Two-photon excited fluorescence of BF2 complexes of curcumin analogues: toward NIR-to-NIR fluorescent organic nanoparticles
Anthony D'Aleo; Abdellah Felouat; Vasile Heresanu; Alain Ranguis; Damien Chaudanson; Artak Karapetyan; Michel Giorgi; Frederic Fages; Journal of Materials Chemistry C 2 (2014) 5208–5215; doi:10.1039/C4TC00543K

data_7233739
_publ_section_title
;
 Two-photon excited fluorescence of BF2 complexes of curcumin analogues:
 toward NIR-to-NIR fluorescent organic nanoparticles
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              5208
_journal_page_last               5215
_journal_paper_doi               10.1039/C4TC00543K
_journal_volume                  2
_journal_year                    2014
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C21 H19 B F2 O4'
_chemical_formula_sum            'C21 H19 B F2 O4'
_chemical_formula_weight         768.34
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_cell_angle_alpha                73.452(1)
_cell_angle_beta                 68.556(1)
_cell_angle_gamma                69.722(1)
_cell_formula_units_Z            4
_cell_length_a                   11.1429(4)
_cell_length_b                   14.0177(4)
_cell_length_c                   14.2677(5)
_cell_measurement_reflns_used    22355
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      1.56
_cell_measurement_wavelength     0.71073
_cell_volume                     1913.58(11)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'Omega + Phi scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.076
_diffrn_reflns_av_unetI/netI     0.088
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            22355
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.56
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.103
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.256
_refine_diff_density_min         -0.338
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         7794
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.1912
_refine_ls_R_factor_gt           0.0792
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1490P)^2^+0.1514P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2264
_refine_ls_wR_factor_ref         0.308
_reflns_number_gt                3153
_reflns_number_total             7794
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            J-Mater-Chem-C-2014-2-5208.cif
_cod_data_source_block           fa098
_cod_depositor_comments
;

2024-10-18
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C42 H38 B2 F4 O8'
_cod_original_formula_weight         768.34
_cod_original_formula_moiety         'C42 H38 B2 F4 O8'
_cod_original_formula_units_Z            2
_cod_database_code               7233739