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_1506689
_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 H30 B P'
_chemical_formula_weight         432.32
_chemical_name_systematic
; 
 ? 
;
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_symmetry_space_group_name_Hall  '-P 2ybc'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.0000(17)
_cell_angle_beta                 95.9348(18)
_cell_angle_gamma                90.0000(17)
_cell_formula_units_Z            4
_cell_length_a                   8.583(4)
_cell_length_b                   18.449(8)
_cell_length_c                   15.254(7)
_cell_measurement_temperature    120(2)
_cell_volume                     2402.5(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.919
_diffrn_measured_fraction_theta_max 0.919
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
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_diffrn_reflns_av_sigmaI/netI    0.0376
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
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_diffrn_reflns_limit_l_min       -18
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_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.25
_exptl_absorpt_coefficient_mu    0.130
_exptl_absorpt_correction_T_max  0.9621
_exptl_absorpt_correction_T_min  0.9261
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.286
_refine_diff_density_min         -0.296
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         3886
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0565
_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^)+(0.0587P)^2^+1.8655P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol051537qsi20050705_122304.cif
_cod_data_source_block           pb
_cod_original_cell_volume        2402.6(18)
_cod_database_code               1506689