Multichannel-Emissive V-Shaped Boryl-BODIPY Dyads: Synthesis, Structure, and Remarkably Diverse Response toward Fluoride.
Swamy P, Chinna Ayya; Mukherjee, Sanjoy; Thilagar, Pakkirisamy; Inorganic chemistry 53 (2014) 4813–4823; doi:10.1021/ic402470a

data_4338341
_publ_section_title
;
 Multichannel-Emissive V-Shaped Boryl-BODIPY Dyads: Synthesis, Structure,
 and Remarkably Diverse Response toward Fluoride.
;
_journal_issue                   10
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4813
_journal_page_last               4823
_journal_paper_doi               10.1021/ic402470a
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C33 H32 B2 F2 N2'
_chemical_formula_sum            'C35 H0.5 B2 F2 N2'
_chemical_formula_weight         516.23
_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                67.298(5)
_cell_angle_beta                 67.374(5)
_cell_angle_gamma                89.883(5)
_cell_formula_units_Z            2
_cell_length_a                   10.859(5)
_cell_length_b                   11.642(5)
_cell_length_c                   13.179(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1397.6(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.1353
_diffrn_reflns_av_sigmaI/netI    0.2024
_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       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            22595
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.972
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.216
_refine_diff_density_min         -0.190
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.924
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         4879
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.924
_refine_ls_R_factor_all          0.2799
_refine_ls_R_factor_gt           0.0769
_refine_ls_shift/su_max          0.095
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0603P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1419
_refine_ls_wR_factor_ref         0.1775
_reflns_number_gt                1509
_reflns_number_total             4918
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic402470a_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 4338341--4338343.cif.'
_cod_original_sg_symbol_Hall     '-p 1'
_cod_original_sg_symbol_H-M      'p -1'
_cod_original_formula_sum        'C35 H0.50 B2 F2 N2'
_cod_database_code               4338341