Construction of full-color-tunable and strongly emissive materials by functionalizing a boron-chelate four-ring-fused π-conjugated core
Li, Di; Zhang, Hongyu; Wang, Chenguang; Huang, Shuo; Guo, Jianhua; Wang, Yue; Journal of Materials Chemistry 22 (2012) 4319–; doi:10.1039/c1jm14606h

data_7207374
_publ_section_title
;
 Construction of full-color-tunable and strongly emissive materials by
 functionalizing a boron-chelate four-ring-fused \p-conjugated core
;
_journal_issue                   10
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              4319
_journal_paper_doi               10.1039/c1jm14606h
_journal_volume                  22
_journal_year                    2012
_chemical_formula_sum            'C27 H23 B N2 O S'
_chemical_formula_weight         434.34
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 132.518(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.017(3)
_cell_length_b                   12.930(3)
_cell_length_c                   18.193(6)
_cell_measurement_temperature    293(2)
_cell_volume                     2256.9(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0489
_diffrn_reflns_av_sigmaI/netI    0.0414
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            21232
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    0.166
_exptl_absorpt_correction_T_max  0.9828
_exptl_absorpt_correction_T_min  0.9534
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.194
_refine_diff_density_min         -0.222
_refine_diff_density_rms         0.036
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         5154
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0804
_refine_ls_R_factor_gt           0.0445
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0501P)^2^+0.2949P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1006
_refine_ls_wR_factor_ref         0.1137
_reflns_number_gt                3355
_reflns_number_total             5154
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1jm14606h.txt
_cod_data_source_block           6
_cod_original_cell_volume        2256.9(10)
_cod_original_sg_symbol_H-M      p2(1)/c
_cod_database_code               7207374