7638(15)
_cell_length_c                   37.518(8)
_cell_measurement_reflns_used    2343
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      21.0
_cell_measurement_theta_min      2.2
_cell_volume                     4170.4(16)
_computing_cell_refinement       'APEX II Suite'
_computing_data_collection       'APEX II Suite'
_computing_data_reduction        'APEX II Suite'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    Shelxt
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'smart apex II'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.1267
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            9907
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.900
_diffrn_reflns_theta_min         1.891
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_description       needle
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.530
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.626
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     582
_refine_ls_number_reflns         9907
_refine_ls_number_restraints     58
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.1755
_refine_ls_R_factor_gt           0.1000
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1277P)^2^+7.7301P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2669
_refine_ls_wR_factor_ref         0.3101
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5261
_reflns_number_total             9907
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ol6b00335_si_002.cif
_cod_data_source_block           wang082
_cod_original_cell_volume        4170.3(16)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1555499
_shelx_estimated_absorpt_t_min   0.951
_shelx_estimated_absorpt_t_max   0.997
_shelxl_version_number           2014-3
_shelx_res_checksum              25633
_shelx_hkl_checksum              2332