Synthesis and photophysical properties of borondipyrromethene dyes bearing aryl substituents at the boron center.
Goze, Christine; Ulrich, Gilles; Mallon, Laura J; Allen, Ben D; Harriman, Anthony; Ziessel, Raymond; Journal of the American Chemical Society 128 (2006) 10231–10239; doi:10.1021/ja062405a

data_4101552
_publ_section_title
;
 Synthesis and photophysical properties of borondipyrromethene dyes
 bearing aryl substituents at the boron center.
;
_journal_issue                   31
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10231
_journal_page_last               10239
_journal_paper_doi               10.1021/ja062405a
_journal_volume                  128
_journal_year                    2006
_chemical_formula_moiety         'C38 H39 B N2'
_chemical_formula_sum            'C38 H39 B N2'
_chemical_formula_weight         534.52
_chemical_name_systematic
; 
 ? 
;
_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                77.893(5)
_cell_angle_beta                 90.229(5)
_cell_angle_gamma                67.596(5)
_cell_formula_units_Z            4
_cell_length_a                   13.232(5)
_cell_length_b                   13.929(5)
_cell_length_c                   18.537(5)
_cell_measurement_reflns_used    5297
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.782
_cell_measurement_theta_min      0.998
_cell_volume                     3075.0(18)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) COLLECT (Hooft, 1998)'
_computing_data_collection
'DENZO (Otwinowski & Minor, 1997) COLLECT (Hooft, 1998)'
_computing_data_reduction        'HKL package (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 1980-2004)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-92 (Burla, 1989)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .971
_diffrn_measured_fraction_theta_max .971
_diffrn_measurement_device_type  'Nonius kappa-CCD diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_sigmaI/netI    0.0514
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10071
_diffrn_reflns_theta_full        20.10
_diffrn_reflns_theta_max         20.10
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    0.066
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.155
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.13
_refine_diff_density_max         .245
_refine_diff_density_min         -.192
_refine_diff_density_rms         .044
_refine_ls_extinction_coef       0.012(2)
_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   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     759
_refine_ls_number_reflns         5651
_refine_ls_number_restraints     58
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0935
_refine_ls_R_factor_gt           0.0657
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1220P)^2^+1.1813P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1781
_refine_ls_wR_factor_ref         0.2042
_reflns_number_gt                4000
_reflns_number_total             5651
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja062405asi20060407_122340.cif
_cod_data_source_block           GUCG001N
_cod_database_code               4101552