Brightly fluorescent red organic solids bearing boron-bridged π–conjugated skeletons
Li, Di; Wang, Kai; Huang, Shuo; Qu, Songnan; Liu, Xingyuan; Zhu, Qingxin; Zhang, Hongyu; Wang, Yue; Journal of Materials Chemistry 21 (2011) 15298–; doi:10.1039/c1jm12498f

data_7206588
_publ_section_title
;
 Brightly fluorescent red organic solids bearing boron-bridged
 \p--conjugated skeletons
;
_journal_issue                   39
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              15298
_journal_paper_doi               10.1039/c1jm12498f
_journal_volume                  21
_journal_year                    2011
_chemical_formula_sum            'C44 H30 B2 N2 O4'
_chemical_formula_weight         672.32
_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                74.48(2)
_cell_angle_beta                 75.97(2)
_cell_angle_gamma                65.43(3)
_cell_formula_units_Z            1
_cell_length_a                   8.220(5)
_cell_length_b                   8.960(7)
_cell_length_c                   13.113(7)
_cell_measurement_temperature    293(2)
_cell_volume                     836.8(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0889
_diffrn_reflns_av_sigmaI/netI    0.1309
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8244
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  0.9961
_exptl_absorpt_correction_T_min  0.9692
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             350
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.227
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       0.027(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         3776
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.1801
_refine_ls_R_factor_gt           0.0786
_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^)+(0.0591P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1304
_refine_ls_wR_factor_ref         0.1631
_reflns_number_gt                1768
_reflns_number_total             3776
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1jm12498f.txt
_cod_data_source_block           1
_cod_original_cell_volume        836.7(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7206588