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_4101553
_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         'C32 H39 B N2 O2'
_chemical_formula_sum            'C32 H39 B N2 O2'
_chemical_formula_weight         494.49
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 99.871(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.7197(3)
_cell_length_b                   12.8542(2)
_cell_length_c                   22.0126(5)
_cell_measurement_temperature    173
_cell_volume                     5497.2(2)
_computing_publication_material  CIFGEN_IN_OpenMoleN_(_1997)
_computing_structure_refinement  LSFM_OpenMoleN_(_1997)
_computing_structure_solution    Direct_methods_(SIR,_Burla_et_al.,_1989)
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
  14188 reflections were collected using program Collect
 ("Collect" Data collection software, Nonius B.V., 1998)
 The conditions were as follow : crystal to detector distance =  36. mm.
 Scan angle =  1.5 deg 1 scans of   80 sec per frame.
 Data collection was divided into  2 set(s)
 with the following starting angles and number of frames :

 Set 1 Theta =    8.80 Omega =    0.00 Kappa =    0.00  121 frames
 Set 2 Theta =   -8.50 Kappa =  -81.00 Phi   =    0.00   32 frames
 Friedel pairs were averaged. Internal R = 0.04
;
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       '\p scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.040
_diffrn_reflns_av_sigmaI/netI    0.333
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            14188
_diffrn_reflns_theta_full        29.98
_diffrn_reflns_theta_max         29.98
_diffrn_reflns_theta_min         2.5
_diffrn_source                   xray_tube
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.19
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             2128
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.235
_refine_diff_density_min         -0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.589
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     334
_refine_ls_number_reflns         4712
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.120
_refine_ls_R_factor_gt           0.061
_refine_ls_shift/esd_mean        0.002
_refine_ls_shift/su_max          0.023
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.202
_refine_ls_wR_factor_ref         0.069
_reflns_number_gt                4712
_reflns_number_total             8298
_reflns_threshold_expression     >3.0\s(I)
_cod_data_source_file            ja062405asi20060407_122356.cif
_cod_data_source_block           st1519
_cod_database_code               4101553