Dibenzophosphaborin: a hetero-pi-conjugated molecule with fluorescent properties based on intramolecular charge transfer between phosphorus and boron atoms.
Agou, Tomohiro; Kobayashi, Junji; Kawashima, Takayuki; Organic letters 7 (2005) 4373–4376; doi:10.1021/ol051537q

data_1506690
_publ_section_title
;
 Dibenzophosphaborin: a hetero-pi-conjugated molecule with fluorescent
 properties based on intramolecular charge transfer between phosphorus and
 boron atoms.
;
_journal_issue                   20
_journal_name_full               'Organic letters'
_journal_page_first              4373
_journal_page_last               4376
_journal_paper_doi               10.1021/ol051537q
_journal_volume                  7
_journal_year                    2005
_chemical_formula_sum            'C30 H27 B P'
_chemical_formula_weight         429.30
_space_group_IT_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_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.835(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.138(4)
_cell_length_b                   16.833(9)
_cell_length_c                   16.975(9)
_cell_measurement_temperature    120(2)
_cell_volume                     2323(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.522
_diffrn_measured_fraction_theta_max 0.522
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_sigmaI/netI    0.1239
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            9578
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    0.134
_exptl_absorpt_correction_T_max  0.9933
_exptl_absorpt_correction_T_min  0.9360
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             908
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.235
_refine_diff_density_min         -0.216
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.942
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         2774
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.942
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0445
_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^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0796
_refine_ls_wR_factor_ref         0.0871
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_reflns_number_total             2774
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol051537qsi20050705_122331.cif
_cod_data_source_block           ta1203
_cod_database_code               1506690